Relevant bibliographies by topics / Gibbs free energy minimization

Academic literature on the topic 'Gibbs free energy minimization'

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Published: 4 June 2021
Last updated: 31 January 2023

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Journal articles on the topic "Gibbs free energy minimization"

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Koukkari, Pertti, and Risto Pajarre. "A Gibbs energy minimization method for constrained and partial equilibria." Pure and Applied Chemistry 83, no. 6 (May 4, 2011): 1243–54. http://dx.doi.org/10.1351/pac-con-10-09-36.

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The conventional Gibbs energy minimization methods apply elemental amounts of system components as conservation constraints in the form of a stoichiometric conservation matrix. The linear constraints designate the limitations set on the components described by the system constituents. The equilibrium chemical potentials of the constituents are obtained as a linear combination of the component-specific contributions, which are solved with the Lagrange method of undetermined multipliers. When the Gibbs energy of a multiphase system is also affected by conditions due to immaterial properties, the constraints must be adjusted by the respective entities. The constrained free energy (CFE) minimization method includes such conditions and incorporates every immaterial constraint accompanied with its conjugate potential. The respective work or affinity-related condition is introduced to the Gibbs energy calculation as an additional Lagrange multiplier. Thus, the minimization procedure can include systemic or external potential variables with their conjugate coefficients as well as non-equilibrium affinities. Their implementation extends the scope of Gibbs energy calculations to a number of new fields, including surface and interface systems, multi-phase fiber suspensions with Donnan partitioning, kinetically controlled partial equilibria, and pathway analysis of reaction networks.
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Koukkari, Pertti, Risto Pajarre, and Peter Blomberg. "Reaction rates as virtual constraints in Gibbs energy minimization." Pure and Applied Chemistry 83, no. 5 (April 4, 2011): 1063–74. http://dx.doi.org/10.1351/pac-con-10-09-09.

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The constrained Gibbs energy method has been developed for the use of immaterial entities in the formula conservation matrix of the Gibbs energy minimization problem. The new method enables the association of the conservation matrix with structural, physical, chemical, and energetic properties, and thus the scope of free energy calculations can be extended beyond the conventional studies of global chemical equilibria and phase diagrams. The use of immaterial constraints enables thermochemical calculations in partial equilibrium systems as well as in systems controlled by work factors. In addition, they allow the introduction of mechanistic reaction kinetics to the Gibbsian multiphase analysis. The constrained advancements of reactions are incorporated into the Gibbs energy calculation by using additional virtual phases in the conservation matrix. The virtual components are then utilized to meet the incremental consumption of reactants or the formation of products in the kinetically slow reactions. The respective thermodynamic properties for the intermediate states can be used in reaction rate formulations, e.g., by applying the reaction quotients.
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Hemmati, Sh, G. R. Pazuki, M. Vossoughi, Y. Saboohi, and N. Hashemi. "Supercritical Gasification of Biomass: Thermodynamics Analysis with Gibbs Free Energy Minimization." Energy Sources, Part A: Recovery, Utilization, and Environmental Effects 34, no. 2 (November 30, 2011): 163–76. http://dx.doi.org/10.1080/15567030903581510.

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Rau, Advaith V., Ken Knott, and Kathy Lu. "Porous SiOC/SiC ceramics via an active-filler-catalyzed polymer-derived method." Materials Chemistry Frontiers 5, no. 17 (2021): 6530–45. http://dx.doi.org/10.1039/d1qm00705j.

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Effects of Fe and POSS on the phase formation of SiOC between 1100 °C and 1500 °C were studied. Fe induces higher SiO2 and SiC contents. Phase contents are calculated based on a modified Gibbs free energy minimization method.
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Venkatraman, Ashwin, Larry W. Lake, and Russell T. Johns. "Gibbs Free Energy Minimization for Prediction of Solubility of Acid Gases in Water." Industrial & Engineering Chemistry Research 53, no. 14 (March 25, 2014): 6157–68. http://dx.doi.org/10.1021/ie402265t.

