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.

中文翻译：

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Wolf方法的修改和汽液平衡分子模拟的评估

Wolf方法的一种改进[Wolf等。J.化学。物理 1999年，110，8254-8282]，球形截短成对求和有效评估静电相互作用，提出了。该方法在能量上取得了更好的结果，并且该方法用于确定大正则集合中的相位平衡。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，使用沃尔夫求和可以精确计算纯组分以及混合物的相平衡性质。我们的研究考虑带部分电荷但没有净电荷的分子流体。