Academic literature on the topic 'Equilibrium thermodynamic calculations'
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Journal articles on the topic "Equilibrium thermodynamic calculations"
Zhang, Tao, and Shuyu Sun. "Thermodynamics-Informed Neural Network (TINN) for Phase Equilibrium Calculations Considering Capillary Pressure." Energies 14, no. 22 (November 18, 2021): 7724. http://dx.doi.org/10.3390/en14227724.
Full textSundman, Bo, and John Ågren. "Computer Applications in the Development of Steels." MRS Bulletin 24, no. 4 (April 1999): 32–36. http://dx.doi.org/10.1557/s0883769400052167.
Full textEwing, Mark E., and Daron A. Isaac. "Thermodynamic Property Calculations for Equilibrium Mixtures." Journal of Thermophysics and Heat Transfer 32, no. 1 (January 2018): 118–28. http://dx.doi.org/10.2514/1.t5144.
Full textLothenbach, Barbara. "Thermodynamic equilibrium calculations in cementitious systems." Materials and Structures 43, no. 10 (April 17, 2010): 1413–33. http://dx.doi.org/10.1617/s11527-010-9592-x.
Full textBelov, G. V. "Calculation of Equilibrium Composition of Complex Thermodynamic Systems using Julia Language and Ipopt Library." Herald of the Bauman Moscow State Technical University. Series Instrument Engineering, no. 3 (136) (September 2021): 24–45. http://dx.doi.org/10.18698/0236-3933-2021-3-24-45.
Full textRamette, Richard W. "REACT: Exploring Practical Thermodynamic and Equilibrium Calculations." Journal of Chemical Education 72, no. 3 (March 1995): 240. http://dx.doi.org/10.1021/ed072p240.
Full textFöldényi, Rita, and Aurél Marton. "Organisation of the Analytical, Stoichiometric, and Thermodynamic Information for water Chemistry Calculations." Hungarian Journal of Industry and Chemistry 43, no. 1 (June 1, 2015): 33–38. http://dx.doi.org/10.1515/hjic-2015-0006.
Full textNovák, Josef P., Vlastimil Růžička, Jaroslav Matouš, and Jiří Pick. "Liquid-liquid equilibrium. Computation of liquid-liquid equilibrium in terms of an equation of state." Collection of Czechoslovak Chemical Communications 51, no. 7 (1986): 1382–92. http://dx.doi.org/10.1135/cccc19861382.
Full textPelton, A. D. "Thermodynamic databases and equilibrium calculations in metallurgical processes." Pure and Applied Chemistry 69, no. 5 (January 1, 1997): 969–78. http://dx.doi.org/10.1351/pac199769050969.
Full textZe-Qing, Wu, Han Guo-Xing, and Pang Jin-Qiao. "Opacity Calculations for Non-Local Thermodynamic Equilibrium Mixtures." Chinese Physics Letters 19, no. 4 (March 26, 2002): 518–20. http://dx.doi.org/10.1088/0256-307x/19/4/321.
Full textDissertations / Theses on the topic "Equilibrium thermodynamic calculations"
Zinser, Alexander [Verfasser], Kai [Gutachter] Sundmacher, and Achim [Gutachter] Kienle. "Dynamic methods for thermodynamic equilibrium calculations in process simulation and process optimization / Alexander Zinser ; Gutachter: Kai Sundmacher, Achim Kienle." Magdeburg : Universitätsbibliothek Otto-von-Guericke-Universität, 2019. http://d-nb.info/1219937207/34.
Full textHöglund, Andreas. "Electronic Structure Calculations of Point Defects in Semiconductors." Doctoral thesis, Uppsala universitet, Fysiska institutionen, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7926.
Full textBelsito, Danielle L. "Application of Computational Thermodynamic and Solidification Kinetics to Cold Sprayable Powder Alloy Design." Digital WPI, 2014. https://digitalcommons.wpi.edu/etd-dissertations/28.