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Sarkar, Rahul, Pramod Gupta, Somnath Basu, and Nidambur Bharath Ballal. "Dynamic Modeling of LD Converter Steelmaking: Reaction Modeling Using Gibbs’ Free Energy Minimization." Metallurgical and Materials Transactions B 46, no. 2 (January 7, 2015): 961–76. http://dx.doi.org/10.1007/s11663-014-0245-2.

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Chaikunchuensakun, Satok, Leonard I. Stiel, and Ernest L. Baker. "A Combined Algorithm for Stability and Phase Equilibrium by Gibbs Free Energy Minimization." Industrial & Engineering Chemistry Research 41, no. 16 (August 2002): 4132–40. http://dx.doi.org/10.1021/ie011030t.

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Néron, A., G. Lantagne, and B. Marcos. "Computation of complex and constrained equilibria by minimization of the Gibbs free energy." Chemical Engineering Science 82 (September 2012): 260–71. http://dx.doi.org/10.1016/j.ces.2012.07.041.

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Tang, Huiqing, and Kuniyuki Kitagawa. "Supercritical water gasification of biomass: thermodynamic analysis with direct Gibbs free energy minimization." Chemical Engineering Journal 106, no. 3 (February 2005): 261–67. http://dx.doi.org/10.1016/j.cej.2004.12.021.

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Nie, J. L., L. Ao, F. A. Zhao, M. Jiang, and X. T. Zu. "A first-principles study of bulk aluminum at high pressure." Canadian Journal of Physics 93, no. 8 (August 2015): 825–29. http://dx.doi.org/10.1139/cjp-2014-0616.

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Using ab initio total energy calculations based on density functional theory and a procedure based on minimization of the Gibbs free energy, we calculate the Gibbs free energy for face-centered cubic and hexagonal close-packed aluminum in the temperature range from 0 to 900 K. It is shown that at zero temperature an fcc → hcp phase transition occurs at 181 GPa, and when the temperature is increased to 900 K the phase transition pressure increases slightly. As the pressure increases, the Grüneisen parameter first decreases significantly, then increase sharply at the phase transition pressure, and finally decrease again with further increasing volume compressibility. It turns out that the temperature and pressure have considerable effects on the Grüneisen parameter in certain ranges.
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Dissertations / Theses on the topic "Gibbs free energy minimization"

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Rocha, Stella Alonso. "Calculo do equilibrio de fases solido-liquido em misturas binarias por meio de tecnicas de minimização e analise de convexidade." [s.n.], 2008. http://repositorio.unicamp.br/jspui/handle/REPOSIP/266226.

