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Chemical Thermodynamics - Science topic

Chemical thermodynamics is the study of the interrelation of heat and work with chemical reactions or with physical changes of state within the confines of the laws of thermodynamics. Chemical thermodynamics involves not only laboratory measurements of various thermodynamic properties, but also the application of mathematical methods to the study of chemical questions and the spontaneity of processes.
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Publications related to Chemical Thermodynamics (1,581)
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The modeling of phase equilibrium for electrolyte solutions plays an important role in chemical thermodynamics. Modeling and calculation of the vapor-liquid equilibrium (VLE) for an electrolyte solution are studied in this paper. The influence mechanism for the microscopic interaction on the macroscopic VLE is further studied by COSMOtherm. Then, a...
Article
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Created in 2016 at Moscow State University’s Laboratory of Chemical Thermodynamics, the CpFit program is designed to approximate experimental data on the heat contents and isobaric heat capacities of individual substances using third-generation CALPHAD models that include weighted sums of Einstein functions. It supports approximating anomalies in h...
Article
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This review of the quantitative electrostatics of field emitters, covering analytical, numerical and “fitted formula” approaches, is thought to be the first of its kind in the 100 years of the subject. The review relates chiefly to situations where emitters operate in an electronically ideal manner, and zero-current electrostatics is applicable. Termin...
Preprint
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The Clausius inequality relation of entropy change and Boltzmann expression of entropy are used to derive Helmholtz energy, Gibbs energy and chemical potential as equilibrium properties of the system. The chemical potential of all particles of the system are equal irrespective of their occupied energy level. Introduction: The Helmholtz and Gibbs en...
Article
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We consider growing open chemical reaction systems (CRSs), in which autocatalytic chemical reactions are encapsulated in a finite volume and its size can change in conjunction with the reactions. The thermodynamics of growing CRSs is indispensable for understanding biological cells and designing protocells by clarifying the physical conditions and...
Article
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Tin is an important element in the nuclear fuel cycle. The two latest studies/reviews (Gamsjäger et al. in Chemical Thermodynamics of Tin. Chemical Thermodynamics, vol. 12. OECD, Nuclear Energy Agency Data Bank, 2012; Rai et al. in J Solution Chem 40:1155–1172, 2011) for solubility products of Sn(IV) dioxides and Sn(IV)-hydroxido complexes were pub...
Article
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Topological index (TI) is a numeric quantity that predicts various physical, chemical, thermodynamical and structural properties of various (molecular) graphs. An irregular index is a TI which is used to measure the irregularity of atoms with respect to their bonding for various chemical structures. The rhombus silicate and rhombus oxide are the cl...
Book
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ABSTRACT - A landmark to set a starting-point for the thermodynamic science is the publication of Carnot work, in 1824. At that time, as for any other natural science, the time dependence of thermodynamics quantities was an obvious condition. Timelessness appeared by the middle of the XIX century, and it was settled by the century turning, due to G...
Article
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This paper presents the strain effects on the structural, electronic and phonon properties of a newly proposed SrBaSn half Heusler compound. Since it is stable considering chemical thermodynamics, we tested its strength against uniform strain w.r.t phonon spectrum and it produces a direct bandgap of 0.7 eV. The direct bandgap reduces to 0.19 eV at...
Article
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The continuous changes in socio-political scenarios of the last decades led to an impressive increase in terrorist events related to the use of improvised explosive devices (IEDs). The energetic material contained in them, representing the essential part of the apparatus, is object of intense investigation owing to the need of optimizing many varia...
Article
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1. The study of particle-packing models for bi-dispersed packings is important in the field of granular materials, from both theoretical and practical perspectives. Several particle-packing models have been developed for predicting the packing density (or specific volume) of a bi-dispersed packing. Most of the currently available models are phenome...
Article
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Citation: Donchev S, Tsenov T, Christov C (2022) Development of accurate chemical thermodynamic database for geochemical storage of nuclear waste. Part II: Models for predicting solution properties and solid-liquid equilibrium in binary nitrate systems. In: Chankova S, Peneva V, Metcheva R, Beltcheva M, Vassilev K, Radeva G, Danova K (Eds) Current...