Full textLundholm, Karin. "Fate of Cu, Cr, As and some other trace elements during combustion of recovered waste fuels." Doctoral thesis, Umeå : Department of Applied Physics and Electronics, Umeå Univ, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-1132.
Full textBratberg, Johan. "Phase equilibria and thermodynamic properties of high-alloy tool steels : theoretical and experimental approach." Doctoral thesis, Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-453.
Full textYamada, Ryo. "Application of Steepest-Entropy-Ascent Quantum Thermodynamics to Solid-State Phenomena." Diss., Virginia Tech, 2018. http://hdl.handle.net/10919/85866.
Full textPh. D.
Many engineering materials have physical and chemical properties that change with time. The tendency of materials to change is quantified by the field of thermodynamics. The first and second laws of thermodynamics establish conditions under which a material has no tendency to change; these conditions are called equilibrium states. When a material is not in an equilibrium state, it is able to change spontaneously. Classical thermodynamics reliably identifies whether a material is susceptible to change, but it is incapable of predicting how change will take place or how fast it will occur. These are kinetic questions that fall outside the purview of thermodynamics. A relatively new theoretical treatment developed by Hatsopoulos, Gyftopoulos, Beretta and others over the past forty years extends classical thermodynamics into the kinetic realm. This framework, called steepest-entropy-ascent quantum thermodynamics (SEAQT), combines the tools of thermodynamics with quantum mechanics through a postulated equation of motion. Solving the equation of motion provides a kinetic description of the path a material will take as it changes from a non-equilibrium state to stable equilibrium. To date, the SEAQT framework has been applied primarily to systems of gases. In this dissertation, solid-state models are employed to extend the SEAQT approach to solid materials. The SEAQT framework is used to predict the thermal expansion of silver, the magnetization of iron, and the kinetics of atomic clustering and ordering in binary solid-solutions as a function of time or temperature. The model makes it possible to predict a unique kinetic path from any arbitrary, non-equilibrium, initial state to a stable equilibrium state. In each application, the approach is tested against experimental data. In addition to reproducing the qualitative kinetic trends in the cases considered, the SEAQT framework shows promise for modeling the behavior of materials far from equilibrium.
Razavi, Seyed Mostafa. "OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321.
Full textMaghsoodloobabakhani, Saheb. "Cristallisation à l'équilibre et hors équilibre d'hydrates mixtes de gaz : Mesures PVTx et modélisation thermodynamique." Thesis, Lyon, 2018. http://www.theses.fr/2018LYSEM027.
Full textIn this work, in order to investigate the non-equilibrium behaviors of mixed clathrate hydrates, vapor-liquid-hydrate phase equilibria of mixed gas hydrates from CH4-C2H6-C3H8-nC4H10-CO2-N2 are studied. Two different experimental procedures are used: at quick and slow crystallization rates. The aim is to examine the effects of crystallization rate on the final state, either under usual dynamic (quick formation) or steady state conditions (slow formation). Unlike most of the literature data, providing temperature-pressure-vapor composition (PTy) results, this study also furnishes hydrate composition, volume, storage capacity, density, or hydration number and water conversion. At quick crystallization, hydrate volume increases from 2% to 69% according to the gas mixture. Moreover, storage capacity decreases with increasing rate of crystallization. In addition, a thermodynamic model, based on classical van der Waals and Platteuw method and Kihara potential, has been used. A new set of Kihara parameters for propane, based on slow crystallization, has been obtained successfully and compared to the literature.Besides, a review on guest composition in hydrates from experimental results is suggested, based on open literature. Then, the capability of thermodynamic modeling to simulate these rare data has been investigated. While simulation tools are interesting to predict phase equilibria for light molecules, they become less reliable when phase transition occurs in the system, or when heavier molecules are involved. In addition, the use of RAMAN spectroscopy has illustrated phase transition for CO2/C3H8 mixed hydrates under CO2 rich gas conditions.To conclude, the rate of crystallization significantly influences the process of mixed hydrates formation. The use of a thermodynamic flash shows that slow crystallization is necessary to satisfy the thermodynamic equilibrium, and thus increase storage capacity, and optimize hydrate processes
Ammar, Mohamed Naceur. "Modélisation d'opérations unitaires et méthodes numériques de calcul d'équilibre liquide-vapeur." ENMP, 1986. http://www.theses.fr/1986ENMP0002.
