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Molecular Modeling and Simulation of Aqueous Electrolyte Systems. Final Report for Period 11/1/2001-10/31/2002

机译：水电解质体系的分子模拟与模拟。第11/1 / 2001-10 / 31/2002期的最后报告

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Our proposal focused on the following research areas: (1) Development of intermolecular potentials for water and aqueous solutions; (2) Molecular-based study of polymorphic phase transitions and growth of nanocrystalline aggregates in hydrothermal solutions; (3) Molecular simulation of ion-pairing in high-temperature high-pressure electrolyte solutions; and (4) SAFT equation of state modeling of supercritical aqueous solutions - (a) Solubility of alkanes in supercritical water, and (b) Ion speciation in ambient and supercritical aqueous solutions We have made progress in all four areas, details of which are described in the paper. Before doing so, however, we reflect on some of the significant changes impacting the research program during the past year.

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作者
Cummings, P. T.; McCabe, C.;
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年度 2002
页码 1-9
总页数 9
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Electrolytes ; Molecular dynamics ; Alkanes ; Aqueous solutions ; Research programs ; Simulation ; Solubility ; Water;

机译：电解质;分子动力学;烷烃;水溶液;研究计划;模拟;溶解度;水;

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Molecular Modeling and Simulation of Aqueous Electrolyte Systems. Final Report for Period 11/1/2001-10/31/2002

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