Article
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Citation: Tsenov T, Donchev S, Christov C (2022) Development of accurate chemical thermodynamic database for geochemical storage of nuclear waste. Part III: Models for predicting solution properties and solid-liquid equilibrium in cesium binary and mixed systems. In: Chankova S, Peneva V, Metcheva R, Beltcheva M, Vassilev K, Radeva G, Danova K (Eds...
Article
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Biocement formed through microbially induced calcium carbonate precipitation (MICP) is an emerging biotechnology focused on reducing the environmental impact of concrete production. In this system, CO2 species are provided via ureolysis by Sporosarcina pasteurii (S. pasteurii) to carbonate monocalcium silicate for MICP. This is one of the first stu...
Article
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Chemical thermodynamics is frequently thought of as being a hard subject and quite abstract. In fact, it is one of the most practical of subjects when you consider that the field of chemical engineering (responsible for endless useful applications) is effectively applied chemical thermodynamics. In this essay, examples of these applications are giv...
Article
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This lecture is devoted to the topic of partial molar properties. It includes discussion of the extensive and intensive thermodynamic properties, implementation of Euler’s homogeneous function theorem to chemical thermodynamics, implementation of the Gibbs-Duhem equation to partial molar properties, relative partial molar properties, expression of...
Preprint
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Presenter: Christomir Christov) In post-industrial period the ecological equilibrium of many natural systems is affected. To solve the ecological problems as global climate changes, related to atmospheric processes, and as fresh surface and subsurface water acidification and alkalization, the scientific efforts are focused on construction of restri...
Preprint
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We consider growing open chemical reaction systems (CRSs), in which autocatalytic chemical reactions are encapsulated in a finite volume and its size can change in conjunction with the reactions. The thermodynamics of growing CRSs is indispensable for understanding biological cells and designing protocells by clarifying the physical conditions and...
Article
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G•U wobble base pair frequently occurs in RNA structures. The unique chemical, thermodynamic, and structural properties of the G•U pair are widely exploited in RNA biology. In several RNA molecules, the G•U pair plays key roles in folding, ribozyme catalysis, and interactions with proteins. G•U may occur as a single pair or in tandem motifs with di...
Article
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A pesquisa descreve a concepção dos alunos quanto à estratégia didática de ensino com o uso de aulas teóricas e práticas na disciplina de Química Geral, adaptada pelo professor, nos cursos superiores de Biologia e Agronomia do Instituto Federal do Tocantins – IFTO. A pesquisa foi realizada com 83 estudantes, sendo 47 do curso de Agronomia e 36 do c...
Article
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A pesquisa descreve a concepção dos alunos quanto à estratégia didática de ensino com o uso de aulas teóricas e práticas na disciplina de Química Geral, adaptada pelo professor, nos cursos superiores de Biologia e Agronomia do Instituto Federal do Tocantins-IFTO. A pesquisa foi realizada com 83 estudantes, sendo 47 do curso de Agronomia e 36 do cur...
Article
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Half-Heusler alloys are anticipated to impact real applications for instance industrial waste heat recovery due to their high thermoelectric (TE) properties, good thermal stability, and excellent elastic properties. The state-of-the-art density functional theory (DFT) is used to calculate the electronic structure, magnetic, elastic, thermodynamic,...
Preprint
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We construct information-geometric dual affine coordinate systems for chemical thermodynamics, which are generalizations of our recent preprint on information-geometric dual affine coordinate systems for stochastic thermodynamics [N. O. and S. I., arXiv:2112.11008].
Preprint
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We establish a Hessian geometric structure in chemical thermodynamics which describes chemical reaction networks (CRNs) with equilibrium states. In our setup, the assumptions of ideal gas and mass-action kinetics are not required. The existence and uniqueness condition of the equilibrium state is derived by using the Legendre duality inherent to th...
Article
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The extraction of uranium from seawater, which is an abundant resource, has attracted considerable attention as a viable form of energy-resource acquisition. The two critical factors for boosting the chemical thermodynamics of uranium extraction from seawater are the availability of sufficient amounts of uranyl ions for supply to adsorbents and inc...
