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Hydrogen - Science topic

Hydrogen. The first chemical element in the periodic table. It has the atomic symbol H, atomic number 1, and atomic weight 1. It exists, under normal conditions, as a colorless, odorless, tasteless, diatomic gas. Hydrogen ions are protons. Besides the common H1 isotope, hydrogen exists as the stable isotope deuterium and the unstable, radioactive isotope tritium.
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I need to prepare a synthetic medium. In the literature, they used di-potassium hydrogen orthophosphate trihydrate. In my lab, di-potassium hydrogen orthophosphate ( anhydrous ) is available. can I use it? TIA
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This should not affect bacterial growth so long as you account for the different in molecular mass.
i.e. 1 gram of the trihydrate is the same as 0.763 gram of the anhydrous.
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As a design engineer in an engineering team whose work is developing a new gas turbine of 2 MW used for thermal power generation which is fuelled by non-carbon fuels, such as hydrogen and ammonia, your task is to analyse and design the combustion system for providing stable and efficient combustion in the gas turbine.
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There are currently no commercial models of 2mw gas turbines using hydrogen and ammonia as fuel, however, such models have been constructed in laboratory settings. In recent years, scientists have been exploring the use of hydrogen and ammonia as fuel for small-scale gas turbine engines. In one study, a 2mw gas turbine was powered with a mixture of hydrogen and ammonia, with an overall efficiency of approximately 32%. The turbine was able to maintain a stable output with an electrical efficiency of up to 37%. This type of model could be used to power small-scale energy production in remote areas or to supplement existing systems.
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The disagreement between the calculated value of the proton radius and the experimental measurement doesn’t imply that the contribution of unknown parricles is required, because the calculation within the Standard Model isn’t precise enough yet.
However it is certainly not the result of quantum fluctuations of spacetime, for the simple reason that they are negligible at these energies, in the absence of black holes.
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I calculate the amount of corrosion rate but I couldnot find any formula or documents to measure the hydrogen gas
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If I understand your question, the corrosion rate corresponds to an anodic process. If the corresponding cathodic process is only hydrogen evolution, then the current consumed in the hydrogen evolution is the same as that produced in the oxidation (corrosion) process. Thus, knowing the corrosion rate you may calculate the anodic current, equal to the cathodic current, and the, by using the Faraday equation, you may calculate the hydrogen production.
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which type of basis set has enough accuracy (6-31, 6-311G) for a reserch publucation (in view of optimun calculation time and highest accuracy) for opt+freq of dimond with 120 atom? (tetrahedral unit cell including rigid carbon strucure with hydrogen on surface). Dimond strucure was geometry optimized by hyperchem befor submit to gaussian.
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I extremely recommended 6-311G because This method is more accurate
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In theory, the voltage needed to be applied for water splitting is 1.23 V. When I apply 1.23 V, after 10 min system shows amplifier overloaded error so I decreased the voltage. I applied 0.7 V and I see hydrogen bubbles around the cathode ( Platinum as WE).
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Do your own home-work. Find what is the potential of water reduction at pH 14 versus SHE, Convert it to versus Ag/AgCl. Compare with your potential. Pay an attention to the sign of potential, negative or positive. Check, what reaction takes place in your experiment, water oxidation or reduction.
By the way, Ag/AgCl ref electrode is not recommended for basic solutions.
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I have collected a LSV data by taking Hg/HgO as the reference electrode. But I want to convert this one to RHE. Please suggest me the required conversion equation. 0.1M KOH was taken as the supporting electrolyte.
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For your question "1. what is the exact value of E0 (Hg/HgO) in 0.1M KOH?", we recently provided an answer in our report:
In this report, we provided both experimental and computational ways to obtain the potentials of Hg/HgO electrodes with different internal solutions.
I hope it helps your experiment!
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Dear researchers, I am performing research on solar heat for industrial production using concentrated solar power. From what I've seen in the literature, the production of green hydrogen using solar thermochemical water splitting is done using either solar tower or parabolic dish. I could not find a paper that investigated the use of parabolic trough collectors for green hydrogen production. I wonder if that's possible or not.
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According to the information contained in the paper entitled "Hydrogen Production: Thermochemical Water Splitting," prepared by the Office of Energy Efficiency and Renewable Energy, thermochemical water splitting uses high temperatures—from concentrated solar power or the waste heat of nuclear power reactions—and chemical reactions to produce hydrogen and oxygen from water. This long-term technology pathway has potentially low or no greenhouse gas emissions.
How Does It Work?
Thermochemical water-splitting processes use high-temperature heat (500°–2,000°C) to drive a series of chemical reactions that produce hydrogen. The chemicals used in the process are reused within each cycle, creating a closed loop that consumes only water and produces hydrogen and oxygen. The necessary high temperatures can be generated in the following ways:
  • Concentrating sunlight onto a reactor tower using a field of mirror "heliostats,"
  • Using waste heat from advanced nuclear reactors.
Numerous solar thermochemical water-splitting cycles have been investigated for hydrogen production, each with different operating conditions, engineering challenges, and hydrogen production opportunities. Typically direct cycles are less complex with fewer steps, but they require higher operating temperatures compared with the more complicated hybrid cycles. More than 300 water-splitting cycles are described in the literature. For more information, see Solar Thermochemical Hydrogen Production Research: Thermochemical Cycle Selection and Investment Priority.
Why Is This Pathway Being Considered?
Because solar- and nuclear-driven high-temperature thermochemical water-splitting cycles produce hydrogen with near-zero greenhouse gas emissions using water and either sunlight or nuclear energy.
Challenges remain, however, in the research, development, and demonstration of commercially viable thermochemical cycles and reactors:
  • The efficiency and durability of reactant materials for thermochemical cycling need to be improved.
  • Efficient and robust reactor designs compatible with high temperatures and heat cycling need to be developed.
  • The cost of concentrating mirror systems needs to be reduced for solar thermochemical systems.
Exciting progress continues in this field, leveraging synergies with concentrated solar power technologies and emerging solar-fuel production technologies.
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Hello, I need a model to simulate the electrolysis process using solar panels. Can you help me?
Thank you
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ssc_electrolyzer - use this command in MATLAB. it will open the model in SIMULINK.
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  1. How does the porosity and permeability of saline formations affect hydrogen storage efficiency?
  2. Can the use of different injection methods improve hydrogen storage efficiency in saline formations?
  3. How does the depth and temperature of saline formations impact hydrogen storage efficiency?
  4. Can the addition of certain minerals or compounds enhance hydrogen storage efficiency in saline formations?
  5. How does the pressure of hydrogen in the saline formation affect its storage efficiency?
  6. Can the use of multiple layers of saline formations increase the overall hydrogen storage efficiency?
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Thanks, Habib Ouadi
I always thought that H2 would be difficult to store underground, compared with methane. It appeared to be much more complex and beyond of my expertise. I found this paper interesting for me. It might be helpful for you as well.
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Dear Professor Yurii V Geletii would you tell me in which good journal I can publish my forthcoming articles, which as you say, can be accessible to major universities?
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Applications_Library/Memory/SONOS_Memory
I want to put the MSC Hydrogen degradation model into the SONONS structure.
How do I input and run the trap model and hydrogen diffusion model together in the nitride physics?
I want hydrogen to diffuse from nitride to oxide.
Please help.
