Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (08): 1839-1846.doi: 10.3866/PKU.WHXB20110811

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model

XU Pei-Jun1, TANG Yuan-Yuan1,2, ZHANG Jing1, ZHANG Zhi-Bo1, WANG Kun1, SHAO Ying3, SHEN Hu-Jun2, MAO Ying-Chen1   

  1. 1. School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China;
    2. Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning Province, P. R. China;
    3. Department of Physics, Dalian Maritime University, Dalian 116026, Liaoning Province, P. R. China
  • Received:2011-02-28 Revised:2011-05-09 Published:2011-07-19
  • Contact: SHEN Hu-Jun, MAO Ying-Chen E-mail:myc@lnnu.edu.cn; hshen@dicp.ac.cn
  • Supported by:

    The project was supported by the Fundamental Research Funds for the Central Universities, China (2009QN069).

Abstract:

To obtain Gay-Berne (GB) parameters, we carried out Monte Carlo sampling of four reference configurations based on the Boltzmann distribution. After comparing with the van der Waals potential within the all-atom model we obtained the GB parameters. Also by fitting the charge, dipole, and quadrupole with the electric potential obtained from quantum chemical computations with Gaussian 03 we obtained the electric multipole potential (EMP) parameters. With the GB-EMP parameters we then carried out molecular dynamics simulations (MDS) for CHCl3 and tetrahydrofuran (THF) based on the coarse- grained (CG) model. Compared with the all-atom model, the CG model can reproduce the simulation results on the whole, but there are some deviations in the simulations in some details. The reason is that we only take one interaction site into account in this work. Therefore, for more complicated molecules it is necessary to take the placement of the interaction sites into account. Additionally, the multi-sites situation is also considered in the MDS within the frame of the coarse-grained model.

Key words: Coarse-grained model, Gay-Berne potential, Electric multipole potential, Radial distribution function, Molecular dynamics simulation

MSC2000: 

  • O645