Hens Remco, Vlugt Thijs J H
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.
J Chem Eng Data. 2018 Apr 12;63(4):1096-1102. doi: 10.1021/acs.jced.7b00839. Epub 2017 Dec 13.
The applicability of the Wolf method for calculating electrostatic interactions is verified for simulating vapor-liquid equilibria of hydrogen sulfide, methanol, and carbon dioxide. Densities, chemical potentials, and critical properties are obtained with Monte Carlo simulations using the Continuous Fractional Component version of the Gibbs Ensemble. Saturated vapor pressures are obtained from NPT simulations. Excellent agreement is found between simulation results and data from literature (simulations using the Ewald summation). It is also shown how to choose the optimal parameters for the Wolf method. Even though the Wolf method requires a large simulation box in the gas phase, due to the lack of screening of electrostatics, one can consider the Wolf method as a suitable alternative to the Ewald summation in VLE calculations.
验证了用于计算静电相互作用的沃尔夫方法在模拟硫化氢、甲醇和二氧化碳气液平衡方面的适用性。使用吉布斯系综的连续分数组分版本通过蒙特卡罗模拟获得密度、化学势和临界性质。从NPT模拟中获得饱和蒸气压。模拟结果与文献数据（使用埃瓦尔德求和的模拟）之间发现了极好的一致性。还展示了如何为沃尔夫方法选择最佳参数。尽管由于缺乏静电屏蔽，沃尔夫方法在气相中需要一个大的模拟盒，但在气液平衡计算中，可以将沃尔夫方法视为埃瓦尔德求和的合适替代方法。
