Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
J Phys Chem B. 2021 Dec 9;125(48):13069-13076. doi: 10.1021/acs.jpcb.1c08383. Epub 2021 Nov 22.
We describe here simulations of aqueous salt solutions that are performed using an explicit charge transfer force field. The emphasis of the discussion is on the calculation of a dynamical property of the solutions: self-diffusion of water. While force fields that are based on pairwise additive potentials or on potentials with explicit inclusion of polarization or with scaled charges can provide at best a qualitative agreement with experiments, force fields with explicit inclusion of charge transfer can produce quantitative agreement with experiment for NaCl and KCl solutions. We argue that a force field with explicit charge transfer contains new physics absent in the previously used force fields described in recent reviews of molecular simulations of aqueous electrolytes.
我们在这里描述了使用显式电荷转移力场进行的水溶液盐溶液的模拟。讨论的重点是溶液动力学性质的计算：水的自扩散。虽然基于对力场加和或显式包含极化或比例电荷的势的力场最多只能定性地与实验相符，但显式包含电荷转移的力场可以定量地与 NaCl 和 KCl 溶液的实验相符。我们认为，显式电荷转移的力场包含了以前用于水电解质分子模拟的综述中描述的力场中所没有的新物理。
