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分子动力学模拟在化工中的应用进展 被引量:7

Progress of Molecular Dynamic Simulation in Chemical Engineering
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摘要 介绍了分子动力学模拟的发展过程。分析了分子动力学模拟在界面行为、传质行为、超临界流体等方面的应用情况。着重介绍了分子动力学模拟在水表面性质,油水界面行为,吸附、萃取过程及超临界水、CO2研究等方面的应用。为分子动力学模拟的应用提供参考。 Development process of molecular dynamic (MD) simulation is summarized.Processes of MD simulation in interlace,mass transfer and supercritical conditions are reviewed.The applications of MD simulation in water interface,oil/water interphase,adsorption,extraction and supercritical water and carbon dioxide are emphasized.
出处 《重庆理工大学学报(自然科学)》 CAS 2013年第10期59-65,共7页 Journal of Chongqing University of Technology:Natural Science
基金 武夷学院青年基金资助项目(xq201101)
关键词 分子动力学模拟 计算化学 化学工程 molecular dynamic simulation computational chemistry chemical engineering
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  • 1Alder B J, Wainwright T E. Phase transition for a hard sphere system [ J ]. J Chem Phys, 1957,27 : 1208 - 1209.
  • 2Lees A W,Edwards S E. The computer study of transport process under extreme conditions [ J ]. J Phys C, 1975, C5 : 1921 - 1929.
  • 3Gillan M J. The calculation of thermal conductivities by perturbed molecular dynamics simulation [ J ]. J Phys C, 1983,15:869 - 878.
  • 4Andersen H C. Molecular dynamics simulations at con- stant pressure and/or temperature [ J ]. J chem. Phys, 1980,72:2384 - 2393.
  • 5Berendsen H J C. Molecular dynamics with coupling to an external bath [ J ]. J chem. Phys, 1984,81:3684 - 3690.
  • 6Nos6 S. A unified formulation of the constant temperature molecular dynamics methods [ J ]. J Chem Phys. , 1984, 81:5 -11.
  • 7Hoover W G. Canonical dynamics:Equilibrium phase- space distributions [ J]. Phys Rev A, 1985, 31:1695 - 1697.
  • 8Bussi G, Donadio D, Parrinello M. Canonical sampling through velocity rescaling [ J ]. J Chem Phys, 2007, 126:014101.
  • 9Car R,Parrinello M. Unified Approach for Molecular Dy- namics and Density-Functional Theory [ J ]. Phys Rev Lett, 1985,55:2471 - 2474.
  • 10Cagin T,Pettitt B M. Molecular Dynamics with a Variable Number of Molecules [ J ]. Mol Phys, 1991,72 : 169 - 175.

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