Journal articles on the topic 'Equilibrium thermodynamic calculations'
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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 textFateen, Seif-Eddeen K., and Adrian Bonilla-Petriciolet. "On the Effectiveness of Nature-Inspired Metaheuristic Algorithms for Performing Phase Equilibrium Thermodynamic Calculations." Scientific World Journal 2014 (2014): 1–12. http://dx.doi.org/10.1155/2014/374510.
Full textRodríguez, R., R. Florido, J. M. Gil, J. G. Rubiano, P. Martel, and E. Mínguez. "RAPCAL code: A flexible package to compute radiative properties for optically thin and thick low and high-Z plasmas in a wide range of density and temperature." Laser and Particle Beams 26, no. 3 (July 22, 2008): 433–48. http://dx.doi.org/10.1017/s026303460800044x.
Full textBobyr, S. V. "Non-equilibrium thermodynamics model for calculating diffusion fluxes under phase transformations in alloy steels." Proceedings of the National Academy of Sciences of Belarus, Physical-Technical Series 66, no. 1 (April 2, 2021): 28–36. http://dx.doi.org/10.29235/1561-8358-2021-66-1-28-36.
Full textPaolini, Christopher P., and Subrata Bhattacharjee. "IGE Model: An Extension of the Ideal Gas Model to Include Chemical Composition as Part of the Equilibrium State." Journal of Thermodynamics 2012 (March 5, 2012): 1–18. http://dx.doi.org/10.1155/2012/870631.
Full textLuo, Taiming, and A. Yu Chirkov. "Calculation of thermodynamic properties of mixtures in two-phase equilibrium." Journal of Physics: Conference Series 2039, no. 1 (October 1, 2021): 012016. http://dx.doi.org/10.1088/1742-6596/2039/1/012016.
Full textPelton, A. D. "Thermodynamic modeling and phase equilibrium calculations in nuclear materials." Pure and Applied Chemistry 69, no. 11 (January 1, 1997): 2245–52. http://dx.doi.org/10.1351/pac199769112245.
Full textAbdellah, Z. Nait, Redoune Chegroune, Mourad Keddam, B. Bouarour, L. Haddour, and A. Elias. "The Phase Stability in the Fe-B Binary System: Comparison between the Interstitial and Substitutional Models." Defect and Diffusion Forum 322 (March 2012): 1–9. http://dx.doi.org/10.4028/www.scientific.net/ddf.322.1.
Full textBudzhak, Ya S., and T. Wacławski. "On the Question of the Problems of Statistical Calculations of the Conducting Crystals Thermodynamic and Kinetic Properties." Фізика і хімія твердого тіла 20, no. 4 (December 15, 2019): 345–53. http://dx.doi.org/10.15330/pcss.20.4.345-353.
Full textBUCHOWIECKI, MARCIN. "TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O + HCl ⇌ OH + Cl REACTION." Journal of Theoretical and Computational Chemistry 12, no. 04 (June 2013): 1350026. http://dx.doi.org/10.1142/s0219633613500260.
Full textXU, W. W., X. Y. SONG, and Z. X. ZHANG. "MULTIPHASE EQUILIBRIUM, PHASE STABILITY AND PHASE TRANSFORMATION IN NANOCRYSTALLINE ALLOY SYSTEMS." Nano 07, no. 02 (April 2012): 1250012. http://dx.doi.org/10.1142/s1793292012500129.
Full textTurkevych, V. Z., Yu Yu Rumiantseva, I. О. Hnatenko, I. O. Hladkyi, and Yu I. Sadova. "Thermodynamic Calculation of Fe–N and Fe–Ga Melting Diagrams at Pressures from 0.1 MPa to 7 GPa." Uspehi Fiziki Metallov 22, no. 4 (December 2021): 531–38. http://dx.doi.org/10.15407/ufm.22.04.531.
Full textHosseini, Mostafa, and Amir H. Mohammadi. "A Gibbs free energy minimization based model for liquid–liquid equilibrium calculation of a system containing oil, brine, and surfactant." Oil & Gas Science and Technology – Revue d’IFP Energies nouvelles 75 (2020): 17. http://dx.doi.org/10.2516/ogst/2020012.
Full textHussain, B., and M. Ahsan. "A Numerical Comparison of Soave Redlich Kwong and Peng-Robinson Equations of State for Predicting Hydrocarbons’ Thermodynamic Properties." Engineering, Technology & Applied Science Research 8, no. 1 (February 20, 2018): 2422–26. http://dx.doi.org/10.48084/etasr.1644.
Full textBelov, G. V. "Development of Tools for Thermodynamic Calculation of Rocket Engine Characteristics using the Julia Programming Language." Herald of the Bauman Moscow State Technical University. Series Mechanical Engineering, no. 4 (139) (December 2021): 80–93. http://dx.doi.org/10.18698/0236-3941-2021-4-80-93.