Article
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To study the mineralization process of potable natural mineral water, this paper collected water samples from the Caowang town in northern China. The hydrochemical characteristics of water samples were determined by the hydrochemical analysis. The results indicate that sampled groundwater is desirable for drinking and two main groundwater types i.e...
Preprint
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Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the macroscopic properties using small numbers of parameters whose values are obtained by fitting to activities and other...
Article
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Soundless cracking demolition agents (SCDAs) are calcium oxide (CaO) based expansive cement, which have the potential of increasing the permeability of host rocks for underground mineral extraction applications like in-situ leaching (ISL) by inducing fractures. The expansive pressure is generated by the CaO hydration under restrained conditions. Es...
Article
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A new thermodynamic model, CASH+, is proposed, aimed at accurately describing equilibrium composition, stability, solubility, and density of C-S-H gel-like phases at varying chemical conditions. Taking advantage from recent atomistic and spectroscopic studies, this sublattice solid solution model allows incremental extensions to accommodate alkali,...
Presentation
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The main purpose of this study is to develop new thermodynamic models for solution behavior and solid-liquid equilibrium in 10 nitrate binary systems of the type 2-1 (Mg(NOR 3 R)R 2 R-HR 2 RO, Ca(NOR 3 R)R 2 R-HR 2 RO, Ba(NOR 3 R)R 2 R-HR 2 RO, Sr(NOR 3 R)R 2 R-HR 2 RO, and UOR 2 R(NOR 3 R)R 2 R-HR 2 RO), 3-1 (Cr(NOR 3 R)R 3 R-HR 2 RO, Al(NOR 3 R)R...
Presentation
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The main purpose of this study is to describe very well validated thermodynamic models for solution behavior and solid-liquid equilibrium in 8 cesium binary (CsF-HR 2 RO, CsCl-HR 2 R O, CsBr-HR 2 R O, CsI-HR 2 RО, CsOH-HR 2 RO, CsNOR 3 R-HR 2 RO, CsR 2 RSOR 4 R-HR 2 RO, and CsR 2 RSeOR 4 R-HR 2 RO) and 13 cesium mixed ternary (CsCl-MgClR 2 R-HR 2 R...
Article
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With 140MT of ammonia produced per annum, over 2% of the world's total energy output is used for ammonia production. Consequently, the remediation and recovery problem is daunting. Ammonia is a pernicious pollutant with an extremely high affinity for water. Less than 2mgL⁻¹ is harmful to flora and fauna but most waste streams contain between 500 mg...
Article
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Molecular motors such as kinesin and myosin often work in groups to generate the directed movements and forces critical for many biological processes. Although much is known about how individual motors generate force and movement, surprisingly little is known about the mechanisms underlying the macroscopic mechanics generated by multiple motors. Fo...
Article
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The increasing use of high-sulfur coal contradicts with the stringent environmental pressure in metallurgical industry. Microwave has been confirmed to have efficient effect for coal desulfurization. However, the removal behavior of thiophenic sulfur, as the most difficult sulfur to remove from coal, is still unclear in microwave field. In this wor...
Article
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The study evaluate the scourge of corrosion effects on reinforcing steel with the application Calotropis procera exudates / resin coated directly in different thicknesses to reinforcing steel, embedded into concrete slabs and exposed to coastal waters with a high concentration of salt to curb the rate and degree of corrosion. The hardened concrete...
Article
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The classical Butler equation used to describe surface tension and the surface composition of liquid mixtures is revisited. A straightforward derivation is presented, separating basic chemical thermodynamics and assumptions proper to Butler’s model. This model is shown to conceal an approximation not recognized by other researchers. The shortcoming...
Article
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A RESRAD-OFFISTE computational code for the safety assessment model of a radioactive waste repository was utilized to evaluate the influence of the updated OECD/NEA thermodynamic database on the safety assessment model in terms of exposure dose. The solubility data as the input parameter for the RESRAD-OFFSITE code obtained with two different sets...
