沃尔夫法的改进及其在汽液平衡分子模拟中的评估。
Modification of the Wolf Method and Evaluation for Molecular Simulation of Vapor-Liquid Equilibria.
机构信息
Institute of Thermodynamics and Thermal Process Engineering , University of Stuttgart , Pfaffenwaldring 9 , 70569 Stuttgart , Germany.
出版信息
J Chem Theory Comput. 2018 Apr 10;14(4):2198-2206. doi: 10.1021/acs.jctc.7b01190. Epub 2018 Mar 8.
A modification of the Wolf method [ Wolf et al. J. Chem. Phys. 1999 , 110 , 8254 - 8282 ], a spherically truncated pairwise summation to evaluate electrostatic interactions efficiently, is proposed. This method achieves better results for the energy, and the approach is used for determining phase equilibria in the grand canonical ensemble. To assess optimal parameters for the Wolf summation we propose a simple iterative approach using the Ewald summation as a reference. We show that phase equilibrium properties for pure components as well as mixtures can be calculated accurately using the Wolf summation. Our study considers molecular fluids with partial charges but without net charge.
我们提出了一种改进的 Wolf 方法[Wolf 等人，J. Chem. Phys. 1999, 110, 8254-8282]，该方法采用球截短的对和方法来有效地评估静电相互作用。这种方法在能量方面取得了更好的结果，并且该方法用于确定巨正则系综中的相平衡。为了评估 Wolf 求和的最佳参数，我们提出了一种简单的迭代方法，使用 Ewald 求和作为参考。我们表明，使用 Wolf 求和可以准确地计算纯组分和混合物的相平衡性质。我们的研究考虑了具有部分电荷但没有净电荷的分子流体。
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