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Dear Zhenguang Jin,
You may want to review the data below:
Modeling and Characterization of Hydrogen-Induced Charge Loss in Nitride-Trapping Memory
In fact, it is widely accepted that hydrogen affects the reliability of the memory device via the generation of positive charges or interface trapped charges [11,12]. E.g., the positive charge in the oxide reacts with H 2 or atomic hydrogen to create H + ions [13,14], and the H + ions could easily drift from tunnel oxide to the tunnel oxide/Si interface to break Si-H bonds under positive gate bias in program-state, and thereby, generate interface traps. And the dissociative H + and the generated interface traps could work as main contributors to capture and neutralize electrons injected from the channel of MOSFET, which brings about the elimination of effectively stored charges in Oxynitride layer, and the stored charge loss induces the V TP degradation, and ultimately cause sort test failure. ...
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Simulation of a hydrogen permeation test on a multilayer membrane
To understand a metal susceptibility to Hydrogen Embrittlement (HE), it is important to quantify the diffusion of hydrogen through a metallic membrane. However the parameters directly accessible from electrochemical permeation experiments are the time required for a stream to be observed and the flux saturation corresponding to a steady state. The literature offers different models to obtain the diffusion coefficient from these curves. But this diffusion coefficient is not that of the membrane alone because it also takes into account the surface state and the kinetics of trapping. For some thicknesses of membrane and surface coatings (oxide) this approximation cannot be considered fair. We propose to simulate numerically the influence of the oxide thickness on the effective diffusion coefficient taking into account the trapped hydrogen.
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Numerical Study of Hydrogen Trapping: Application to an API 5L X60 Steel
A numerical finite difference method is developed here to solve the diffusion equation for hydrogen in presence of trapping sites. A feature of our software is that an optimization of diffusion and trapping parameters is achieved via a non linear least squares fit. On the other hand, we have demonstrated that usual electrochemical hydrogen permeation tests are enough to assess hydrogen free energies of trapping in the range of −35 kJ/mol to −70 kJ/mol. These conclusions are obtained by assuming the presence of saturable traps in local equilibrium with hydrogen and are validated by means of simulated permeation and degassing transients. In addition, we check our model performing electrochemical hydrogen permeation tests at 30°C, 50°C, and 70°C, on an API 5L X60 as received steel state to study its trapping and diffusion properties considering only one type of trapping site. The binding energies () and the trap densities () are determined by fitting the theoretical model to the experimental permeation data. The steel presents a high density of weak traps,  KJ/mol, namely,  mol cm−3. Strong trapping sites which alter the shape of the permeation transient are also detected; their values ranged from 57 to 72 KJ/mol.
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It will be appreciable if you suggest me paper on this basis.
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The Low Temperature Water Gas Shift (LT-WGS) reaction is a reaction between carbon monoxide (CO) and water vapor (H2O) to form carbon dioxide (CO2) and hydrogen (H2). According to Le Chatelier's principle, the presence of CO2 in the feed gas will affect the equilibrium of the LT-WGS reaction by shifting the equilibrium to the right. This means that the reaction will favor the formation of CO2 and hydrogen, and the conversion of CO to CO2 will increase.
The reason for this shift is that the addition of CO2 increases the concentration of a product, which shifts the equilibrium to the side with fewer moles of gas. Since the reaction produces CO2, the addition of CO2 to the feed gas will increase the concentration of CO2, which will shift the equilibrium towards the side with more CO2, thus increasing the conversion of CO to CO2.
Additionally, CO2 in the feed gas would also shift the equilibrium to the right by decreasing the partial pressure of H2O which is a reactant in the reaction.
It is worth mentioning that the addition of CO2 in the feed gas can also increase the reaction rate and improve the performance of the reactor. However, adding CO2 also increases the complexity of the process and the need for more sophisticated equipment and control systems.
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Green hydrogen can be stored and transported in several ways, including compressed hydrogen gas, liquid hydrogen, methanol, and ammonia. Liquid ammonia has a higher capacity for hydrogen storage by volume compared to liquid hydrogen, with a capacity of 121 kg H2/m3 for ammonia compared to 70.8 kg H2/ for liquid hydrogen. At room temperature, ammonia can be stored at a relatively low pressure (0.99 MPa), which is significantly lower than the pressure required for liquid hydrogen storage. However, ammonia has a lower energy density than hydrogen (18.6 MJ/kg compared to 142.8 MJ/kg for hydrogen gas at standard temperature and pressure) and a higher mass density (600 kg/m3 compared to 70.8 kg/m3 for liquid hydrogen), which can make it more challenging to store and transport. Methanol is another potential option for hydrogen storage, but it has a lower energy density compared to ammonia (20.1 MJ/kg), and utilization release CO2, which can be a concern from an environmental perspective. The decomposition of ammonia to release hydrogen requires a relatively large amount of energy (30.6 kJ/mol H2), while the regasification of liquid hydrogen only requires a small amount of energy (0.907 kJ/mol H2). This can make the utilization of ammonia as a hydrogen storage and transportation medium less energy efficient.
Give your opinion.
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Dear all, the LOHC process is more safer and economic. Please have a look at the following documents. My Regards
10.1039/C4EE03528C
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I use 6311g++(2df, 2pd) and cam-b3lyp method.
I use a system wuith 16 proccesores and 16 GB. I only want the HF of a symetric hydrocarbon with 180 atom (only carbon and hydrogen, saturated carbons) already the molecule is opt+freq with 631g. I use the optimized log file to calculatiobn the energy. Is it possible to write a code in the input file to shorten the time of calculation?
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To shorten the calculation period you can use a smaller basis set, although it may affect the accuracy. If you are dealing with pure organic compounds you do not need a substantially large basis set.
The main method to decrease the calculation period is to use a computer cluster.
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we are working on ammonia decomposition to produce Hydrogen and Oxygen gas
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Thank you for the reply Leandro
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I am looking for novel Ph.D. research areas focusing mainly on Hydrogen production/storage that are related to industrial engineering, specifically in optimization, Supply chain management.
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Although I believe Hydrogen is a key fuel for the future. I would say one of the key questions is regarding the hydrogen production, transportation and usage efficiency, as there are losses during this entire chain. So from the original energy, how much is actually delivering work, and what are the pathways to make it more efficient.
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Why hydrogen is stored at high pressures when used for engines. Is it suitable for petrol engines or diesel engines or both. How to induct hydrogen into diesel engines. Is it possible to mix hydrogen with NH3. If so, How.
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According to the US Office of Energy Efficiency and Renewable Energy, hydrogen storage is a key enabling technology for advancing hydrogen and fuel cell technologies in applications, including stationary power, portable power, and transportation. Hydrogen has the highest energy per mass of any fuel; however, its low ambient temperature density results in a low energy per unit volume, therefore requiring the development of advanced storage methods with the potential for higher energy density. Hydrogen can be stored physically as either a gas or a liquid. Storage of hydrogen as a gas typically requires high-pressure tanks (350–700 bar [5,000–10,000 psi] tank pressure). Storage of hydrogen as a liquid requires cryogenic temperatures because the boiling point of hydrogen at one-atmosphere pressure is −252.8°C. Hydrogen can also be stored on the surfaces of solids (by adsorption) or within solids (by absorption).
