Physical properties at the base for the development of an all-atom force field for ethylene glycol.
Physical properties at the base for the development of an all-atom force field for ethylene glycol.
复制标题
乙二醇全原子力场开发基础的物理特性。
DOI：
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发表时间：
2011
影响因子：
3.3
通讯作者：
M. Cordeiro
中科院分区：
文献类型：
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作者：
Borys Szefczyk;M. Cordeiro
乙二醇是最简单的二醇，是一种流行的溶剂、防冻剂、冷却剂和聚合物生产中的前体。在分子建模中，它是一种用于开发复杂系统（如糖）潜力的模型化合物。尽管文献中存在许多乙二醇的力场，但只有少数力场被设计用于再现乙二醇及其混合物的宏观性质，而更多的注意力集中在液体的微观结构上。那些能精确再现这些性质的势，也应用了非标准的模糊因子，因此与任何流行的力场都不完全相容。在本文中，我们提出了一个新的潜在的乙二醇，基于OPLS全原子力场和完全兼容，以及流行的模型水。这种潜力是经过仔细验证的广泛的物理特性实验测量和发表在文献中。这些性质包括密度、膨胀系数、压缩性、蒸发焓、表面张力、自扩散系数和粘度。因此，这里提出的势不仅可以用于模拟纯乙二醇，而且可以用于模拟与水、有机溶剂、离子液体、相界面等的混合物。
Ethylene glycol, the simplest of the diols, is a popular solvent, an antifreeze agent, a coolant, and a precursor in polymer production. In molecular modeling it is a model compound used to develop potentials for complex systems, like sugars. Despite the fact that many force fields for ethylene glycol exist in the literature, only few of them have been designed to reproduce the macroscopic properties of glycol and its mixtures, and rather more attention has been paid to the microscopic structure of the liquid. Those potentials that reproduce the properties accurately, apply also nonstandard fudge factors, therefore are not fully compatible with any popular force field. In this paper, we present a new potential for ethylene glycol, based on the OPLS all-atom force field and fully compatible with it, as well as with popular models for water. This potential is carefully validated against a broad range of physical properties measured experimentally and published in the literature. These properties include the density, expansion coefficient, compressibility, enthalpy of vaporization, surface tension, self-diffusion coefficient, and viscosity. Therefore, the potential presented here may be used in simulations of not only pure glycol but also mixtures with water, organic solvents, ionic liquids, phase interfaces, etc.