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Orientador: Reginaldo Guirardello
Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica
Made available in DSpace on 2018-08-10T21:52:58Z (GMT). No. of bitstreams: 1 Rocha_StellaAlonso_M.pdf: 1447122 bytes, checksum: 284050671a884fad6a344a1b77527d60 (MD5) Previous issue date: 2008
Resumo: Esse trabalho é de caráter teórico e computacional e tem como objetivo o estudo e aplicação de técnicas de otimização para cálculo do equilíbrio sólido-líquido de misturas graxas binárias de origem natural, utilizando dois métodos: um problema de Programação Não-linear, implementado no software GAMS e o outro, uma análise de equações fazendo uso das condições de Kuhn-Tucker. O cálculo do equilíbrio de fases baseia-se na minimização da energia livre de Gibbs do sistema. Para a representação termodinâmica das misturas são utilizados modelos termodinâmicos capazes de representar as fases líquida e sólida. As misturas estudadas são compostas por ácidos graxos e triglicerídeos, as quais foram divididas conforme as características dos compostos utilizados: ácidos graxos saturados, insaturados e triglicerídeos, com diferentes combinações de compostos. A modelagem das fases foi desenvolvida gradativamente, inicialmente consideraram-se as fases ideais, posteriormente a fase líquida foi modelada pela equação de Margules 2-sufixos, com a fase sólida permanacendo ideal, e por fim a fase sólida foi descrita pela equação de SLAUGHTER & DOHERTY e a líquida continou a ser modelada por Margules 2-sufixos. Os modelos desenvolvidos nesse trabalho são classificados como modelos de programação não-linear convexa, o que garante a busca pelo mínimo global. Assim, quando aplicados à linguagem de programação GAMS, utilizando o solver CONOPT, ou quando utilizando as equações encontradas analiticamente, através de microcomputadores, os resultados obtidos garantem que a mínima energia livre de Gibbs foi encontrada e que a mistura está em equilíbrio. Os resultados encontrados foram comparados com os dados medidos por ROLEMBERG (2002), pela técnica DSC, apresentando uma satisfatória proximidade entre eles
Abstract: This work has a theorical and computational character which objective is the study and aplication of optimization technique for the solid-liquid equilibria calculation of binary fat mixtures with natural origin. Two methods was used: One Nonlienar Program problem,an algorithm using the software GAMS and the other, analysis of equations that use the Kuhn-Tucker constrains applied in softwares which can execute conventionals calculation, like Microsoft Excel. The calculation of phasee equilibria is based on the minimization of Gibbs free energy of the sistem. The termodynamic representation of mixtures use models which can represent liquid and solid phases. The mixtures are composed for fat acids and triglycerides which are divided on three characteristics: saturated fatty acids, unsatureted fatty acids and trigycerides with differents combination among themselves. The phases¿ modeling was developed starting for phases on ideal state. In the second step, the solid phase was considered ideal and the liquid phase was modeled using the Margules Model. At the end, it was used the Slaughter & Doherty equation to modeling the solid phase and the Margules Model continued to be used for the liquid phase. The models developed in this work are nonliner programming and convex equations, these characteristics are the proof that the optimal point found is the global optimum. So using the methods propoused in this work, the results, certainly are the minim Gibbs free energy and the compound are in equilibrium. The results founded were compared with experimental data for ROLEMBERG (2002), that were obtained with DSC technique, with satisfactory proximity among them
Mestrado
Desenvolvimento de Processos Químicos
Mestre em Engenharia Química
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Sommacal, Silvano, and silvano sommacal@anu edu au. "Computational petrology: Subsolidus equilibria in the upper mantle." The Australian National University. Research School of Earth Sciences, 2004. http://thesis.anu.edu.au./public/adt-ANU20050415.151025.

