Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models.
作者： Hao Jiang , Ioannis G. Economou , Athanassios Z. Panagiotopoulos
关键词: Thermodynamics 、 Dispersion (water waves) 、 Chemistry 、 Monte Carlo method 、 Phase (matter) 、 Water model 、 Canonical ensemble 、 Hydrogen bond 、 Solubility 、 Combining rules
摘要: Phase equilibria of water/CO2 and water/n-alkane mixtures over a range temperatures pressures were obtained from Monte Carlo simulations in the Gibbs ensemble. Three sets Drude-type polarizable models for water, namely BK3, GCP, HBP models, combined with Gaussian charge CO2 (PGC) model to represent mixture. The water describes hydrogen bonds between explicitly. All underestimate solubility if standard combining rules are used dispersion interactions CO2. With parameters optimized phase compositions, BK3 GCP able however, composition CO2-rich is systematically underestimated. Accurate representation compositions both water- phases cannot be achieved even after optimizing cross interaction parameters. By contrast, accurate pha...
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sci-hub.se 参考文章(65)
Ioannis Tsivintzelis, Georgios M. Kontogeorgis, Modelling phase equilibria for acid gas mixtures using the CPA equation of state. Part V: Multicomponent mixtures containing CO2 and alcohols Journal of Supercritical Fluids. ,vol. 104, pp. 29- 39 ,(2015) , 10.1016/J.SUPFLU.2015.05.015
Dezső Boda, Douglas Henderson, The effects of deviations from Lorentz–Berthelot rules on the properties of a simple mixture Molecular Physics. ,vol. 106, pp. 2367- 2370 ,(2008) , 10.1080/00268970802471137
Zhenhao Duan, Nancy Møller, John H Weare, An equation of state for the CH4-CO2-H2O system: I. Pure systems from 0 to 1000°C and 0 to 8000 bar Geochimica et Cosmochimica Acta. ,vol. 56, pp. 2605- 2617 ,(1992) , 10.1016/0016-7037(92)90347-L
H. Kamberaj, R. J. Low, M. P. Neal, Time reversible and symplectic integrators for molecular dynamics simulations of rigid molecules Journal of Chemical Physics. ,vol. 122, pp. 224114- 224114 ,(2005) , 10.1063/1.1906216
Jeffrey R. Errington, Athanassios Z. Panagiotopoulos, A Fixed Point Charge Model for Water Optimized to the Vapor−Liquid Coexistence Properties Journal of Physical Chemistry B. ,vol. 102, pp. 7470- 7475 ,(1998) , 10.1021/JP982068V
Othonas A. Moultos, Gustavo A. Orozco, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, Ioannis G. Economou, Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2 Molecular Physics. ,vol. 113, pp. 2805- 2814 ,(2015) , 10.1080/00268976.2015.1023224
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, Michael L. Klein, Comparison of simple potential functions for simulating liquid water The Journal of Chemical Physics. ,vol. 79, pp. 926- 935 ,(1983) , 10.1063/1.445869
Deepti Ballal, Pradeep Venkataraman, Wael A. Fouad, Kenneth R. Cox, Walter G. Chapman, Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions Journal of Chemical Physics. ,vol. 141, pp. 064905- ,(2014) , 10.1063/1.4892341
Christopher W. Meyer, Allan H. Harvey, Dew-point Measurements For Water In Compressed Carbon Dioxide Aiche Journal. ,vol. 61, pp. 2913- 2925 ,(2015) , 10.1002/AIC.14818
Georgios C. Boulougouris, Jeffrey R. Errington, Ioannis G. Economou, Athanassios Z. Panagiotopoulos, Doros N. Theodorou, Molecular Simulation of Phase Equilibria for Water−n-Butane and Water−n-Hexane Mixtures Journal of Physical Chemistry B. ,vol. 104, pp. 4958- 4963 ,(2000) , 10.1021/JP994063J