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What factors could be contributing to the observed difference in hydrogen purity between a series configuration and a parallel configuration of a 4-cell alkaline electrolysis system, where the solution conditions (temperature, KOH concentration and flow rate) are held constant? In the series configuration, the overall voltage is 8 volts (2 volts per cell) and the hydrogen purity is about 92%, while in the parallel configuration the overall voltage is 2 volts and the hydrogen purity is about 98%. What mechanisms or processes might be responsible for this difference in hydrogen purity?
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Just curious. How do you collect hydrogen and what are contaminants? Does your potentiostat have sufficient power for both configuration?
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In general, global double hybrid functional (ex. B2LYP) is outperform their range-separated(RS) counterparts(ex. wB2LYP). However, RS performs better in self-interaction error(SIE) for hydrogen atoms..
When calculating Li complexes(Li-tert-BuO_dimer to hexamer) for free energies, what kind of functional is appropriate?
I wonder what's more adequate for my calculation among B2LYP and wB2LYP.
(I'll use 6-311g(d,p) basis set)
And also, I don't know what is self-interaction error.
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This is a nice review about SB2LYP is never a double hybrid functional, it usually refers to the hybrid functional part of double hybrid functional B2PLYP.
It is also worth to note that currently one of best functionals for general purpose is ωB97M(2), which is a range-separated double hybrid functional.
For your purpose, I suggest ωB97M-V, which shows very good performance in calculating thermochemistry data for wide variety of systems. ωB97M-V markedly outperforms the much more expensive B2PLYP. SIE problem of ωB97M-V is insigificant as it is a range-separated functional with 100% HF composition in long-range part.
This is a nice review about SIE: DOI: 10.1002/wcms.1631.IE: DOI: 10.1002/wcms.1631.
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For testing the design safety of hydrogen tanks, standards like ISO 15869, EC79, JARI 2002, KHK S0128, etc. are usually preferred. However, for transportation of these tanks TPED, DOT, TC/UN, KGS, JIS, etc. certification needs to be obtained. Can anyone explain that what are the tests which the tank will need to pass for TPED certification?
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The tests that are required for TPED certification of hydrogen tanks include: * Pressure Test: A pressure test is performed to check the integrity of the tank and to make sure that the tank can withstand the maximum pressure it is designed for.
* Impact Test: This test is to check the resistance of the tank to impacts and vibrations.
* Leak Test: The tank is tested for any leaks or defects in the welds.
* Thermal Test: The tank is tested for its ability to withstand extreme temperatures.
* Drop Test: This test is to check the stability of the tank when it is dropped from a certain height.
* Burst Test: This test is to check the integrity of the tank when it is subjected to igh pressure.
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I saw that some research papers added hydrogen to the geometry they were studying in Gaussian 9, even though that geometry (C2N nanosheet) didn't have hydrogen. I've also seen that adding hydrogen to a structure (like a C2N 2D nanosheet) eliminates the negative frequency, but gaussian 9 frequency calculation gives negative frequency mode even without adding hydrogen in C2N 2D nanosheet.
However in Dmol3 calculation, Dmol3 does not require adding extra hydrogen. So I wanted to know that is this ok to add extra hydrogen in a geometry??? or is it wrong process.
I've included two C2N structures below. One has extra hydrogen (in Gaussian 09), and the other doesn't (in Domol3)
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Ismail Badran All vibrational frequencies are positive when i added extra hydrogen atoms. To avoid negative frequencies I needed to add hydrogen atom in the system cause with adding hydrogen the system shows several negative frequencies. Though in actual C2N nanosheet there is no hydrogen atom there.
So I wanted to know that is this ok to add hydrogen in gaussian 9 frequency calculation to avoid negative frequencies???
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What type of reactor is best, conditions mass/mole , energy balance....
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You mean getting water through electrolysis, which decomposes into oxygen and hydrogen. After that, hydrogen is mixed in the presence of a catalyst with carbon dioxide to produce methane.
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i mean any example for "idea to application" in the case of solid state hydrogen storage systems like liquid hydrogen and compressed gas. is there any patent or any research journals regarding that?
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James Dewar was the first who obtained the solid hydrogen in 1899. Solid hydrogen has a very low density of 0.086 g/L (compared with 0.050g/L for the liquid form). Thus, you don't have any reasonable improvement converting hydrogen from liquid to solid state.
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When will the green transformation include avionics? When will hydrogen-oxygen-fueled aircraft be developed? When will emission-free aviation based on hydrogen-oxygen jet technology be developed? When will passenger and cargo planes powered by hydrogen-oxygen jet engines be built?
Since space shuttles, which were already built several decades ago, flew to the planet's orbit and were powered by hydrogen-oxygen fuel, it should be technically possible to build passenger and cargo planes powered by hydrogen-oxygen jet engines.
With the urgent transition to a zero-carbon economy, there is growing pressure to extend the green transition to avionics as well, i.e. to build zero-emission, zero-greenhouse-gas-emitting aircraft, and hydrogen-oxygen jet engines are such a solution. In the future, as part of the zero-carbon economy, such technological solutions should become widespread, and thus the green transformation should also include the aviation sector. The question then arises, when will this happen? When will avionics also be pro-environmentally transformed as part of the pro-environmental transformation of the economy and reduction of CO2 emissions into the atmosphere?
Is it possible to build passenger and cargo aircraft powered by hydrogen-oxygen jet engines?
Is it possible to build transcontinental space passenger aircraft powered by hydrogen-oxygen jet engines?
Is it possible to also build small jet passenger and cargo aircraft powered by hydrogen-oxygen engines?
Will avionics also be pro-environmentally transformed as part of a pro-environmental transformation of the economy and reduction of CO2 emissions into the atmosphere?
When will the green transformation also include avionics?
When will emission-free aviation be established?
What do you think about this topic?
What is your opinion on this issue?
Please answer,
I invite everyone to join the discussion,
Thank you very much,
Best wishes,
Dariusz Prokopowicz
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Several prototypes of hydrogen fueled jets have been already built by different companies. The main and not yet resolved problem of hydrogen fueled vehicles is the storage of hydrogen on the board. Liquid hydrogen has a density of 8 MJ/L, whereas gasoline has a density of 32 MJ/L. A hydrogen fueled airplane becomes a flying fuel tank.
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I have a PDB file . I have to remove hydrogen atom from CYS residues. I manually did it and when I'm running pdb2gmx command, it shows error about the hydrogen atoms. I tried -ignh flag but it ends up adding hydrogen to the residue. What should I do ? I need a topology file without hydrogen atoms in the structure file.
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I'm not sure if this discussion is already solved by Deepak Raj answer, but manually removing hydrogens from the amino acid mean that the chemical structure of the amino acid did not match the default topology of the forcefield in GROMACS, and assumably generated an error. Using -ignh will automatically add the missing hydrogens to the incorrect amino acid structure.
are you trying to recreate an intermediate state of enzymatic reaction? if so, i don't think gromacs supports it. But, I heard QM-MM support catalytic reactions. Hopefully it solved your problem!
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I'm a student. I'm simulating the production of ammonia from nitrogen and hydrogen as shown in Figure 2 and want to know the costs. But found that the value could not be viewed and encountered an error as shown in Figure 1 if you want more data or know how to solve pls answer my question.
cooler :
"ERROR> 'HE - 6' SPECIFIED AREA DIFFERS FROM CALCULATED AREA BY >10 PERCENT.