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Processes that take place in the Earth’s mantle are not accessible to direct observation. Natural samples of mantle material that have been transported to the surface as xenoliths provide useful information on phase relations and compositions of phases at the pressure and temperature conditions of each rock fragment. In the past, considerable effort has been devoted by petrologists to investigate upper mantle processes experimentally. Results of high temperatures, high pressure experiments have provided insight into lower crust-upper mantle phase relations as a function of temperature, pressure and composition. However, the attainment of equilibrium in these experiments, especially in complex systems, may be very difficult to test rigorously. Furthermore, experimental results may also require extrapolation to different pressures, temperatures or bulk compositions. More recently, thermodynamic modeling has proved to be a very powerful approach to this problem, allowing the deciphering the physicochemical conditions at which mantle processes occur. On the other hand, a comprehensive thermodynamic model to investigate lower crust-upper mantle phase assemblages in complex systems does not exist. ¶ In this study, a new thermodynamic model to describe phase equilibria between silicate and/or oxide crystalline phases has been derived. For every solution phase the molar Gibbs free energy is given by the sum of contributions from the energy of the end-members, ideal mixing on sites, and excess site mixing terms. It is here argued that the end-member term of the Gibbs free energy for complex solid solution phases (e.g. pyroxene, spinel) has not previously been treated in the most appropriate manner. As an example, the correct expression of this term for a pyroxene solution in a general (Na-Ca-Mg-Fe2+-Al-Cr-Fe3+-Si-Ti) system is presented and the principle underlying its formulation for any complex solution phase is elucidated.¶ Based on the thermodynamic model an algorithm to compute lower crust-upper mantle phase equilibria for subsolidus mineral assemblages as a function of composition, temperature and pressure has been developed. Included in the algorithm is a new way to represent the total Gibbs free energy for any multi-phase complex system. At any given temperature and pressure a closed multi-phase system is at its equilibrium condition when the chemical composition of the phases present in the system and the number of moles of each are such that the Gibbs free energy of the system reaches its minimum value. From a mathematical point of view, the determination of equilibrium phase assemblages can, in short, be defined as a constrained minimization problem. To solve the Gibbs free energy minimization problem a ‘Feasible Iterate Sequential Quadratic Programming’ method (FSQP) is employed. The system’s Gibbs free energy is minimized under several different linear and non-linear constraints. The algorithm, coded as a highly flexible FORTRAN computer program (named ‘Gib’), has been set up, at the moment, to perform equilibrium calculations in NaO-CaO-MgO-FeO-Al2O3-Cr2O3-Fe2O3- SiO2-TiO2 systems. However, the program is designed in a way that any other oxide component could be easily added.¶ To accurately forward model phase equilibria compositions using ‘Gib’, a precise estimation of the thermodynamic data for mineral end-members and of the solution parameters that will be adopted in the computation is needed. As a result, the value of these parameters had to be derived/refined for every solution phase in the investigated systems. A computer program (called ‘GibInv’) has been set up, and its implementation is here described in detail, that allows the simultaneous refinement of any of the end-member and mixing parameters. Derivation of internally consistent thermodynamic data is obtained by making use of the Bayesian technique. The program, after being successfully tested in a synthetic case, is initially applied to pyroxene assemblages in the system CaO-MgO-FeO-Al2O3-SiO2 (i.e. CMFAS) and in its constituent subsystems. Preliminary results are presented.¶ The new thermodynamic model is then applied to assemblages of Ca-Mg-Fe olivines and to assemblages of coexisting pyroxenes (orthopyroxene, low Ca- and high Ca clinopyroxene; two or three depending on T-P-bulk composition conditions), in CMFAS system and subsystems. Olivine and pyroxene solid solution and end-member parameters are refined, in part using ‘GibInv’ and in part on a ‘trial and error’ basis, and, when necessary, new parameters are derived. Olivine/pyroxene phase relations within such systems and their subsystems are calculated over a wide range of temperatures and pressures and compare very favorably with experimental constraints.
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Amon, Lynn. "Methods for calculating the free energy of atomic clusters /." Thesis, Connect to this title online; UW restricted, 2000. http://hdl.handle.net/1773/8595.

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Yong, May Yee. "A free energy minimization approach to protein folding and structure prediction." Thesis, University of Essex, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.437815.

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Morozov, Alexandre V. "Free energy functions in protein structural stability and folding kinetics /." Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/9690.

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Ermantraut, Andreas [Verfasser], Ingo [Akademischer Betreuer] Krossing, and Thorsten [Akademischer Betreuer] Koslowski. "The experimental determination of the Gibbs free energy of transfer of single Ions without sxtra‐thermodynamic assumptions." Freiburg : Universität, 2018. http://d-nb.info/1165503239/34.

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Ridl, Kent Stephen. "Free Energy Minimization and Multicomponent, Multi-Phase Lattice Boltzmann Simulations of Van Der Waals Fluid Mixtures." Thesis, North Dakota State University, 2018. https://hdl.handle.net/10365/28732.

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In this thesis, we develop a general framework for the lattice Boltzmann method to simulate multiphase systems with an arbitrary number of components. Theoretical expectations are easily visualized for binary mixtures, so we focus on characterizing the performance of the method by numerically minimizing the free energy of a binary van der Waals mixture to generate phase diagrams. Our phase diagrams contain very intriguing features that are not well-known in today’s physics community but were understood by van der Waals and his colleagues at the turn of the 20th century. Phase diagrams and lattice Boltzmann simulation results are presented in a density-density plane, which best matches with LB simulations performed at constant volume and temperature. We also demonstrate that the algorithm provides thermodynamically consistent results for mixtures with larger numbers of components and high density ratios. All of the theoretical phase diagrams are recovered well by our lattice Boltzmann method.
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Bronneberg, Rob Anna Hubertus [Verfasser]. "MOQUAC, a New expression for the excess Gibbs free energy based on molecular orientations / Rob Anna Hubertus Bronneberg." Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2012. http://d-nb.info/1027607713/34.

