Leila Mahdavian

Islamic Azad University, Doroud Branch · Department of chemistry

Volatile sulfur compounds (VSCs) are one of the most important in food products. Chemical reactions play an important role in the production of these compounds, which has often not been scientifically evaluated. In this study, are investigated the mechanisms of methyl thio-formate production from carbon monoxide (CO) against copper oxide nano-catal...

Due to its high solubility in water, polyacrylamide is one of the most widely used materials for removing environmental pollutants by coagulation and flocculation. It is worth noting that the excess amount of this polymer in the wastewater is considered a secondary pollutant, which causes the blocking of the membranes and filters used in the treatm...

Vitamin C plays an important role in the amino acid metabolism of athletes, especially the formation of collagen. Collagen is the main constituent of connective tissue that holds bones and muscles together and It is the main and most abundant protein in the body that prevents the weakening of bones, muscles and skin wrinkles. The amino acids presen...

Selective adsorption of sulfur compounds is one of the most widely used methods. The most important advantages of this method are the desulfurization reaction at ambient temperature and pressure, which reduces the costs of refining operations. In this study, the reduction and elimination of sulfur pollutants (Diethyl sulfide and benzothiophene) on...

The addition of graphene oxide nano-composite is simulated and investigated for increasing the adsorption capacity of the polysulfone/polyethylene glycol polymer (PSF/PEG) by DFT methods. The graphene oxide nano-composite is the binding of poly-diallyl dimethyl ammonium chloride (DADMAC) chains using potassium ethyl xanthate (EX) and 2-bromo-propio...

In this study, the electronic structure and thermodynamic parameters of titanium doping at different locations of carbon nanotubes (6-6) have been investigated using density functional theory computational methods. The Ti prefers to be located near to vertex of the nanotube sidewall and at the central axis and leads to better structural stability a...

The authors investigate biodiesel fuel and the possibility to utilize biodiesel as an environmentally-friendly alternative fuel for diesel applications in Iran. The common source of oil resources for biodiesel production is the vegetable seeds oil. In this study, the seeds of the castor-oil plant are selected to investigate the process of oil extra...

The free radicals, due to having a single free electron, are highly reactive in the body and cause irreversible damage to the macromolecules of living organisms. Propolis or bee glue is known as a substance with various bio- logical properties, including antioxidant effects. The most important func- tion of propolis is to inhibit free radicals, and...

Nanographene oxide (NGO) is one of the most attractive carbon nanomaterials, which due to its high surface-to-mass ratio and epoxy functional groups on the plate, carboxy and hydroxy on the edges, is easily dispersed in water and is one of the most effective materials for the surface adsorbent. Poly diallyl dimethyl ammonium chloride (PDADMAC) nano...

One of the most important operations in refineries is a purification operation, and its purpose is to eliminate or reduce sulfur compounds and other disturbing compounds. Diethyl sulfide and benzothiophene pollutants are among the compounds that desulfurization is always associated with problems in the oil industry and their separation requires hig...

The crystal structures can reveal detailed information about the overall structure, active site structure, and functional mechanism of enzymes. This study focused on the crystallization of 3-hexulose-6-phosphate synthase from Methylomonas aminofaciens 77a, to produce higher resolution crystals for precise structural characterization. 3-Hexulose-6-p...

The structure of nano-graphene oxide has attracted special attention in drug release due to its special properties such as hydrophilicity, special surface, biocompatibility, and the possibility of high loading of hydrophilic and hydrophobic drugs. In this study, after simulating and optimizing the structure of nano-graphene and then nano-graphene o...

The structure of nano- graphene oxide, due to its special properties such as hydrophilicity, special surface and suitable biocompatibility, the possibility of high loading of hydrophilic and hydrophobic drugs, has attracted special attention in drug release. In this study, after simulating and optimizing the structure of nano-graphene and then nano...