Heat transfer area INPUT: 1.105 CALC: 5.236 SF"
Turbine :
"ERROR> 'TUR- 94' ACTUAL GAS FLOW RATE INLET IS OUT OF RANGE
ERROR> 'TUR- 94' DESIGN GAUGE PRESSURE INLET IS OUT OF RANGE
ERROR> 'TUR- 94' DESIGN TEMPERATURE INLET IS OUT OF RANGE"
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A lot poor equipment specifications, you need to understand each an every equipment in the Aspen environment and how it operated before carry out full process architecture
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The hydrogen isomers of ortho and para differ in their proton spin and thermal properties.
Some scholars have been carrying out simulations of ortho to para hydrogen conversion in simulating software like aspen hysys and some other software but yet I do not know how they go about doing it.
Any response is appreciated.
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aspen database has both ortho and para hydrogen. If you find difficulties in finding the components, find the cas number and enter it.
Hope this helps
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Hello all.
I have a .gro file, from which I have to delete certain number of hydrogen atoms from specific residues. I tried doing it manually, but the atom numbers get mixed up and the file does not open. Can anyone suggest how to do it ?
Thanks.
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Thank you. It helped.
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Photocatalyst uses ultra-violet radiation to active a catalyst and occurs a chemical reaction. Experimentally, the use of UV source is very dangerous for health. A lot of precautions are considered for using UV source. Hence, i would like to use a heat activated catalyst to generate *OH.
Thanks to all.
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I am trying to use hydrogen produced from the Alkaline electrolyzer in production of Green Ammonia. I have researched online and found most of the ammonia synthesis are done in Aspen plus or HYSYS or dwsim or similar like that.
I am trying to make Ammonia synthesis model in MATLAB but I am having problem in here. Originally I am not the chemical engineering student, so I don't know much of dynamic mass and energy balance. Is there a good resource which I can use for modelling Ammonia synthesis in MATLAB?
Alkaline electrolyzer model is made on MATLAB simulink, so I am trying to make Ammonia synthesis model on MATLAB too.
Please help me in here if you know something.
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I'm also not from the chemical engineering. However, I know some fundamental principles (i.e., Conservation of Mass, Darcy's law, Fick's laws, Fourier's law) related to the chemical processes because I searched and read a lot. There is no shortcut unless you have a personalized one-on-one teacher. Start by extracting the knowledge from this article:
You are advised to derive the mathematical model first before implementing it in MATLAB/Simulink.
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Is there a solution for liquid hydrogen and gas hydrogen transmission line leakage?
What is your suggested software for simulating the hydrogen transfer process in pipelines?
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Hi,
I’m more a specialist in Fuel Cell Air supply.
I can give you only a general statement for pipelines with gaseous H2:
If the right steel alloy is used, diffusion of H2 will be no issue.
As liquid H2 has a temperature of -253 °C it is very questionable to use a pipeline.
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Hello Everyone !
I was trying to derive the solubility of the hydrogen in the metal hydride in the PCT curve for the first and the third segment of the curve and was wondering if someone can share me the document in which the derivation is provided .
Thank you
regards
Ketan
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Hi,
I’m more a specialist in Fuel Cell Air supply.
Sorry I have no answer for you.
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I'm trying to design a pilot plant process for the conversion of methane into hydrogen and solid carbon via molten metal catalytic cracking, and I'm struggling to find a good resource to follow for the design process.
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Hi Jacob, The main design criteria for such a reaction column should be around a safety of this process. You will deal with a hot and extremally explosive gases as CH4 and H2. First advise - this reactor must be absolutely tight and designed to a standards as a pressure vessle. All materials of construction must be certified to the standards and be able to deal with a hot H2. You need to introduce a purge line with an inert gas (N2 or Ar) and purge it till all trases of O2 in reactor will disappear before starting your process. Your molten metals must nor release any trases of O2 during this process. You have to introduce a Pressure safety valve to all of your columns. All other valves need to compilan to the explosive gases standards. I will advise you to get a consultant from appropriate companies which dealing with such an equipment (Hatch or Alfa Laval). If you don't have an experience to deal with such a hazardous materials and processes, don't do it yourself. You can kill yourself and others in your lab.
Regards,
Eugene
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I have to solve this problem, but im not an expert on CVD technique, i tryed to look for some usefull sources but i couldn't find anything can some one explain it or link something that could help?
Calculate the growth rate of the silicon epitaxial layer using reduction reaction of hydrogen and tetrachlorosilane mixture. The concentration of tetrachlorosilane in the gas flow is 0.1% (volume), the process is carried out under atmospheric pressure at the temperature set at 1273 K. Si: Ca = 5 × 1022 cm-3, hg = 7 cm/s (between 5 and 10), k = 8.62.10-5 eV/K - Bolzmann constant. Experimentally is established that surface reaction rate ks is 0.302 cm/s. Cg ~ pSiCl4/(kT)
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This question is explained in the Semiconductor Devices (Physics and Technology), S. M. SZE.
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I am looking for an alternative way to purge hydrogen (in order to obtain certain desired products in an anaerobic process). Hence, to my knowledge, mass flow controllers are regularly used for H2 injections. However, I also wanted to know if there is any other alternative way to purge hydrogen gas into an anaerobic bioreactor at any flow rate (different flow rates in case of different MFCs)? If yes, then please do let me know about some additional information about this and also about MFCs.
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mass flowmeters just measure gas flow in terms of mass e.g. in (kilo)gram/hour.
We use these flowmeters at industrial scale to measure the biogas production of our plants and send the signal to a PLC - SCADA system.
Flow and other meters can provide a standard analog output signal which is typically a loop current of 4 - 20 mA resulting in a voltage of 1 - 5 V across a precision resistor of 5000 Ohm.
A digital output can be standard 8-bit coded ASCII data send over RS232C or RS485 communication lines at a certain bit rate (baud) or other protocols such as the 2-way HART industrial standard which is superimposed on the standard 4-20 mA analog signal.
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Hello everyone,
I am currently trying to run an IRC calculation for a RO2 structure isomerizing to the QOOH structure for the Ethanal +OH system. The RO2 and QOOH energies are agreeable with literature and the TS that was found seems to have the right imaginary frequency and movement, and it has an energy that is closer to the literature values. But whenever I run an IRC calculation, I see on GaussView that the hydrogen abstraction stops halfway and then goes back to the RO2 without ever forming a bond for the QOOH. I have tried reducing the step size, increasing the maxpoints, and even trying LQA. I have also tried doing separate IRC calculations for the forward and reverse reactions, to no fruition. Is this an indication that the TS is still wrong, or maybe the QOOH structure is incorrect? Or, is there a keyword in the route section that I am missing?
Please advise, thank you.
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In that case, I would say that the TS is correct, if each optimization leads to different structures. How large is the energy difference between the RO2 and QOOH structures in the IRC? If it is too large and the TS lies very close in energy to QOOH, maybe it goes back too "easily" and that's why the IRC didn't land on that structure.
Something you can do to mimic an IRC using the manual displacement approach is to repeat it, but instead of going as far as 1.00 and -1.00, go just to 0.25 and -0.25, and then use opt=(calcall,maxstep=5). By using such a small step size and calculating force constants analytically at each step, the result you would get will be very similar to that of a "true" IRC. And if you get again the same result as before (one goes to RO2, the other to QOOH), then you will have more than enough reliable evidence that the TS is correct.