Full textLiu, Jing-yong, Limao Huang, Shuiyu Sun, and Wuming Xie. "Thermodynamic Equilibrium Calculations on Cd Transformation during Sewage Sludge Incineration." Water Environment Research 88, no. 6 (June 1, 2016): 548–56. http://dx.doi.org/10.2175/106143016x14504669768895.
Full textEspósito, Rogério O., Marcelo Castier, and Frederico W. Tavares. "Calculations of thermodynamic equilibrium in systems subject to gravitational fields." Chemical Engineering Science 55, no. 17 (September 2000): 3495–504. http://dx.doi.org/10.1016/s0009-2509(00)00010-5.
Full textJoubert, Jean-Marc, Wisline St-Fleur, Julia Sarthou, Antonin Steckmeyer, and Benjamin Fournier. "Equilibrium characterization and thermodynamic calculations on highly alloyed refractory steels." Calphad 46 (September 2014): 55–61. http://dx.doi.org/10.1016/j.calphad.2014.02.002.
Full textJin-Qiao, Pang, Wu Ze-Qing, Yan Jun, and Han Guo-Xing. "Theoretical Calculations of Opacity for Non-Local-Thermodynamic-Equilibrium Plasmas." Chinese Physics Letters 21, no. 10 (October 2004): 2005–7. http://dx.doi.org/10.1088/0256-307x/21/10/039.
Full textBelyanchikov, L. N. "Thermodynamic calculations for solid alloys produced under equilibrium, quasi-equilibrium, and nonequilibrium solidification conditions." Russian Metallurgy (Metally) 2007, no. 8 (December 2007): 682–87. http://dx.doi.org/10.1134/s0036029507080095.
Full textKlancnik, G., Steiner Petrovic, and J. Medved. "Thermodynamic calculation of phase equilibria in stainless steels." Journal of Mining and Metallurgy, Section B: Metallurgy 48, no. 3 (2012): 383–90. http://dx.doi.org/10.2298/jmmb121119048k.
Full textKHOKHA, Yurii, Myroslava YAKOVENKO, Oleksandr LYUBCHAK, and Dmytro BRYK. "Equilibrium temperatures of hydrocarbon gas formation in sedimentary strata of the Western oil and gas region of Ukraine (according to thermodynamic modelling)." Geology and Geochemistry of Combustible Minerals 4, no. 181 (December 27, 2019): 66–77. http://dx.doi.org/10.15407/ggcm2019.04.066.
Full textYang, W., Feng Liu, and Gen Cang Yang. "Description of Recalescence in Bulk Undercooled Alloys." Advanced Materials Research 97-101 (March 2010): 995–98. http://dx.doi.org/10.4028/www.scientific.net/amr.97-101.995.
Full textVoigt, W., V. Brendler, K. Marsh, R. Rarey, H. Wanner, M. Gaune-Escard, P. Cloke, Th Vercouter, E. Bastrakov, and S. Hagemann. "Quality assurance in thermodynamic databases for performance assessment studies in waste disposal." Pure and Applied Chemistry 79, no. 5 (January 1, 2007): 883–94. http://dx.doi.org/10.1351/pac200779050883.
Full textGapsys, Vytautas, Laura Pérez-Benito, Matteo Aldeghi, Daniel Seeliger, Herman van Vlijmen, Gary Tresadern, and Bert L. de Groot. "Large scale relative protein ligand binding affinities using non-equilibrium alchemy." Chemical Science 11, no. 4 (2020): 1140–52. http://dx.doi.org/10.1039/c9sc03754c.
Full textTertyshna, Olena, Konstantin Zamikula, Oleg Tertyshny, Olena Zinchenko, and Petro Topilnytskyi. "Phase Equilibrium of Petroleum Dispersion Systems in Terms of Thermodynamics and Kinetics." Chemistry & Chemical Technology 15, no. 1 (February 15, 2021): 132–41. http://dx.doi.org/10.23939/chcht15.01.132.
Full textOnderka, B., A. Dębski, and W. Gąsior. "Thermodynamic Assessment Of The Bi-In-Zn System." Archives of Metallurgy and Materials 60, no. 2 (June 1, 2015): 567–75. http://dx.doi.org/10.1515/amm-2015-0175.
Full textSalgansky, E. A., D. N. Podlesniy, M. V. Tsvetkov, and A. Yu Zaichenko. "Thermodynamically Equilibrium Compositions of the Products Formed During the Filtration Combustion of the Metal-Containing Mixtures." Eurasian Chemico-Technological Journal 22, no. 4 (December 30, 2020): 263. http://dx.doi.org/10.18321/ectj998.