One of the methods of pollution separating from urban and industrial wastewater is the use of composite membranes based on polymer. The modified composite polymer has high mechanical resistance and improved heat, which is an appropriate option to use as a membrane infiltration method. In this study, to improve the polymer membrane of polyvinylidene...

Migraine headaches are one of the most serious disorders. Sumatriptan, the selective agonist of the 5-HT1B/D receptor, is the first choice for the treatment of migraine attacks that its oral bioavailability is less than 15%. The aim is to prepare and evaluate a new soluble oral film formulation of sumatriptan for the rapid treatment of migraine att...

The aim of this study is to produce artificial stone from the sludge of stone cutting factories, its properties are increased by adding nano-fillers. The results show reduced the water content to 25% and increasing of resin unconfined compressive strength increased. To further enhance the properties of the sample and minimize the pores is used the...

Saturated pool boiling in a two-component water-ethanol solution was studied at a pressure of one atmosphere in a horizontal stainless steel cylinder. Solutions with volumes of 3%, 7%, and 12% of water-ethanol solution were examined at a heat flux of 1.8 to 60 kW/m ² . Videos and photos were analyzed and changes in bubble diameter, growth, and depa...

One of the most important issues in today’s world involves supplying energy through renewable materials using synthetic methods and no use of fossil fuels. In recent years, significant attention has been paid to biodiesel fuel, which produces low environmental pollution and is compatible with diesel engines. However, various parameters must be cons...

One of the environmental problems in the last decade is the increase of organic and inorganic pollutants concentration in the environment such as: the aromatic compounds of polychloride biphenyl-169 (PCB-169). They are introduced into the environment in various ways such as chemical fertilizers, waste incineration, and so on. The purpose of this st...

The sensitivity of boron nitride nanotube (BNNT) to 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is investigated by M06-2X/6-31++G**. There are different locations on BNNT to close and interact with the TCDD. In this study, the thermodynamic and electric properties, quantitative structure–activity relationship (QSAR), HOMO-LUMO energy, and other para...

This study has investigated and optimized the detection mechanisms of chlorinated contaminants in the air. The mechanism of detection and thermodynamic study of 2,3,7,8-tetrachlorodibenzo dioxin (2,3,7,8-TCDD) by boron nitride nanotubes (12, 0) (BNNT) are simulated and optimized with the B3LYP/6-31+G(d) method by GAMESS-US program package. The mech...

In the ethylene glycol generation unit of petrochemical plants, first a reaction of ethylene oxide takes place which is then followed by other side reactions. These reactions include water absorption with ethylene oxide, which leads to the generation of formaldehyde and acetaldehyde. Over the lifetime of the alpha-alumina-based silver catalyst ther...

Biodiesel alkyl is an ester produced from vegetable oils and animal oils by a catalyst. This fuel is used in a combustion engine such as a gasoline engine without emission of polluting gases from the exhaust; therefore, it is called ‘clean fuel’. This study calculates and evaluates the physical properties, and intrinsic viscosity and other thermody...

The aim of this study is to present the advantages of artificial stone production from the sludge of stone cutting factories (SSCFs), which is a self-cleaning and low-cost process, in Lorestan province, Iran. The basic formulation of artificial stone is the sludge stone: 50 % of the weight (wt.%) of sludge stone is cement. 12 wt.%, 25 wt.%, and 7 w...

One of the pollutants emitted from automobile exhaust is unburned hydrocarbons that include benzene, propane, formaldehyde, butadiene, etc. Due to the carcinogenicity of these substances, eliminating and reducing them in the source of production is essential. Catalytic converters have been developed to reduce these pollutions to low-risk materials...

The 2, 4, 5, 2′, 4′, 5′ -hexachlorobiphenyl (PCB-153) is a high resistant pollutant which cause adverse health effects in recent years. In this study, it is closed and passed into single walled carbon nanotube (8, 8) and is investigated using density functional theory calculations (B3LYP/6-31+G (d)) in terms of complex energy, HOMO/LUMO energy, ene...