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trying to understand the risks of a cu component served under the gas containing h2 as a main compound.
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Thank you, Emma Marie Hamilton White ! Sure!
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I am thinking about the future fuel system. and I think hydrogen fuel is best for the future power system. now days all of us interest electric vehicles(EV). EV has one problem that is, the charging system. To charge those batteries all country have to update the power grid. some country update the power system.
but is that all???
we are fully dependent on batteries. all of electric product now control by batteries. now renewable energy also store by batteries. But the batteries have life time. after that recycle the batteries. but It not so easy process. some country doesn't have any recycle system like Bangladesh, india, nepal, pakistan, etc.
So I think all of us should work in hydrogen fuel. It is 100% environment friendly.
Am I right or wrong????
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Dear Sonat Ghosh,
Yes, I also think along the same lines as you. Hydrogen fuel is the future of both motoring, road system communication and energy supply for buildings, businesses, etc. It is the most clean, pro-environmental and pro-climate energy source. On the other hand, it is essential to improve the technology for recycling used batteries, expanding and modernising electricity grids, building hydrogen production facilities powered by electricity from other types of renewable energy sources such as solar, wind or other energy. This issue is particularly important in the context of the necessary pro-environmental and pro-climate transformation of the energy sector, i.e. the development of emission-free energy sources. This is particularly important in order to smoothly and quickly reduce CO2 emissions into the atmosphere, slow down the process of global warming and limit the scale of any future climate catastrophe.
Best regards,
Dariusz Prokopowicz
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I must measure temperature and ion density of 3-10eV plasma of hydrogen and boron at 5-50 pascals
As long as there are magnetic and electric fields, I can not install sensors inside
The first ionization energy of Hydrogen and Boron are 13.9eV and 8.3eV that corresponds to 91nm and 149nm, but there are no sensors for that frequencies
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Langmuir probe works in plasma exposed to magnetic field?
My plasma generates high density fusions, probe must withstands that
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I performed Gas chromatography for mixture of gases (hydrogen, methane and carbon dioxide) using the following conditions: Nitrogen as carrier gas, injector temperature - 50 degree celsius, and detector - 120 degree celsius. The peaks generated are positive for hydrogen and methane, but negative for carbondioxide. Kindly state the reason for the above issue.
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The negative peak might arise from the contamination of your carrier gas. Try to use pure helium as your carrier gas.
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Can hydrogen and/or fusion-based power generation become the main source of carbon-free energy in the future?
Or can hydrogen and/or fusion-based power generation become the main source of carbon-free energy in the future?
Is it possible to significantly accelerate the pro-environmental transformation of the energy sector by the end of this decade based on the development of carbon-free energy sources?
Is it possible for carbon-free energy sources to become the main sources of energy by the end of this decade?
Is it possible for hydrogen and fusion-based energy to become major energy sources by the end of this decade?
What do you think about this?
What do you think on this subject?
Please reply,
I invite you all to discuss,
Thank you very much,
Regards,
Dariusz
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Despite the strong lobby of the oil sector and the energy sector based on coal combustion, thanks to the technological progress and the growing environmental and pro-climate awareness of citizens, the interest of companies and enterprises in the commercialization of hydrogen production processes for the development of zero-emission, clean hydrogen energy is growing. For this purpose, i.a. Solar and / or wind farms are built to generate the electricity needed to produce hydrogen. Nuclear energy, too, and a future nuclear fusion, could prove to be of great help in this matter. Some companies that, for example, already mass-produce hydrogen cars, have developed strategies for the development of hydrogen energy taking into account various sectors and industries of the economy. In the future, hydrogen energy will supply energy not only to mechanical vehicles, passenger and space planes, but also to be a source of energy for enterprises, residential buildings, etc.
What is your opinion on this topic?
Please reply,
I invite everyone to the discussion,
Thank you very much,
Best regards,
Dariusz Prokopowicz
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The reaction happened in MeOH with 50 bar of hydrogen and Ni on alumina catalyst. I just wonder in what mechanism this product can be formed.
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You use the decomposition technique in water solvent environment.
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I found that hydrophobic comprised of many types such as pi-sigma interaction, alkyl interaction etc. What are the differences between them? Can someone enlighten me? I am still new in this field. Thank you in advance.
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The intermolecular interaction of two hydrophobic/hydrophilic molecules can consist of two or more contributions. For example, the intermolecular interaction of alkyl carboxylic acids in water consists of a hydrogen bond and a hydrophobic interaction. The intermolecular interaction of two pyrimidine bases consists of a stack and a hydrophobic interaction. Two hydrophobic ions with opposite charges from electrostatic and hydrophobic interaction. Such a division can be made by changing the Gibbs energy of their contributions.
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How does the polarity of water change by the dissolution of hydrogen?
Is hydrogen-rich water more polar than pure water?
Can you explain the mechanism and provide some references, please?
Thanks
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I don't know for sure, but I think that the polarity may change due to the formation of hydronium.
And based on what the hydronium molecule looks like, the polarity should increase.
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I am simulating a hydrogen load with an electrolyzer, a PV system, and the grid.
I have been trying to simulate for a while now but no matter how small the hydrogen load and how big the pv system it always tells me that is unfeasible due to hydrogen unmet load. I would like the grid to supply most of the hydrogen production, but I still can't make it work
any suggestions?
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You can use HOMER Pro 3.15 software for simulating Hydrogen system.
you will fine a separate option for hydrogen simulation.
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I want to do hydrogen and oxygen evolution reactions using nanoparticles synthesised using laser ablation method. But the yield is very low in this method.
is there a minimal requirement of quantity of the material (nanoparticles in my case) that is needed for the experiment. Like how much of the sample I need to prepare in order to carry out the reactions mentioned above.
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You will be implementing a heterogeneous catalytic reaction. The theory is simplified as follows. Molecules of the substance are adsorbed on the surface of the catalyst, activated to reach the activation energy, and then decomposed into hydrogen and oxygen. The ratio of the catalyst and the molecules of the substance can be determined approximately by the number of molecules that completely occupy the area of ​​the catalyst. To do this, you need to know the area of ​​the catalyst taken and the projection of the molecule (water) onto the plane of the catalyst (platinum). The amount of water and platinum can be any and will be determined by the sensitivity of your instruments, with which you fix the amount of hydrogen and oxygen.
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Dear all,
I'm trying to simulate the combustion of hydrogen diesel in dual fuel mode in ANSYS-Forte. I have kinetic reaction mechanisms file( .txt) but in order to build the .cks file in the pre-processing part of the software, a thermophysical properties file is needed which I don't have it.
Would you please let me know how should I do this.
Thanks in advance for your time and support.
Masoud
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Do you know a website where download the cks files for Ansys Forte in particular for the Diesel#2? In alternative what is species that you use for a correct Diesel?
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With the help of which technologies can a commercial hydrogen production system and bank be created for the development of hydrogen energy?
Hydrogen production companies are to be set up in the European Union and a European hydrogen bank is to be established. This is necessary in view of the need to develop hydrogen energy. The development of hydrogen energy is one of the best solutions for a pro-climate and pro-environmental transformation of the energy sector and for increasing energy security, increasing the scale of energy self-sufficiency and reducing the scale of future, successive energy crises. Hydrogen power is one of the key types of emission-free energy sources. Consequently, the development of hydrogen energy is an excellent solution to carry out a pro-environmental transformation of energy, to develop green energy, to reduce CO2 emissions, to counteract the progressive process of global warming, to reduce the scale of the negative effects of a future global climate catastrophe that may still occur in this 21st century.
