THE STRUCTURE AND PHASE-EQUILIBRIA OF SALT-WATER SOLUTION AT SUPERCRITICAL CONDITIONS

被引：7

作者：

CUI, ST

HARRIS, JG

机构：

[1] MIT,DEPT CHEM ENGN,CAMBRIDGE,MA 02139

[2] UNIV TENNESSEE,DEPT CHEM ENGN,KNOXVILLE,TN 37996

来源：

INTERNATIONAL JOURNAL OF THERMOPHYSICS | 1995年 / 16卷 / 02期

关键词：

CHEMICAL POTENTIAL; POTENTIAL OF MEAN FORCE; SODIUM CHLORIDE; SOLUBILITY; SUPERCRITICAL WATER;

D O I：

10.1007/BF01441915

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

We study the thermodynamic properties of the supercritical water and dilute aqueous salt solutions using molecular dynamics simulation. The sodium and chloride ions are found to show strong pairing at conditions corresponding to those of supercritical water oxidation. We also present the first prediction of the solubility of sodium chloride in supercritical water obtained directly from intermolecular interactions using molecular simulations.

引用

页码：493 / 502

页数：10

共 19 条

[1] RATTLE - A VELOCITY VERSION OF THE SHAKE ALGORITHM FOR MOLECULAR-DYNAMICS CALCULATIONS [J].