Polychlorinated biphenyls (PCBs) are chlorinated organic compounds and well known carcinogenic and toxic pollutants. Currently, their detection and degradation to products with less risk are among environmental and health priorities. Passing 2,2′,4,4′,5,5′-Hexachlorobiphenyl (PCB-153) through the armchair single-walled carbon nanotubes (SWCNTs) (8,...

According to human studies, one of the most hazardous chlorinated organic compounds is tetrachlorodibenzodioxin (TCDD). These studies have found an association between TCDD and lung cancer, soft-tissue sarcomas, lymphomas, stomach carcinomas, and so on. One of the aims of this research is to identify and reduce these pollutants by boron nitride nan...

Polychlorinated biphenyls (PCBs) is one of the most persistent organic pollutants that exist in the atmosphere and can be concentrated in lithosphere and hydrosphere. Because of low biodegradability and lipophilicity, PCBs accumulate in fatty tissues and through oxidative stress could lead to cancers and central nervous system disorders. Currently,...

Polychlorinated biphenyls (PCBs) are genotoxic and carcinogenic pollutants that have infiltrated to various environments since the early decades of the twentieth century. Bioconcentration of these lipophilic compounds in tissues is able to cause oxidative stress cascades contributing to the pathogenesis of some chronic diseases. Nowadays, detection...

In this study, the sensitivity of boron nitride nano-cages (B 12N 12-NC) with symmetry of T h were studied to identify 2,3,7,8-tetrachlorodibenzodioxine (TCDD). The geometric optimize structure, electronic properties, NMR studies and the Natural Bonding Orbital (NBO) analysis is calculated for of B 12N 12-NC and TCDD separately and computational me...

The adsorption of the 2,3,7,8-tetrachlorodibenzodioxin (TCDD) molecule on the B12N12 nanocage (B12N12-NC) was studied by M06-2X/6-31++G** method. There are three sites for TCDD adsorption on B12N12-NC. The B–B atom pair in six-membered rings (B(6MR)–B(6MR)) of B12N12-NC is the preferable adsorption site. When TCDD approaches the B12N12 nanocage, el...

Using from Stone factory waste was obtained a high-quality artificial stone. The basis of these stones is factory waste; i. Sludge stone cutting factory (SSCF) and ii. The pure waste of travertine stone (WTS). Basic formulation of artificial stone is SSCF or WTS, 50 wt.% of sludge stone is cement, 12 wt.% of cement is unsaturated polyester resin (U...

The optimization of geometrical structures of dioxin with rutile titanium dioxide nano-surfaces (rTiO2-NSs) (110) is calculated by density functional theory (DFT) methods. TiO2-NSs are a strong photocatalysts; environmental pollutants are breakdown and removed by TiO2-NS, they just do not remove pollutants, rather are converting pollutants into env...

Background: The aim of this study was to investigate the removal of chromium (VI) by Nanocomposites Chitosan-tragacanth solution from aqueous solution. Methods: In this study, chitosan-tragacanth nanocomposites were synthesized and analyzed by electron microscopy (SEM), (TEM) and Fourier transform spectroscopy (FT-IR) for the size and shape of the...

The 2,3,7,8-tetrachlorodibenzodioxine (TCDD) is closed and adsorbed on B12N12 nano-cage, then electronic exchange between them has occurred, TCDD is converted to other products. All their interactions are investigated using density functional theory calculations in terms of adsorption energy, HOMO/LUMO energy, energy gap (Eg) changes, thermodynamic...

Polychlorinated biphenyl (PCBs) are high resistant pollutants which cause adverse health effects in recent years. The accumulation of these toxic compounds in the food chain lead to oxidative stress in various ecosystems. Detection, absorption, and elimination of them are an environmental priority. Passing of PCB-153 through the armchair single wal...