In view of the above, I address the following question to the esteemed community of researchers and scientists:
With the help of which technologies can a hydrogen bank system be created for the development of hydrogen energy?
What do you think about this topic?
Please reply,
I invite you all to discuss,
Thank you very much,
Warm regards,
Dariusz Prokopowicz
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Certainly, hydrogen is the fuel of the future, and water is its almost unlimited source. However, I don't think one can safely store large amounts of hydrogen. Transporting it in liquid form is also not safe. But alternatives can still be methane, methanol and DME where there is not enough solar energy available.
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I would like to know the thermo-hydraulic condition in the SGTS line just after the hydrogen explosion in Unit 3. I need the gas pressure (gas density) to calculate heat transfer from the gas to the SGTS piping. I guess that the blast pressure of the hydrogen explosion was about 5 atm. Is it true? Are there any references?
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Thank you very much for your answer. I have already downloaded both of the files you indicated. However, I missed the exact value. Now I confirmed that 0.5MPa was feasible for the R/B pressure during the hydrogen explosion.
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Hello everyone,
I will be using hydrogen gas at 5 bar pressure, Room temperature and 12 l/min flow-rate and 50 liter cylinder.
Since the lower limit of Hydrogen is 4% by Volume in Air to form an explosive mixture with air.
How could I roughly estimate the volume of my room in cm3 etc in which I would be doing the experiments?
We want to make sure that the room should be big enough before the Hydrogen concentration reaches this value of 4%.
Thank you.
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The size or volume of the equipment will help to find a solution, venting if possible or Close cabinet? These are first view opinion solution.
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Hello guys. I have a question about the determination of gases concentration in gc analysis. We are running an experimental test. However we are observing that the area of a reactant (CO) is increasing during the experiment conmparing to the initial chromatogram. Besides, the hydrogen area is not deacreasing too.nThe area is proportional to the reactant concentration, right? Actually, we are not using an internal standard. We are running a Fischer-Tropsch reaction.
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Hi Leandro. In theory, the concentration of CO should be related to the cromatograph area wich a certain factor response. For a TCD detector I assumed 1 as FR. In the FT reaction CO concentration should decrease, so, there has to be some kind of error in your experiments because that makes no sense. Check your pipes, your mass flow controllers and also the experiments (for instance, stabilzing the feeding gases using a by-pass).
Check your chromatrograph also and, in order to discard perturbances and experimental errors, I would build a calibration curve using N2 as standard intern.
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Hello everyone!
I want to simulate a premixed combustion case with Hydrogen/air (or oxygen) chemistry.
I know simulating a non-premixed combustion case with hydrogen/air detailed chemistry means injecting hydrogen as fuel and air as oxygen at a particular temperature and pressure and using any available chemical mechanism (GRI, UCSD, etc...).
But, what is meant by simulating premixed combustion with detailed chemistry?
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Thanks for your answer. It is very helpful
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Hi, I'm graduate student working on electrocatalyst.
Most of the research article about electrocatalysis HER only measure the electrochemical performance ,such as LSV, Tafel slope, overpotentail. The production rate of hydrogen is seldom measured by research group.
Is the alkaline electrolyte won't have other reaction except HER?
I appreciate your help and sorry for my poor english.
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You raise the extremely important question. Based on the current state of the art in the catalytic water splitting (HER and OER), the formation of H2(O2) must be confirmed, if you submit your manuscript for publication. Otherwise, the submitted manuscript must be rejected. Unfortunately, the journals are flooded by highly questionable papers.
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Professor Blaaiberg,
I cannot find a uiersity in Australia who will accept me for my PhD. Although the subject starts with hydrogen fuel cells to power electric locomotives the most important part is Slip/Slide cotrol of the bogie wheels on a locomotive. I need to build and test the Traction Simulator and then it can be applied to a live locomotives.
Can you help me please.
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It is a great dissapointment to me that QUT have expelled me without notice when Prof. Ledwich retired.
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How hydrogen annealing of H2 concentration (%H2) affect MOSFET/semiconductor carrier concentration? From the research papers I've read, it is mainly on the time and temperature of hydrogen annealing they had done on their experiments to study on carrier concentration. What about the concentration/content of H2 during Hydrogen annealing that affects the carrier concentration?
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Dear Zhi Lin Sim,
Review the data presented below:
To improve crystal quality and detector performance, high-resistivity cadmium zinc telluride (CZT): In single crystals were annealed in H2. The concentration of Te inclusions did not change after annealing. Both the resistivity and infrared transmittance increased as the annealing time increased, indicating improvement of crystal quality. Because of the passivation by hydrogen, some interesting phenomena were observed in the photoluminescence spectra of as grown and annealed CZT: In crystals. Moreover, the energy resolution was remarkably enhanced. After 4 h, 8 h, and 12 h of annealing, the energy resolution was improved 33%, 79%, and 49%, respectively. The crystal annealed for 8 h with energy resolution of 9.29% had the best detector performance.
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The effects of hydrogen annealing on gate oxide integrity of U-shaped trench MOSFET with 400 A gate oxide
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Effects of H2 High-pressure Annealing on HfO2/Al2O3/In0.53Ga0.47As Capacitors: Chemical Composition and Electrical Characteristics
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Dear
In the context of the increasing scale of the energy and climate crisis, mainly renewable and zero-carbon energy sources will be developed in the future, which mainly include hydrogen energy and fusion-based energy. This raises the following question:
What are the opportunities for the development of zero-carbon hydrogen and/or fusion-based energy?
What are the possibilities for hydrogen energy applications in powering motor vehicles, cars, aircraft, etc. and supplying buildings and industrial plants with electricity and heat from hydrogen and/or fusion-based energy?
What technologies still need to be improved and developed so that zero-carbon hydrogen and/or fusion-based energy can rapidly become widespread and dominant energy sources?
What is your opinion on the subject?
What do you think about this topic?
Please reply,
I invite you all to discuss,
Thank you very much,
Best regards,
Dariusz
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Dear Dariusz Prokopowicz:
At the first, and as you know the various uses for hydrogen is:
Hydrogen use contemporary is governed by industry, that is to say: lubricate cleansing, ammonia result, flammable liquid result and steel result. Nearly all concerning this hydrogen is supplied utilizing nonrenewable energy, so there is meaningful potential for diffusions reductions from clean hydrogen.
In transport, the competitiveness of hydrogen fuel container cars depends on fuel container costs and refuelling stations while for trucks the preference search out reduce the brought price of hydrogen. Ships and navigation have limited depressed-element fuel alternatives available and show an space for hydrogen-located fuels.
In buildings, hydrogen maybe integrated into existent natural gas networks, accompanying the topmost potential in multifamily and monetary buildings, specifically in thick cities while lengthier-term prospects commit involve the direct use of hydrogen in hydrogen boilers or fuel cells.In capacity production, hydrogen is individual of the leading alternatives for hoarding energy from undepletable source, and hydrogen and ammonia maybe secondhand in smoke turbines to increase power whole elasticity. Liquid could too be secondhand in bitumen-fired capacity plants to humble issuances.
