COMPUTER-SIMULATION OF VAPOR-LIQUID-EQUILIBRIUM IN MIXED-SOLVENT ELECTROLYTE-SOLUTIONS

被引：16

作者：

STRAUCH, HJ

CUMMINGS, PT

机构：

[1] Univ of Virginia, Charlottesville, United States

来源：

FLUID PHASE EQUILIBRIA | 1993年 / 83卷 / pt 2期

关键词：

MONTE-CARLO SIMULATION; VAPOR-LIQUID EQUILIBRIUM; ALCOHOL WATER SALT MIXTURES; SALT EFFECT;

D O I：

10.1016/0378-3812(93)87024-U

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

We review Gibbs ensemble Monte Carlo simulations of vapor-liquid equilibrium in pure water, water/NaCl, water/methanol and water/methanol/NaCl mixtures. The intermolecular potentials used were taken directly from the published literature. The Ewald sum method with tinfoil boundary conditions was used to take into account long range forces.

引用

页码：213 / 222

页数：10

共 17 条

[1]

Berendsen HJC, 1981, INTERMOLECULAR FORCE, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658-1_21]

[2] ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS-SOLUTIONS OF LI+, NA+, F-, AND CL- IONS [J].

CHANDRASEKHAR, J ;

SPELLMEYER, DC ;

JORGENSEN, WL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (04) :903-910

[3]

DELEEUW SW, 1983, P ROY SOC LOND A MAT, V388, P177, DOI 10.1098/rspa.1983.0077

[4] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS 2. EQUIVALENCE OF BOUNDARY-CONDITIONS [J].

DELEEUW, SW ;

PERRAM, JW ;

SMITH, ER .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :57-66

[5] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].

DELEEUW, SW ;

PERRAM, JW ;

SMITH, ER .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :27-56

[6] PHASE-EQUILIBRIA FOR FLUID MIXTURES FROM MONTE-CARLO SIMULATION [J].

DEPABLO, JJ ;

PRAUSNITZ, JM .

FLUID PHASE EQUILIBRIA, 1989, 53 :177-189

[7] MOLECULAR SIMULATION OF WATER ALONG THE LIQUID VAPOR COEXISTENCE CURVE FROM 25-DEGREES-C TO THE CRITICAL-POINT [J].

DEPABLO, JJ ;

PRAUSNITZ, JM ;

STRAUCH, HJ ;

CUMMINGS, PT .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (10) :7355-7359

[8] IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I. HUGGINS-MAYER + PAULING FORMS [J].

FUMI, FG ;

TOSI, MP .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1964, 25 (01) :31-&

[9]

Gmehling J., 1977, VAPOR LIQUID EQUILIB

[10] PAIR INTERACTIONS AND HYDROGEN-BOND NETWORKS IN MODELS OF LIQUID METHANOL [J].

HAUGHNEY, M ;

FERRARIO, M ;

MCDONALD, IR .

MOLECULAR PHYSICS, 1986, 58 (04) :849-853

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