Poster
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My Elsevier Reviews Certificates, in recognition of the peer review contributed to 50 different international Journals of (1) Carbohydrate Polymers (2) European Polymer Journal (3) Polymer Testing (4) Journal of Alloys and Compounds (5) Composites Part A: Applied Science and Manufacturing (6) Composites Part B: Engineering (7) Journal of Cleaner Pr...
Conference Paper
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Mechanical properties of cement paste are indispensable and frequent requirement in structural analysis of concrete and other cement-based materials, and therefore the theoretical predictions have obtained considerable attention in the field of material engineering. Despite of being an active research area, available models for accurately predictin...
Article
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One of the most important quantities in chemical thermodynamics and thermochemistry is the enthalpy of combustion. Of the currently existing methods for calculating the heat of combustion of natural and synthetic organic compounds, the most acceptable and correct in our case was the Karash method. In this study, the standard enthalpy of combustion,...
Article
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In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculat...
Article
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Thermodynamic equilibrium calculations for cementitious materials enable predictions of stable phases and solution composition. In the last two decades, thermodynamic modelling has been increasingly used to understand the impact of factors such as cement composition, hydration, leaching, or temperature on the phases and properties of a hydrated cem...
Article
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In a multi-barrier system of geological disposal for high-level radioactive waste (HLW), it is considered that the disposal container is the first layer of protective barrier to HLW. Low carbon steel is considered as the most promising candidate material for geological disposal container given its mechanical performances and cost-effectiveness. In...
Article
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The reference literature contains data on the ideal gas-phase heat capacities and enthalpies of substances obtained experimentally. In this brief report, the highly accurate and simple unified analytical dependences of the heat capacity and enthalpy of normal alkanes larger than propane in the ideal gas state on temperature and the number of carbon...
Article
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We present a novel molecular thermodynamic framework for the unambiguous assessment of the reliability of modeling approximations, their internal consistency, and the compliance with fundamental limiting behaviors in the description of solvation phenomena of species at infinite dilution in fluid systems over wide ranges of state conditions and solu...
Article
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After briefly presenting the first formulation of the equilibrium constant stated by Guldberg and Waage, this study examines the early thermodynamic and kinetic deductions of the equilibrium law. Firstly, it is discussed how Horstmann applied the concept of entropy to chemical equilibrium reactions, which meant the first thermodynamic explanation o...
Article
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The Joule–Thomson effect is a key chemical thermodynamic property that is encountered in several industrial applications for CO2 capture and storage (CCS). An apparatus was designed and built for determining the Joule–Thomson effect. The accuracy of the device was verified by comparing the experimental data with the literature on nitrogen and carbo...
Article
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From 1873 to 1878, the American physicist Josiah Willard Gibbs offered to the scientific community three great articles that proved to be a milestone for the science of thermodynamics. On the other hand, between 1886 and 1896, the French physicist Pierre Maurice Marie Duhem translated thermodynamics into the language of Lagrange’s analytical mechan...
Article
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We study a connection between chemical thermodynamics and information geometry. We clarify a relation between the Gibbs free energy of an ideal dilute solution and an information geometric quantity called an f divergence. From this relation, we derive information geometric inequalities that give a speed limit for the changing rate of the Gibbs free...
Article
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Thermodynamic properties of electrolyte solutions are relevant for the study of ion channel transport, control of scale formation in oil pipelines, design and optimization of industrial processes, and quality assessment of natural waters and soils, to name only a few examples. However, despite their clear relevance, the thermodynamic properties of...
Article
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La prévision de l'évolution d'un système chimique Résumé Carnot, Clausius, Horstmann sont les noms de scientifiques ayant conduit à l'émergence de la thermodynamique chimique et à l'idée que la fonction thermodynamique entropie est l'outil qui permet de prévoir l'évolution d'un système chimique. Ils auront pour successeurs Gibbs et Helmholtz, qui v...
Preprint
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In the present study, interactions of pyrazolo [3,4-b]quinoline-3,5-dione derivatives on copper metal surface were considered using B3LYP/6-311 + + g(d,p) in water media and also interaction energies were simulated for all the chemical coordination’s of pyrazoloquinoline derivatives compounds. Moreover the original and novel results revealed that i...