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Mao, Xin. "Computational exploration of high efficient catalysts for clean energy conversion." Thesis, Queensland University of Technology, 2022. https://eprints.qut.edu.au/227951/1/Xin_Mao_Thesis.pdf.

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This thesis was a computational study of designing novel catalysts for three main circles involved in electrocatalysis. The method was based on density functional theory to design a series of clean, cheap, and efficient catalysts for water circle, carbon circle, and nitrogen circle reactions. The outcomes of this thesis are expected to provide some theoretical guidance for the global energy shortage and environmental challenges.
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Stepanian, S. G., A. Yu Ivanov, and L. Adamowicz. "Effect of low-temperature argon matrices on the IR spectra and structure of flexible N-acetylglycine molecules." AMER INST PHYSICS, 2016. http://hdl.handle.net/10150/622884.

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A study of how the matrix environment impacts the structure and IR spectra of N-acetylglycine conformers. The conformational composition of this compound is determined according to an analysis of the FTIR spectra of N-acetylglycine isolated in low temperature argon matrices. Bands of three N-acetylglycine conformers are identified based on the spectra: one major and two minor. The structure of all observed conformers is stabilized by different intramolecular hydrogen bonds. The Gibbs free energies of the conformers were calculated (CCSD(T)/CBS method), and these energy values were used to calculate conformer population at a temperature of 360 K, of which 85.3% belonged to the main conformer, and 9.6% and 5.1% to the minor conformers. We also determined the size and shape of the cavities that form when the N-acetylglycine conformers are embedded in the argon crystal during matrix deposition. It is established that the most energetically favorable cavity for the planar main conformer is the cavity that forms when 7 argon atoms are replaced. At the same time, bulky minor conformers were embedded into cavities that correspond to 8 removed argon atoms. We calculated the complexation energy between argon clusters and conformers, and the deformation energy of the argon crystal and the N-acetylglycine conformers. The matrix-induced shifts to the conformer oscillation frequency are calculated. Published by AIP Publishing.
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Books on the topic "Gibbs free energy minimization"

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Gabriel, Stoltz, and Rousset Mathias, eds. Free energy computations: A mathematical perspective. New Jersey: Imperial College Press, 2010.

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Hu, Ningcheng. Collection of papers to restudy the Gibbs free energy. Sichuan, China: [s.n.], 1991.

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Ch, Chipot, and Pohorille A, eds. Free energy calculations: Theory and applications in chemistry and biology. New York: Springer, 2007.

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Hill, Terrell L. Free energy transduction and biochemical cycle kinetics. New York: Springer-Verlag, 1989.

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Reddy, M. Rami, and Mark D. Erion. Free energy calculations in rational drug design. New York: Springer, 2011.

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Hemingway, Bruce S. Enthalpy and Gibbs energy of formation of dolomite, CaMg(COb3s)b2s, at 298.15 K from HCl solution calorimetry. [Reston, Va.]: U.S. Dept. of the Interior, U.S. Geological Survey, 1994.

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Sophia, Figarova, and SpringerLink (Online service), eds. Thermodynamics, Gibbs Method and Statistical Physics of Electron Gases: Gibbs Method and Statistical Physics of Electron Gases. Berlin, Heidelberg: Springer-Verlag Berlin Heidelberg, 2010.

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Flynn, Harry Eugene. Experimental verification of the use of free-energy minimization techniques for modelling complex sulfide smelting. Ann Arbor, MI: University Microfilms International, 1988.

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Isham, M. A. Gibbs free energy of reactions involving SiC, Si3N4, H2, and H20 as a function of temperature and pressure. Huntsville, Ala: George C. Marshall Space Flight Center, 1992.

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Josephs, Barry D. Gaseous chemical reaction equilibrium: Application of the Gibbs free energy to closed batch or steady state gaseous reaction systems and derivation procedures for the chemical equilibrium constant. 2nd ed. Salem, Mass: Higginson Book Co., 2010.

