An improvement of truncation method by a novel reaction field: Accurate computation for estimating methanol liquid-vapor interfacial systems
An improvement of truncation method by a novel reaction field: Accurate computation for estimating methanol liquid-vapor interfacial systems
复制标题
新型反应场对截断法的改进：甲醇液-汽界面系统精确计算
DOI：
10.1016/j.commatsci.2014.11.019
复制
发表时间：
2015
影响因子：
3.3
通讯作者：
Kazuaki Z. Takahashi
中科院分区：
文献类型：
--
作者：
今村宰，小泉賢人，秋濱一弘;山崎博司;Kazuaki Z. Takahashi
采用分子动力学（MD）方法对甲醇液-气界面体系进行了模拟，以评估新型反应场和其他传统截断方法的准确性。并与Ewald和的结果进行了比较。新的反应场实现了估计的表面厚度和电势分布的精度提高。此外，这两个值与埃瓦尔德总和的结果几乎相同。我们的结论是，新的反应场方法提供了一个先进的准确性，在确定极性分子的液-气界面性质。
Molecular dynamics (MD) simulations of the methanol liquid–vapor interfacial systems were carried out for assessing the accuracy of a novel reaction field and other conventional truncation methods. The results were compared with that of a Ewald sum. The novel reaction field achieved improved accuracy for estimating the surface thickness and electric potential profile. Furthermore, these two values were almost the same as the results from the Ewald sum. We conclude that the novel reaction field method provides an advanced accuracy in determining the liquid–vapor interfacial properties of polar molecules.