Full textLe, Quang-Du. "Investigation de la cristallisation hors-équilibre des clathrates hydrates de gaz mixtes : une étude expérimentale comparée à la modélisation thermodynamique avec et sans calculs flash." Thesis, Lyon, 2016. http://www.theses.fr/2016LYSEM002/document.
Full textThe scientific goal of this thesis is based on the acquisition of experimental data and the modeling of the composition of clathrates gas hydrate. The domains of application concern the gas separation and storage, water purification, and energy storage using change phase materials (PCMs).Our research team has recently demonstrated that the composition of gas hydrates was sensitive to the crystallization conditions, and that the phenomenon of formation was out of thermodynamic equilibrium. During this thesis, we have investigated several types of crystallization, which are based on the same initial states. The goal is to point out the differences between the initial solution composition and the final solution composition, and to establish a link between the final state and the crystallization rate.Depending on the rate of crystallization (slow or fast), the acquisition time of experimental data lasted from a few days to several weeks. The experimental tests were performed inside a stirred batch reactor (autoclave, 2.44 or 2.36 L) cooled with a double jacket. Real-time measurements of the composition of the gas and the liquid phases have been performed, in order to calculate the composition of the hydrate phase using mass balance calculations. Depending on the crystallization mode, we have identified several variations of the composition of the hydrate phase and final hydrate volume.We have established a successful thermodynamic model, which indicates the composition of the hydrate phase and hydrate volume in thermodynamic equilibrium state using a gas mixture which had never been used before in the literature. So this thermodynamic model has required an extremely slow experimental test. These tests were also long in order to be sure of the thermodynamic equilibrium state.We are currently establishing a kinetics model in order to model the deviations from the reference point of equilibrium of our experimental tests which were carried out at a high crystallization rate
Books on the topic "Equilibrium thermodynamic calculations"
1940-, Sandler Stanley I., ed. Models for thermodynamic and phase equilibria calculations. New York: Dekker, 1994.
Find full textGupta, Roop N. Calculations and curve fits of thermodynamic and transport properties for equilibrium air to 30000 K. Hampton, Va: Langley Research Center, 1991.
Find full textGordon, Sanford. Computer program for calculation of complex chemical equilibrium compositions and applications. [Washington, D.C.]: National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Program, 1994.
Find full textGordon, Sanford. Computer program for calculation of complex chemical equilibrium compositions and applications. [Cleveland, Ohio]: National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Program, 1996.
Find full textGordon, Sanford. Computer program for calculation of complex chemical equilibrium compositions and applications. Washington, D.C: NASA, 1994.
Find full textCalculations and curve fits of thermodynamic and transport properties for equilibrium air to 30 000 K. Washington, D.C: National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Program, 1991.
Find full textN, Gupta Roop, and United States. National Aeronautics and Space Administration. Scientific and Technical Information Program., eds. Calculations and curve fits of thermodynamic and transport properties for equilibrium air to 30 000 K. [Washington, D.C.]: National Aeronautics and Space Administration, Scientific and Technical Information Program, 1991.
Find full textCurrier, Robert Patrick. A statistical mechanical group contribution method for calculating thermodynamic properties of fluids. 1987.
Find full textElectrical Installation Calculations: For Compliance with BS 7671. Blackwell Science Inc, 1998.
Find full textAllen, Michael P., and Dominic J. Tildesley. How to analyse the results. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0008.