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Book chapters on the topic "Gibbs free energy minimization"

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Felmy, Andrew R. "GMIN, A Computerized Chemical Equilibrium Program Using a Constrained Minimization of the Gibbs Free Energy: Summary Report." In SSSA Special Publications, 377–407. Madison, WI, USA: Soil Science Society of America and American Society of Agronomy, 2015. http://dx.doi.org/10.2136/sssaspecpub42.c18.

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Kulik, Dmitri A. "Calculation of equilibria in aquatic systems involving surface complexation on dispersed solid phases by means of Gibbs free energy minimization." In Water-Rock Interaction, 737–40. London: Routledge, 2021. http://dx.doi.org/10.1201/9780203734049-183.

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Gooch, Jan W. "Gibbs’ Free Energy." In Encyclopedic Dictionary of Polymers, 340. New York, NY: Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-6247-8_5492.

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Gooch, Jan W. "Gibbs Free Energy." In Encyclopedic Dictionary of Polymers, 895. New York, NY: Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-6247-8_13834.

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Strauch, D. "BeO: Gibbs free energy." In New Data and Updates for several IIa-VI Compounds (Structural Properties, Thermal and Thermodynamic Properties, and Lattice Properties), 73–74. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-41461-9_35.

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Seelig, J. "CHAPTER 12. Free Energy in Thermal and Chemical Protein Unfolding." In Gibbs Energy and Helmholtz Energy, 363–78. Cambridge: Royal Society of Chemistry, 2021. http://dx.doi.org/10.1039/9781839164095-00363.

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Roy, Dipankar, and Andriy Kovalenko. "CHAPTER 6. Solvation Free Energy by 3D-RISM-KH Theory." In Gibbs Energy and Helmholtz Energy, 227–37. Cambridge: Royal Society of Chemistry, 2021. http://dx.doi.org/10.1039/9781839164095-00227.

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Strauch, D. "GaAs: thermal expansion, Gibbs free energy." In New Data and Updates for IV-IV, III-V, II-VI and I-VII Compounds, their Mixed Crystals and Diluted Magnetic Semiconductors, 188–89. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14148-5_109.

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Panchenko, Dmitry. "The Free Energy and Gibbs Measure." In Springer Monographs in Mathematics, 1–31. New York, NY: Springer New York, 2013. http://dx.doi.org/10.1007/978-1-4614-6289-7_1.

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Ilich, Predrag-Peter. "Chemical Reactions and Gibbs Free Energy." In Selected Problems in Physical Chemistry, 61–64. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-04327-7_6.

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Conference papers on the topic "Gibbs free energy minimization"

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Trangenstein, J. A. "Minimization of Gibbs Free Energy in Compositional Reservoir Simulation." In SPE Reservoir Simulation Symposium. Society of Petroleum Engineers, 1985. http://dx.doi.org/10.2118/13520-ms.

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Venkatraman, Ashwin, Larry W. Lake, and Russell Taylor Johns. "Gibbs Free Energy Minimization for Reactive Flow in Porous Media." In SPE Annual Technical Conference and Exhibition. Society of Petroleum Engineers, 2013. http://dx.doi.org/10.2118/166448-ms.

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Eghbali, Sara, and Ryosuke Okuno. "Successive Substitution Augmented for Global Minimization of the Gibbs Free Energy." In SPE Annual Technical Conference and Exhibition. Society of Petroleum Engineers, 2015. http://dx.doi.org/10.2118/175060-ms.

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Shiozawa, S., A. Venkatraman, and B. Dindoruk. "Phase behavior computations using Gibbs free energy minimization on GPUs for speeding up compositional simulations." In ECMOR XVI - 16th European Conference on the Mathematics of Oil Recovery. Netherlands: EAGE Publications BV, 2018. http://dx.doi.org/10.3997/2214-4609.201802127.

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Valmundsson, Arnar S., and Isam Janajreh. "Plasma Gasification Process Modeling and Energy Recovery From Solid Waste." In ASME 2011 5th International Conference on Energy Sustainability. ASMEDC, 2011. http://dx.doi.org/10.1115/es2011-54284.