Anthracene is a very stable organic chemical compound made up of polycyclic hydrocarbon which has entered an environment naturally or by human being. It is very dangerous compound in the environment. The purpose of this study is to eliminate or–reduce the pollutant by single wall carbon nanotubes (SWNTs). Single wall carbon nanotubes (8,8) were sim...

The ability of TiN -nanotube to remove lead ( Pb ( II )) and arsenic ( As ( III )) ions from aqueous solutions is investigated. The thermodynamics properties of Pb ( II ) and As ( III ) ions passing through TiN -nanotubes ( TiN - NTs ) is calculated in basis set (B3LYP/6-31G**) DFT-IR method by Gaussian program package. The results showed, Pb ( II...

In recent years, use of plants for remediation of contaminated soils, especially removal of heavy metals, is considered. The current study tends to investigate the removal of lead and nickel ions by the Convolvulus tricolor (CTC), was grown for 30 days in different concentrations of lead and nickel ions. Then concentration of them in soil and diffe...

Many natural mines of decorative stones have been seen in the mountainous areas of the province Lorestan (Iran). Due to the traditional harvesting methods, these processes cause irreparable environmental damages. The formulation of decorative stone consists of travertine stone (TS) and marmarit stone (MS) with stone seeds 8–200 and 10–200. Cement,...

In this study, conversion of CO2 and H2O to CH3OH or CH4 on Cu-nanoparticles in TiN- nanotubes was optimized by density functional theory (DFT) methods. DFT optimized the intermediates and transient states using the GAMESS program package, but the structures, total energy, and thermodynamic properties were calculated by semi-empirical methods using...

This work presents a study of the adsorption properties of nanostructures. The moving gas technique was employed to determine the transient and steady-state response behavior of nanocrystalline gas sensors. SnO2 sensors have shown high sensitivity to low concentrations of ethanol at moderate temperature. Tin dioxide is the most used material for ga...

This research was carried out to investigate the removal of lead from water by modified sheep wool, human hair and goat hair because of their low cost than other methods. The modified keratin fibers by NaOH (0.1 N), is used in the elimination of Pb2+ ions from water. The effects of pH solution, initial concentration of lead in solution, retention t...

Among semiconductor oxide gas sensors, tin oxide (SnO2) is a well known n-type semi conducting oxide that has been widely used for the detection of a wide spectrum of oxidizing and reducing gases in an operating temperature range of 298-443 K. The sensitivity and selectivity of this film is tested to different reducing and oxidizing gases such as m...

In this study, we have conducted a thermodynamic investigation on converting polychlorinated biphenyls (PCBs) to 4-chlorobenzoic acid, 2-hydroxypenta-2 and 4-dienoic acid using nanosensor-based single-walled carbon nanotube (SWNT). Calculation were done using Gaussian program package. We employed the density functional-based NMR (DFT-NMR) and MNDO...

Polychlorinated biphenyls (PCBs) are highly toxic and widespread pollutants due in part to their resistance to biodegradation. In water, their breakdown and analysis are low, but are readily adsorbed by fish and microscopic organisms, and these substances accumulate in the food chain and end up in human bodies when people consume sea food. The elim...

Troponin (Tn) is an essential protein in calcium ion settings of skeletal and heart muscle contractions. It has three subcategories (TnC, TnI, TnT) which are connected to filament actin by tropomyosin. TnC controls the calcium in muscle contraction and is the Ca 2+ -binding subunit of the troponin complex. ATP facilitates separation of myosin from...

Alcohol dehydrogenation and condensation reactions are involved in chain growth pathways of SnO2. These pathways lead to the formation of acetaldehyde and other products with high selectivity. It is recognised that together with the atmospheric oxygen, the presence of humidity greatly influences gas detection. Accordingly, it is important to unders...

One of the effects of industrialization is the consumption of chemicals which is very dangerous and lethal. Mercury metal is a serious hazard for human and environmentl. In this study the effects of Hg 2+ on TnC (Troponin C) are investigated. Biochemical and structural studies on the interaction of muscle's myosin and the binding sites on act in ar...