Full textBook chapters on the topic "Equilibrium thermodynamic calculations"
Chen, Long-Qing. "Thermodynamic Calculations of Materials Processes." In Thermodynamic Equilibrium and Stability of Materials, 175–239. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-13-8691-6_8.
Full textStateva, Roumiana P., and Georgi St Cholakov. "Challenges in the Modeling of Thermodynamic Properties and Phase Equilibrium Calculations for Biofuels Process Design." In Process Systems Engineering for Biofuels Development, 85–120. Chichester, UK: John Wiley & Sons, Ltd, 2020. http://dx.doi.org/10.1002/9781119582694.ch4.
Full textBharti, Anand, Debashis Kundu, Dharamashi Rabari, and Tamal Banerjee. "COSMO-SAC: A Predictive Model for Calculating Thermodynamic Properties on a-priori Basis." In Phase Equilibria in Ionic Liquid Facilitated Liquid–Liquid Extractions, 53–90. Boca Raton, FL : CRC Press, Taylor & Francis Group, [2017]: CRC Press, 2017. http://dx.doi.org/10.1201/9781315367163-3.
Full textRiyahi Malayeri, Kamrooz, Patrik Ölund, and Ulf Sjöblom. "Thermodynamic Calculations Versus Instrumental Analysis of Slag-Steel Equilibria in an ASEA–SKF Ladle Furnace." In Bearing Steel Technologies: 10th Volume, Advances in Steel Technologies for Rolling Bearings, 1–11. 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959: ASTM International, 2014. http://dx.doi.org/10.1520/stp158020140025.
Full text"Chapter 11 | Chemical Equilibrium Calculations." In The ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation - Chetah® Version 11.0, 77–84. 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959: ASTM International, 2020. http://dx.doi.org/10.1520/ds51hol20200011.
Full textBokstein, Boris S., Mikhail I. Mendelev, and David J. Srolovitz. "Basic laws of thermodynamics." In Thermodynamics and Kinetics in Materials Science. Oxford University Press, 2005. http://dx.doi.org/10.1093/oso/9780198528036.003.0003.
Full textCOTTERMAN, R. L., and J. M. PRAUSNITZ. "CONTINUOUS THERMODYNAMICS FOR PHASE-EQUILIBRIUM CALCULATIONS IN CHEMICAL PROCESS DESIGN." In Kinetic and Thermodynamic Lumping of Multicomponent Mixtures, 229–75. Elsevier, 1991. http://dx.doi.org/10.1016/b978-0-444-89032-0.50015-3.
Full textDoraiswamy, L. K. "Rates and Equilibria in Organic Reactions : The Thermodynamic and Extrathermodynamic Approaches." In Organic Synthesis Engineering. Oxford University Press, 2001. http://dx.doi.org/10.1093/oso/9780195096897.003.0007.
Full textGaganis, Vassilis. "Perturbation Theory and Phase Behavior Calculations Using Equation of State Models." In Perturbation Theory [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.93736.
Full textSchlijper, A. G., and A. R. D. van Bergen. "A FREE ENERGY CRITERION FOR THE SELECTION OF PSEUDOCOMPONENTS FOR VAPOUR/LIQUID EQUILIBRIUM CALCULATIONS." In Kinetic and Thermodynamic Lumping of Multicomponent Mixtures, 293–305. Elsevier, 1991. http://dx.doi.org/10.1016/b978-0-444-89032-0.50017-7.
Full textConference papers on the topic "Equilibrium thermodynamic calculations"
Hurley, C. D., M. Whiteman, and C. W. Wilson. "The Calculation of Thermodynamic Non Equilibrium Combustion Product Compositions." In ASME 1999 International Gas Turbine and Aeroengine Congress and Exhibition. American Society of Mechanical Engineers, 1999. http://dx.doi.org/10.1115/99-gt-275.