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In recent studies, plasma gasification has shown great potential as an effective method for solid waste treatment and energy recovery. In this study, a plasma gasification process is simulated based on a chemical equilibrium model developed in Aspen Plus. The model takes into account the properties of different feedstock, used for gasification, and the input plasma energy and evaluates the output syngas composition following a Gibbs free energy minimization approach. The model is used to evaluate plasma gasification of three types of feedstock i.e. industrial waste (shredded tires), construction waste (plywood), and baseline bituminous coal. The process is optimized for two different types of plasma gas: air and steam. Process metrics are evaluated and compared for the considered feedstock. Results showed an obtained plasma gasification efficiency of 46.4% for shredded tires and 41.1% for plywood and bituminous coal. Energy recovery potential is also evaluated using an integrated plasma gasification combined cycle (IPGCC) power plant model. Thermal efficiencies of the process are evaluated and compared for the different feedstock. Plasma gasification of waste tire material resulted in an energy efficiency of 28.5%, while the efficiency for coal and plywood was lower at 20.0% and 18.3%, respectively.
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Lin, J., M. R. Walluk, D. F. Smith, and T. A. Trabold. "Mitigation of Carbon Formation During Autothermal Reforming of Biodiesel for Solid Oxide Fuel Cell Applications." In ASME 2012 10th International Conference on Fuel Cell Science, Engineering and Technology collocated with the ASME 2012 6th International Conference on Energy Sustainability. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/fuelcell2012-91092.

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Biodiesel is considered as a renewable hydrogen source for solid oxide fuel cells (SOFCs). This study contributes to a fundamental understanding of biodiesel auto-thermal reforming (ATR), which has not yet been widely explored in the open literature. Ultra-lower sulfur diesel (ULSD) ATR is established as a baseline for this analysis. Solid carbon formation during AT R has been recognized as a primary degradation mode in solid oxide fuel cell-based auxiliary power unit systems in transportation applications, but is difficult to detect and control. To overcome these challenges, this work applies a direct photo-acoustic method to analyze carbon dynamic evolutions and quantify the carbon formation in a single-tube reformer under various operating conditions (temperature, steam/carbon ratio, and oxygen/carbon ratio). The key objective is to locate the optimum operating environment for biodiesel ATR with carbon-free deposition and peak hydrogen yield. Thermodynamic analysis based on the method of total Gibbs free energy minimization is used to evaluate the equilibrium reformate compositions. The experimental investigations complimented with the theoretical analysis of biodiesel ATR helps effectively optimize the onboard reforming conditions.
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Fukumoto, Kazui, and Yoshifumi Ogami. "Simulation of H2-Air Turbulent Diffusion Flame by the Combustion Model Using Chemical Equilibrium Combined With the Eddy Dissipation Concept." In ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences. ASMEDC, 2009. http://dx.doi.org/10.1115/ht2009-88429.

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This research aims at developing a turbulent diffusion combustion model based on the chemical equilibrium method and chemical kinetics for simplifying complex chemical mechanisms. This paper presents a combustion model based on the chemical equilibrium method and the eddy dissipation concept (CE-EDC model); the CE-EDC model is validated by simulating a H2-air turbulent diffusion flame. In this model, the reaction rate of fuels and intermediate species is estimated by using the equations of the EDC model. Further, the reacted fuels and intermediate species are assumed to be in chemical equilibrium; the amount of the other species is determined from the amount of the reacted fuels, intermediate species, and air as reactants by using the Gibbs free energy minimization method. An advantage of the CE-EDC model is that the amount of the combustion products can be determined without using detailed chemical mechanisms. The results obtained by using this model were in good agreement with the experimental and computational data obtained by using the EDC model. Using this model, the amount of combustion products can be calculated without using detailed chemical mechanisms. Further, the accuracy of this model is same as that of the EDC model.
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Zhao, Baofeng, Li Sun, Xiaodong Zhang, Lei Chen, Jie Zhang, Guangfan Meng, and Xiangmei Meng. "Thermodynamic Equilibrium Analysis of Rice Husk Pyrolysis." In ASME Turbo Expo 2008: Power for Land, Sea, and Air. ASMEDC, 2008. http://dx.doi.org/10.1115/gt2008-51052.