The material considered in this study, SnO 2 (110), has a widespread use as gas sensor and oxygen vacancies are known to act as active catalytic sites for the adsorption of small mo-lecules. In the following calculations crystal line SnO 2 nano-crystal have been considered. The grains lattice, which has the rutile structure of the bulk material, in...

Through its extensive use as an oxygenate fuel, methyl tert-butyl ether (MTBE) is found nearly ubiquitous in the environment. MTBE, a widely used gasoline additive, is recently being scrutinized for potential environmental damage for groundwater and in the atmosphere.Single-walled carbon nanotubes (SWNTs) are designed specifically to remove MTBE fr...

The use of engineered nanoparticles (NPs) in industrial and household applications will very likely lead to the release of such materials into the environment. Assessing the risks of these NPs in the environment requires an understanding of their mobility, reactivity, ecotoxicity, and persistency. Today there is a growing need for alternative and c...

Gasoline and heating oil travel through pipelines and are also distributed by truck to above-ground and underground storage tanks. Through its extensive use as a fuel oxygenate, methyl tert-butyl ether (MTBE) is found nearly ubiquitously throughout the environment. MTBE, a widely used gasoline additive, is recently being scrutinized for potential e...

In this research the decomposition products of the alcohol gases and their decomposition stages at the surface of the elements of single walled carbon nanotube (SWNT)-based powder are analyzed. The SWNT-based powders catalytically oxidized ethanol and methanol. The nano-crystalline and nanotubes have low band gaps and high mobility, thus offer appl...

Polychlorinated Biphenyls (PCBs) have been widely used to flame-retard products common in homes and the workplace, and subsequently. Polychlorinated biphenyls (PCBs) typify a class of highly toxic, stable aromatic pollutants. PCBs are recently being scrutinized for potential environment damage in groundwater and in the atmosphere. The elimination o...

Single‐walled carbon nanotubes (SWNT) are molecular‐scale wires with high mechanical stiffness and strength. The faster response and substantially higher sensitivity of chemical nanotubes sensors over existing solid‐state sensors, which was due to exposure of gaseous molecules such as C2H5OH, served as the basis to consider gas sensors based on SWN...

Gasoline and heating oil travel through pipelines and are also distributed by truck to above ground and underground storage tanks. Through its extensive use as a fuel oxygenate, methyl tert-butyl ether (MTBE) is found nearly ubiquitously throughout the environment. MTBE, a widely used gasoline additive, is recently being scrutinized for potential e...

The reaction of ethanol and methanol over carbon nanotubes (CNTs) has been investigated. The main reaction product in all cases is acetaldehyde and formaldehyde, with secondary products such as ethyl acetate and methyl format. CNTs have many distinct properties that may be exploited to develop the next generation of sensors. We study the distinct p...

A Quantum Mechanics (QM) is used for investigated the nature of metals transport and interaction with single-walled carbon nanotubes (SWCNTs) inter membranes. Metal species can be transported actively by a combination of SWCNT-membranes conducting channels that have been used for bio-molecular and detection. This study is based on the interaction o...

Three dimensional nanostructure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. Tin dioxide is the most used material for gas sensing because its three-dimensional nanostructures and properties are related to the large surface exposed t...

Nanocryst. silicon-germanium films (Si/Ge) and Si/Ge nanotubes have low band gaps and high carrier mobility, thus offering appealing potential for absorbing gas mols. Interaction between H2 and bare as well as functionalized Si/Ge nanofilm and nanotube was investigated using Monte Carlo (MC) and Langevin dynamic (LD) simulation methods. The binding...

The SnO 2 films deposited from inorganic precursors via sol–gel dip coating method have been found to be highly sensitive to methanol and ethanol vapor. Three dimensional nano-structure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. Th...