Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model
Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model
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DOI：
10.3866/pku.whxb20110811
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发表时间：
2011-08
影响因子：
10.9
通讯作者：
Xu Pei-jun;Tang Yuan-yuan;Z. Jing;Zhang Zhi-Bo;W. Kun;Shao Ying;Shen Hu-Jun;Mao Ying-chen
中科院分区：
文献类型：
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作者：
Xu Pei-jun;Tang Yuan-yuan;Z. Jing;Zhang Zhi-Bo;W. Kun;Shao Ying;Shen Hu-Jun;Mao Ying-chen
为了获得 Gay-Berne (GB) 参数，我们基于玻尔兹曼分布对四个参考配置进行了蒙特卡罗采样。与全原子模型中的范德华势进行比较后，我们获得了 GB 参数。此外，通过用 Gaussian 03 量子化学计算获得的电势对电荷、偶极子和四极子进行拟合，我们获得了电多极子电势 (EMP) 参数。然后，利用 GB-EMP 参数，我们基于粗粒度 (CG) 模型对 CHCl3 和四氢呋喃 (THF) 进行分子动力学模拟 (MDS)。与全原子模型相比，CG模型可以在整体上再现模拟结果，但在一些细节上模拟存在一些偏差。原因是我们在这项工作中只考虑了一个交互站点。因此，对于更复杂的分子，有必要考虑相互作用位点的位置。此外，MDS 还在粗粒度模型的框架内考虑了多站点情况。
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.