Full textChen, Chien Chon, Chih Yuan Chen, Hsi Wen Yang, Yang Kuao Kuo, and Jin Shyong Lin. "Phase Equilibrium in Carbothermal Reduction Al2O3 → AlN Studied by Thermodynamic Calculations." Atlas Journal of Materials Science 1, no. 2 (June 14, 2017): 30–37. http://dx.doi.org/10.5147/ajms.v1i2.120.
Full textLei, Xuan-Wei, Rong-Bo Yang, Jia-Jun Ding, Xue-Hui Zhang, Chao-Bin Lai, and Tong-Xiang Liang. "Solubility Products and Equilibrium Equations of Carbonitrides in Steels: Thermodynamic Calculations." Metallurgical and Materials Transactions A 52, no. 6 (April 2, 2021): 2173–84. http://dx.doi.org/10.1007/s11661-021-06184-x.
Full textWu, Zeqing, Jinqiao Pang, and Jun Yan. "Opacity calculations for high-Z plasma in non-local thermodynamic equilibrium." Journal of Quantitative Spectroscopy and Radiative Transfer 102, no. 3 (December 2006): 402–8. http://dx.doi.org/10.1016/j.jqsrt.2006.02.022.
Full textContreras, M. L., J. M. Arostegui, and L. Armesto. "Arsenic interactions during co-combustion processes based on thermodynamic equilibrium calculations." Fuel 88, no. 3 (March 2009): 539–46. http://dx.doi.org/10.1016/j.fuel.2008.09.028.
Full textLABIDI, M., H. MERADJI, S. GHEMID, S. LABIDI, and F. EL HAJ HASSAN. "STRUCTURAL, ELECTRONIC, OPTICAL AND THERMODYNAMIC PROPERTIES OF PbS, PbSe AND THEIR TERNARY ALLOY PbS1-xSex." Modern Physics Letters B 25, no. 07 (March 20, 2011): 473–86. http://dx.doi.org/10.1142/s0217984911025729.
Full textNajafloo, Azam, and Hossein Sakhaeinia. "Modeling the solubility of carbon dioxide in the MDEA + AEEA aqueous solution using the SAFT-HR equation of state and extended UNIQUAC model." Main Group Chemistry 21, no. 1 (April 8, 2022): 1–17. http://dx.doi.org/10.3233/mgc-210061.
Full textHack, Klaus. "Computational thermodynamics: A mature scientific tool for industry and academia." Pure and Applied Chemistry 83, no. 5 (April 4, 2011): 1031–44. http://dx.doi.org/10.1351/pac-con-10-12-06.
Full textFountoukis, C., A. Nenes, A. Sullivan, R. Weber, T. VanReken, M. Fischer, E. Matías, M. Moya, D. Farmer, and R. C. Cohen. "Thermodynamic characterization of Mexico City aerosol during MILAGRO 2006." Atmospheric Chemistry and Physics Discussions 7, no. 3 (June 28, 2007): 9203–33. http://dx.doi.org/10.5194/acpd-7-9203-2007.
Full textMikhailov, S., R. Brovko, S. Mushinskii, and M. Sulman. "N-Methyl-D-Glucoseimine Synthesis Reaction Thermodynamic Properties Calculation." Bulletin of Science and Practice 6, no. 11 (November 15, 2020): 40–46. http://dx.doi.org/10.33619/2414-2948/60/04.
Full textDahl, Amy L., John Sanseverino, and Jean-François Gaillard. "Bacterial bioreporter detects mercury in the presence of excess EDTA." Environmental Chemistry 8, no. 6 (2011): 552. http://dx.doi.org/10.1071/en11043.
Full textBrinzei, Mihaela, Amalia Stefaniu, Olga Iulian, and Oana Ciocirlan. "Density Functional Theory (DFT) and Thermodynamics Calculations of Amino Acids with Polar Uncharged Side Chains." Chemistry Proceedings 3, no. 1 (November 14, 2020): 56. http://dx.doi.org/10.3390/ecsoc-24-08420.
Full textMarkström, Andreas, Susanne Norgren, Karin Frisk, Bo Jansson, and Thérèse Sterneland. "Experimental and thermodynamic evaluation of the Co–Cr–C system." International Journal of Materials Research 97, no. 9 (September 1, 2006): 1243–50. http://dx.doi.org/10.1515/ijmr-2006-0197.
Full textYehia, Heba, Sarah Westarp, Viola Röhrs, Felix Kaspar, Robert T. Giessmann, Hendrik F. T. Klare, Katharina Paulick, Peter Neubauer, Jens Kurreck, and Anke Wagner. "Efficient Biocatalytic Synthesis of Dihalogenated Purine Nucleoside Analogues Applying Thermodynamic Calculations." Molecules 25, no. 4 (February 19, 2020): 934. http://dx.doi.org/10.3390/molecules25040934.
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