Molecular Modeling of Solid Fluid Phase Behavior

[摘要] This report gives a summary of the achievements under DOE contract No. DOE/ER/14150 during the period September 1, 1990 to December 31, 2007. This project was concerned with the molecular modeling of solid-fluid equilibrium. The focus was on understanding how solid-fluid and solid-solid phase behavior are related to molecular structure, and the research program made a seminal contribution in this area. The project led to 34 journal articles, including a comprehensive review article published in Advances in Chemical Physics. The DOE funding supported the work of 5 Ph.D. students, 2 M.S. students and 5 postdoctoral researchers.

[发布日期] 2007-12-20

[学科分类] 工程和技术（综合）

[关键词] CHEMICAL PHYSICS;MOLECULAR STRUCTURE;RESEARCH PROGRAMS;SIMULATION Molecular modeling;computer simulation;solids;solid-fluid equilibrium;phase equilibrium