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Pyrolysis of biomass materials can implement the efficient conversion of biomass to gaseous, liquid and solid energy products. Compared with experimental research which needs massive apparatus and funds and also takes long time, the computer simulation of biomass pyrolysis is more convenient and flexible to achieve the main characteristics of the process. Simulation of thermodynamic equilibrium for the pyrolysis of rice husk was studied in this paper. Based on the minimization of Gibbs free energy, MATLAB was used to calculate thermodynamic equilibrium for the pyrolysis of rice husk in the temperatures ranges from 523 K to 1723 K at intervals of 100 K. The results showed that the contents of H2 and CO increased rapidly with the temperature from 723 K to 1223 K, while the contents of H2O, CH4, CO2 and C decreased sharply. When the temperature was higher than 1223 K, the yields of H2 and CO reached the maximum of 51 mol% and 48 mol% respectively, and then kept stable. In order to be closer to experimental results, the constrain conditions of element C in tar was introduced in the calculations. The results indicated that, in the main components of tar from 523 K to 1223 K, the contents of naphthalene and toluene both decreased and then toluene vanished gradually. However, the content of benzene increased with increasing temperature and finally became the dominant product when the temperature was above 1300 K.
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Salihoglu, Omer, T. Tansel, M. Hostut, Y. Ergun, and A. Aydinli. "Gibbs free energy assisted passivation layers." In SPIE Defense + Security, edited by Bjørn F. Andresen, Gabor F. Fulop, Charles M. Hanson, John L. Miller, and Paul R. Norton. SPIE, 2016. http://dx.doi.org/10.1117/12.2223389.

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10

Chen, Hao, Chen Yang, Nana Zhou, Nor Farida Harun, and David Tucker. "Performance Comparison of Internal and External Reforming for Hybrid SOFC-GT Applications by Using 1D Real-Time Fuel Cell Mode." In ASME Turbo Expo 2019: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/gt2019-91920.

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Abstract Solid oxide fuel cells integrated with gas turbine (SOFC-GT) systems are considered among the most promising power generation units, not only because of the high efficiency, low emissions and carbon capture ability, but also the flexibility to use different kinds of fuels such as natural gas, syngas and biogas directly. In the case of natural gas, Previous researches have demonstrated that solid oxide fuel cells possess the ability to utilize natural gas directly by reforming it inside the anode because of the high operating temperature. But the major problem of internal reforming is that it increases the temperature gradient at the leading edge of fuel cell which may lead to high thermal stress and damage the cells. On the other side, external reforming requires an additional reformer outside of fuel cell, which may increase the investment costs. Also, the amount of air needed to cool the fuel cell is doubled, compared with internal reforming. A full comparison between internal reforming and external reforming of the pressurized SOFC is needed for the hybrids application. In this paper, a real time equilibrium reformer model based on minimization of Gibbs free energy was built to couple with 1D real time solid oxide fuel cell model. An internal on-anode reforming SOFC stack configuration for hybrid SOFC-GT system application was compared with external reforming configurations with 800K, 900K and 1000K reforming temperatures. The results show that internal reforming provides better performance of SOFC stack in the case of high fuel utilization. However, the external reforming showed a higher stack efficiency and smaller stack size compared with on-anode reforming when keeping a relatively lower SOFC stack fuel utilization, necessarily for high hybrid efficiency. Results indicated that external and internal reforming of fuel needs to be optimized depending on different design conditions of the entire hybrid system in terms of efficiency and investment cost. This paper shows that the hybrid system provides the opportunities for thermal integration on performance and efficiency improvement over fuel cell anode reforming.
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Reports on the topic "Gibbs free energy minimization"

1

Felmy, A. R. GMIN: A computerized chemical equilibrium model using a constrained minimization of the Gibbs free energy. Office of Scientific and Technical Information (OSTI), April 1990. http://dx.doi.org/10.2172/6950668.

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