Demand for hydrogen:
Furnishing hydrogen to industrial consumers is immediately a major trade about the world. Demand for hydrogen, that has grown in addition to three times as many since 1970, persists to rise – generally supplied from hydrocarbon deposits, with 6% of all-encompassing oil and 2% of global bitumen make use of hydrogen production.
By way of, production of hydrogen arrange Colorless odorless gas emissions of about 830 heap tonnes of carbon dioxide occurring, equivalent to the Colorless odorless gas emissions of the British empire and Indonesia combined.
Loyal power generation from renewables or nuclear energy offers an alternative to the use of gridiron power for hydrogen result.
Take cost into account:
With dropping costs for sustainable power, exceptionally from solar PV and wind, interest is increasing in electrolytic hydrogen and skilled have happened various demonstration projects in current age. Bearing all of today’s hard-working hydrogen output from power would influence an power demand of 3 600 TWh, as well the total annual electricity production of the Economic unit.
Accompanying declining costs for cosmic PV and wind creation, building electrolysers at areas accompanying excellent energy from undepletable source conditions take care of enhance a low-cost supply alternative for hydrogen, even after allowing for possibility the broadcast and distribution costs of moving hydrogen from (frequently remote) renewables points to the end-consumers.
###############
The IEA’s 7 key recommendations to scale up hydrogen
1- Establish a role for hydrogen in long-term energy strategies. National, regional and city governments can guide future expectations. Companies should also have clear long-term goals. Key sectors include refining, chemicals, iron and steel, freight and long-distance transport, buildings, and power generation and storage.
2- Stimulate commercial demand for clean hydrogen. Clean hydrogen technogies are available but costs remain challenging. Policies that create sustainable markets for clean hydrogen, especially to reduce emissions from fossil fuel-based hydrogen, are needed to underpin investments by suppliers, distributors and users. By scaling up supply chains, these investments can drive cost reductions, whether from low‑carbon electricity or fossil fuels with carbon capture, utilisation and storage.
3- Address investment risks of first-movers. New applications for hydrogen, as well as clean hydrogen supply and infrastructure projects, stand at the riskiest point of the deployment curve. Targeted and time-limited loans, guarantees and other tools can help the private sector to invest, learn and share risks and rewards.
4- Support R&D to bring down costs.
Alongside cost reductions from economies of scale, R&D is crucial to lower costs and improve performance, including for fuel cells, hydrogen-based fuels and electrolysers (the technology that produces hydrogen from water). Government actions, including use of public funds, are critical in setting the research agenda, taking risks and attracting private capital for innovation.
5- Eliminate unnecessary regulatory barriers and harmonise standards. Project developers face hurdles where regulations and permit requirements are unclear, unfit for new purposes, or inconsistent across sectors and countries. Sharing knowledge and harmonising standards is key, including for equipment, safety and certifying emissions from different sources. Hydrogen’s complex supply chains mean governments, companies, communities and civil society need to consult regularly.
6- Engage internationally and track progress. Enhanced international co‑operation is needed across the board but especially on standards, sharing of good practices and cross-border infrastructure. Hydrogen production and use need to be monitored and reported on a regular basis to keep track of progress towards long‑term goals.
7- Focus on four key opportunities to further increase momentum over the next decade.
I hope it will be helpful...
Best wishes...
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I wish to know in detail about the Carbon balance for Perhydro Dibenzyltoluene dehydrogenation using Pt/Al2O3 catalyst. ? The inlet to the reactor is Perhydro Dibenzyltoluene (H18 DBT) and outlet products from the reactor might be H0DBT, H6DBT, H12 DBT, H18DBT and Hydrogen gas. How to identify the percentage composition of each.? Does I need to go for chromatography. ? Is there any alternative method to do that. Does anyone have prior experience in dealing with the Perhydro Dibenzyltoluene dehydrogenation and the analysis of its products? Thanks
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Joao G.R. Poco and Dmitriy Berillo Thanks a lot for your reply regarding this.
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Whee can i find a university who will accept my proposed PhD thesis. The subject is Hydrogen Fuel Cells to power electric locomotives and it includes Slip/Slide of the bogie wheels.
Prof. Blaaiberg could you accept my thesis at your university?
Bernard Schaffler
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I am 82 years old and would like to end my career by having my thesis accepted. I am rying to get a grant to build and prove the Traction Simulator which in my view is the most important part of the thesis.
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I want to calculate the density of a mixture of hydrogen, methane and helium using EOS, please kindly recommend relevant literatures, many thanks.
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Hi Youqiang,
You need to optimize Binary Interaction Parameters (BIPs) using VLE data of your desired system. You can find useful information in the following links:
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Can hydrogen reduce all metal oxides in a heated environment? As far as I know, metal oxide such as NiO can be reduced. But is it the same as other metals? Especially metals oxide that I used, which is:
Gallium(I) oxide, Ga2O
Gallium(III) oxide, Ga2O3
Niobium oxide, Nb2O5
Silver oxide, Ag2O
Silver(II) oxide, AgO
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The following RG link is also very useful:
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Is there any other methods I can detect hydrogen gas quantitively except of GC-TCD?
I know there is pop-test, but I can't detect gas quantitively.
If you have any idea, please let me know. Thanks a lot.
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You can use the MQ-8 hydrogen Gas Sensor which is an affordable sensor which can measure up to 10,000ppm of H2 gas. However, the accuracy of these sensors are low and you have to avoid alcohol vapours, CO gas and LPG in the source to get an acceptable reading.
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I was trying to model a system with several chlorophyll molecules and carotenoids. For adding hydrogens, I used chimera which is working perfectly well for carotenoids. However, the chlorophyll molecules are not getting pronated in the desired manner. There are discrepancies in the number of hydrogen atoms. Sometimes, these packages fails to identify the valencies correctly. The results were even worse when Pymol is used. Previously, I used HAAD for this purpose. Unfortunately, HAAD is not giving any outputs this time (only getting 0 KB files). I need to add hydrogens to these molecules before setting up a system in GROMACS. How can I model these chlorophyll molecules accurately?
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Hello
For adding hydrogen you can use [Avogadro] advanced molecule editor https://avogadro.cc
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I am trying to simulate adsorption of hydrogen on a crystal. When one hydrogen atom is adsorbed, the calculation stop.
The processors are working but it stops printing the next steps. I let it run for 3 days but still it was there only.
No error was shown in the log file or anywhere.
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As per my understanding based on molecular dynamics simulations, it generally occurs due to a few reasons such as-
1) Either the set time step value is not feasible, or the dumping period is inappropriate.
2) The program finds difficulty in analyzing the motion of the atoms and molecules.
It would be clearer to understand your problem if you could tell which simulation technique you are working with.
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Dear all,
I am trying to calculate the first 6 excited states (singlets and triplets) of a molecule using CIS and CISD module in GAMESS. The implementation of CIS in the Gamess input file is easy and I obtain the results. However, I am unable to find a keyword in the manual that will allow me to calculate the singlets and triplets with CISD. It will be really helpful if you can kindly help me with the input file that allows singlet and triplet excited states. Below I mention what I am using for the CIS module.