Full textZimmer, A. T., and P. Biswas. "336. Thermodynamic Equilibrium Calculations as an Occupational Assessment Tool: Welding Alloy Examples." In AIHce 1998. AIHA, 1999. http://dx.doi.org/10.3320/1.2762736.
Full textZhao, 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.
Full textHosokawa, Yoshifumi. "Models for chloride ion bindings in hardened cement paste using thermodynamic equilibrium calculations." In 2nd International RILEM Symposium on Advances in Concrete through Science and Engineering. RILEM Publications, 2006. http://dx.doi.org/10.1617/2351580028.025.
Full textPaolini, Christopher P., and Subrata Bhattacharjee. "The IGE Model: An Extension of the Ideal Gas Model to Include Chemical Composition as Part of the Equilibrium State." In ASME 2010 International Mechanical Engineering Congress and Exposition. ASMEDC, 2010. http://dx.doi.org/10.1115/imece2010-40762.
Full textDepraz, Se´bastien, Philippe Rivie`re, Marie-Yvonne Perrin, and Anouar Soufiani. "Band Models for Radiative Transfer in Non-LTE Diatomic Molecules of CO2-N2 Plasmas." In 2010 14th International Heat Transfer Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ihtc14-22301.
Full textKermani, Mohammad J., and Andrew G. Gerber. "Thermodynamic and Aerodynamic Loss Evaluation of Supersonic Nucleating Steam With Shocks." In ASME 2002 Joint U.S.-European Fluids Engineering Division Conference. ASMEDC, 2002. http://dx.doi.org/10.1115/fedsm2002-31087.
Full textKorotkikh, A., and I. Sorokin. "EFFECT OF BORON ON THE COMBUSTION CHARACTERISTICS OF METALLIZED HIGH-ENERGY MATERIALS." In 9TH INTERNATIONAL SYMPOSIUM ON NONEQUILIBRIUM PROCESSES, PLASMA, COMBUSTION, AND ATMOSPHERIC PHENOMENA. TORUS PRESS, 2020. http://dx.doi.org/10.30826/nepcap9a-31.
Full textWu, Bei, and Hui Zhang. "Vapor Transport Controlled Process Models for AlN Bulk Sublimation Growth." In ASME 2004 Heat Transfer/Fluids Engineering Summer Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/ht-fed2004-56564.
Full textKallner, Per, Anders Nordin, and Rainer Backman. "Fate of Ash Forming Elements in Gas Turbine Combustion of Pulverized Wood: Chemical Equilibrium Model Calculations." In ASME 1996 Turbo Asia Conference. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/96-ta-025.
Full textReports on the topic "Equilibrium thermodynamic calculations"
Kotlar, Anthony J. The Proper Interpretation of the Internal Energy of Formation Used in Thermodynamic Equilibrium Calculations. Fort Belvoir, VA: Defense Technical Information Center, July 1992. http://dx.doi.org/10.21236/ada252369.
Full textCrowley, David, Yitzhak Hadar, and Yona Chen. Rhizosphere Ecology of Plant-Beneficial Microorganisms. United States Department of Agriculture, February 2000. http://dx.doi.org/10.32747/2000.7695843.bard.
Full textTrowbridge, L. D., and J. M. Leitnaker. SOLGAS refined: A computerized thermodynamic equilibrium calculation tool. Office of Scientific and Technical Information (OSTI), November 1993. http://dx.doi.org/10.2172/10137601.
Full textTerah, E. I. Practical classes in general chemistry for students of specialties «General Medicine», «Pediatrics», «Dentistry». SIB-Expertise, April 2022. http://dx.doi.org/10.12731/er0556.13042022.
Full textTrowbridge, L. D., and J. M. Leitnaker. A spreadsheet-coupled SOLGAS: A computerized thermodynamic equilibrium calculation tool. Revision 1. Office of Scientific and Technical Information (OSTI), July 1995. http://dx.doi.org/10.2172/106516.
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