Molecular Modeling of Solid Fluid Phase Behavior

Peter A. Monson

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

DOI  :  10.2172/937081
RP-ID  :  DOE/ER/14150–16
PID  :  OSTI ID: 937081
Others  :  TRN: US201006%%472

学科分类：工程和技术（综合）

美国|英语

来源: SciTech Connect

【 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.