$contrl nprint=-5 ispher=1 cityp=cis maxit=200
scftyp=rhf $end
$system timlim=5700 mwords=1000 $end
$scf SOSCF=.FALSE. DIIS=.TRUE. DIRSCF=.TRUE. DAMP=.TRUE. $end
$cis nstate=6 dgaprx=.FALSE. NDAVIT=50 iroot=1 $end
$basis gbasis=KTZVP $end
$guess guess=huckel $end
$data
Methylene...CI... Cnv 2 Carbon 6.0 Hydrogen 1.0 0.0 0.82884 0.7079 $END
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Hello,
Thank you for your reply. May I know how you calculated the total number of Molecular Orbitals to be 48 for your molecule?
Thank you in advance
Regards,
Karthikeyan Ganesan
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Hi all,
To set things clearly: I am a PhD student working on the process implications of electryfing the ammonia production by replacing conventional SMR with Water Electrolysis. A part of my preliminary work is to assess the difference in theoretical minimum energy consumption. To do so, I have calculated a first approximation by summing up the reactions (SMR, Water gas shift, Haber-Bosch,...) and calculating the enthalpy of the resulting "total" reaction. I have done this for the "Water Electrolysis + Haber-Bosch scenario" and validated the minimum with values from the literature.
However, for the conventional "SMR + Haber-Bosch scenario", values from the literature are different. To be more specific, here is the energy minimum calculated in the following conference paper:
(...) the theoretical minimum of energy consumption for the process itself (represented by LHV of methane) is 22.2 GJ/t NH3 (...)
So here is my question: Why use the LHV of methane (instead the enthalpy of reactions) to calculate the energy minimum ? I feel like this is incorrect as I do not take into account the synthesis of methane.
Thanks in advance for any answers,
Antoine
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The paper you cited also includes the combustion of methane to provide the energy needed to account for the endothermic reaction as well as bringing the reaction temperature to that where the reaction occurs (850 C). For the combustion reaction, the LHV of methane is appropriate, where as for the SMR reaction, the heat of formation is appropriate. The reactor(s) consist of tubes packed with catalyst where the SMR, WGS, and HB reactions occur. On the outside of the tubes, CH4 is burned using either air or pure O2 to provide the energy needed for the process.
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I do not understand the full concept/theory of how dangling bonds pins the fermi levels in MOSFET which in turn affects the threshold voltage. Hydrogen atoms are deployed to passivate the dangling bond since oxidation is not enough, however is hydrogen annealing is not done, the excess dangling bond will pins the fermi level. I could not understand this term, can someone please explain to me please?
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Dear Zhi Lin Sim,
Quite comprehensive explanation is presented in the article below:
Fermi-Level Pinning at the Polysilicon/Metal Oxide Interface—Part I
  • July 2004
  • IEEE Transactions on Electron Devices 51(6):971 - 977
  • DOI:
  • 10.1109/TED.2004.829513
  • Source
  • IEEE Xplore
  • Christopher C. Hobbs
  • L. R. C. Fonseca
  • A. A. Knizhnik
  • Show all 20 authors
  • Philip J. Tobin
IEEE TRANSACTIONS ON ELECTRON DEVICES, VOL. 51, NO. 6, JUNE 2004 971Fermi-Level Pinning at the Polysilicon/Metal OxideInterface—Part I Christopher C. Hobbs, Leonardo R. C. Fonseca, Andrey Knizhnik, Veeraraghavan Dhandapani, Srikanth B. Samavedam, Senior Member, IEEE, William J. Taylor, John M. Grant, LuRae G. Dip, Dina H. Triyoso, Rama I. Hegde, David C. Gilmer, Ricardo Garcia, Darrell Roan, M. Luke Lovejoy, Raghaw S. Rai, Elizabeth A. Hebert, Hsing-Huang Tseng, Senior Member, IEEE, Steven G. H. Anderson, Bruce E. White, and Philip J. Tobin, Member, IEEE Abstract—We report here that Fermi pinning at the polysil-icon/metal oxide interface causes high threshold voltages in MOSFET devices. Results indicate that pinning occurs due to the interfacial Si–Hf and Si–O–Al bonds for HfO2 and Al2O3, respectively. Oxygen vacancies at polysilicon/HfO2 interfaces also lead to Fermi pinning. We show that this fundamental characteristic affects the observed polysilicon depletion. In Part I, the theoretical background is reviewed, and the impact of the different gate stack regions are separated out by investigating the relative threshold voltage shifts of devices with Hf-based dielectrics. The effects of the interfacial bonding are examined in Part II. (PDF) Fermi-Level Pinning at the Polysilicon/Metal Oxide Interface—Part I. Available from: https://www.researchgate.net/publication/3065559_Fermi-Level_Pinning_at_the_PolysiliconMetal_Oxide_Interface-Part_I [accessed Jul 25 2022].
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Dear researchers,
I'm currently doing research related to the nitrogen cycle. But I am confused about the potential of the nitrogen/nitrate/nitrite reduction reaction relative to a standard hydrogen electrode (SHE).
Can anyone please provide some information for this question? I would be really thankful for your help.
Best regards
Yun
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Good feedback by Mohebul Ahsan. However, it should keep in mind that this equation gives the overpotential for any electrochemical reaction.
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Natural hydrogen seepage has been reported in many parts of the world, but how was natural hydrogen stored in the geological background?
In other words, where was the hydrogen originally stored in the fairy circle where natural hydrogen seepage has been confirmed? Was it as a gas, or as a result of temperature and pressure in the mineral lattice?
Was the natural hydrogen produced in situ or offsite?
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Dear Yutong Su, your question is not clear enough, however H2 may be stored as hydrates or using the most outstanding technology named 'liquid organic hydrogen carriers LOHC'. This later technology relays on both storage and transportation/delivery. Simply, it is based on the reversible hydrogenation/dehydrogenation reaction on a given liquid suport. Germany is a leading country in this technology. My Regards
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I have a estimated average hydrogen demand of 200kg/day. I would like to know how to determine the best pressure at which the hydrogen must be stored. The stored hydrogen is to be used for room heating later.
Thanks
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It all depends upon the state of Hydrogen and the amount of area you have to store because by increasing the pressure you're reducing the space (area). However, you also need to check the existing storage tank pressure.
I will advise 350 bar for safe storage when you have larger storage space.
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Dear friends and colleagues,
My team and I have been conducting research on the potential to perform a reaction involving SiO2 and Hydrogen Fluoride to create H2O and SIF4. Specifically we are interested in the H2O so we could then extract the oxygen via electrolysis and then react the hydrogen with SiF4 to get our Hydrogen Fluoride back along with silicon. Now that the Hydrogen Fluoride is present at the end of the reaction, we can redo the reaction all over again with a new batch of SIO2. The reactions are written out below.
4HF + SiO2 -> 2H2O + SiF4
2H2O -> 2H2 + O2
SiF4 + 2H2 -> 4HF + Si
However this reaction seems to have the issue where SiF4 quickly hydrolyzes before the Electrolysis can begin, to form H2SiF6. Thus the desired chain of reactions can not commence. Are you aware of any ways to mitigate this problem or are able to point me towards relevant literature on this matter? If I am misunderstanding the reaction dynamics please correct me. All feedback/help would be greatly appreciated.
Sincerely,
Georgiy Aleksanyan
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The Si-F bond is stronger and shorter than the Si-O bond
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Can hydrogen obtained from the electrolysis of industrial wastewater be called green hydrogen?
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"Green" comes from the Power source for electrolysis and not from the input.