MOLECULAR SIMULATION OF PHASE EQUILIBRIA FOR COMPLEX FLUIDS

Athanassios Z. Panagiotopoulos

关键词: ALGORITHMS;    FORECASTING;    INTERACTION RANGE;    SIMULATION;    SURFACTANTS;    THERMODYNAMICS Molecular Simulation;    ionic systems;    Monte Carlo;    polymeric systems;    phase transitions;   

DOI  :  10.2172/963731
RP-ID  :  DOE/ER/15121-1
PID  :  OSTI ID: 963731
Others  :  TRN: US1001094

学科分类：物理（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

The general area of this project was the development and application of novel molecular simulation methods for prediction of thermodynamic and structural properties of complex polymeric, surfactant and ionic fluids. Over this project period, we have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong or long-range interactions in these systems and have generated data for well-defined mod-els that can be used to test theories and compare to experimental data. Overall, 42 archival papers and many invited and contributed presentations and lectures have been based on work supported by this project. 6 PhD, 1 M.S. and 2 postdoctoral students have been associated with this work, as listed in the body of the report.