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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane
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Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane

机译：基于丙酮和己烷扩散的有效片段潜在的分子动力学研究

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摘要

To facilitate more reliable descriptions of transport properties in liquids, molecular dynamics (MD) simulations are performed based on the effective fragment potential (EFP) method derived from first-principles quantum mechanics (in contrast to MD based upon empirically fitted potentials). The EFP method describes molecular interactions in terms of Coulomb, polarization/induction, dispersion, exchange-repulsion, and charge-transfer interactions. The EFP MD simulations described in this paper, performed on hexane and acetone, are able to track the mean-square displacement of molecules for sufficient time to reliably extract translational diffusion coefficients. The results reported here are in reasonable agreement with experiment.
机译：为了更可靠地描述液体中的输运性质，分子动力学（MD）模拟基于有效碎片势（EFP）方法，该方法源自第一原理量子力学（与基于经验拟合势的MD相比）。EFP方法用库仑、极化/感应、色散、交换排斥和电荷转移相互作用来描述分子间的相互作用。本文描述的EFP MD模拟在己烷和丙酮上进行，能够在足够长的时间内跟踪分子的均方位移，从而可靠地提取平动扩散系数。本文报道的结果与实验相符。

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