Article
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The size effects during phase transformations in systems of submicro- and manometer sizes are expressed in significant changes in phase equilibria. Examples of ternary phase diagrams small volume systems in the literature are virtually absent. The size effect is demonstrated by creating a series of phase diagrams of an aniline-methylcyclopentane-he...
Chapter
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For over a decade, the Frustrated Lewis Pair (FLP) concept has helped to extend the frontiers of main-group chemistry. The present-day maturity of the field, coupled with recent research developments highlighting the continuity between FLP chemistry and classical Lewis acid–base chemistry, suggests that FLP chemistry should be introduced into the m...
Article
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Size effects act at phase equilibria in micro- and nanoparticles They appear as shifts of the characteristic lines and points in the phase diagrams. We simulated and visualized these effects in ternary systems, such as Au–Pt–Pd solid solution. We applied methods of chemical thermodynamics to study the influence of the alloy composition on the regio...
Book
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This text-book is intended students of bachelavriate teaching by orientation “chemistry-514500” and is devoted to extend knowledges in field of chemical thermodynamics, linear didn’t thermodynamics, synergetics, didn’t linear equilibrium thermodynamics and fractals. In text-book examples and problems by mentional sections are presented which will p...
Book
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Ushbu o‘quv qo‘llanma fizikaviy kimyo kursining o‘quv dasturi asosida tayyorlangan bo‘lib, universitetlarning 5140500 – Kimyo, 5141400 - Polimer va kompozitsion materiallar kimyosi, 5141300 - Neft va gaz kimyosi va boshqa yo‘nalishlarda tahsil olayotgan bakalavriat talabalari uchun mo‘ljallangan. Qo‘llanmada fizikaviy kimyo fanining bazaviy tushunc...
Article
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Many transport and rate processes in chemical, physical, mineral, material and biological fields are controlled by the coupled chemo-electro-thermo-mechanical (CETM) process. Though many literatures discussed these coupled problems, but a unified rigorous theory and a unified method based on the chemical thermodynamics are lacked. In this paper on...
Article
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The main scientific achievements of great significance accomplished by Professor Ilie Fishtik at the University of Iowa and the Worcester Polytechnic Institute, in several fields of the physical chemistry as chemical thermodynamics, kinetics and heterogeneous catalysis were revealed and briefly analysed. Fundamental equations of chemical thermodyna...
Article
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The treatment of chemistry and thermodynamics in the integral severe accident codes is typically limited. A more accurate treatment of the chemistry during the severe accident modelling is, therefore, of great interest. For this purpose, the work is focused on the development of coupling of the MELCOR code with chemical thermodynamic calculations u...
Article
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The realistic numerical simulation of chemical processes, such as those occurring in catalytic reactors, is a complex undertaking, requiring knowledge of chemical thermodynamics, multi-component activated rate equations, coupled flows of material and heat, etc. A standard approach is to make use of a process simulation program package. However for...
Conference Paper
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TEREGA has been using an aquifer of southwestern France to store natural gas since 1957. The storage and the surface facilities are connected by cement-completed wells. The PHREEQC geochemical thermodynamics calculations presented herein aim at evaluating if hydrogen reactivity with a class G oil-well cement would have an impact on its porosity, in...
Article
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During the production of asphalt mixes, specific functional groups of asphalt binder interact chemically with certain reactive sites on the surface of minerals forming compounds that enhance the material resistance to environmental effects. The thermodynamics of surface phenomena between various combinations of functional groups of minerals and asp...
Article
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(russian text https://journals.vsu.ru/kcmf/article/view/3001/2990 ) Size effects considerably change the state and physicochemical properties of dispersal systems. The peculiarities of chemical processes occurring in small (nano, pico, and femtolitre) volumes are of a great importance for the production technologies of unique materials. The aim of...
Article
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This review adds to the public domain literature on the extraction of lithium from mineral ores. The focus is on the pyrometallurgical pre-treatment of spodumene. Information on the phase transformation from α to β, the heat treatment methods as well as the behavior of various compounds in the roasting processes are evaluated. Insight into the chem...