Vatamanu Jenel, Borodin Oleg, Bedrov Dmitry
Department of Materials Science and Engineering, University of Utah , 122 South Central Campus Dr., Salt Lake City, Utah 84112, United States.
Electrochemistry Branch, Sensors and Electron Devices Directorate, Army Research Laboratory , 2800 Powder Mill Rd., Adelphi, Maryland 20783, United States.
J Chem Theory Comput. 2018 Feb 13;14(2):768-783. doi: 10.1021/acs.jctc.7b01043. Epub 2018 Jan 31.
The range-dependent screening of the charge-charge, charge-induced dipole, and induced dipole-induced dipole interactions was examined for a variety of liquids modeled using polarizable force fields. A cutoff-based method for calculation of the electrostatic interactions in molecular dynamics (MD) is presented as an alternative to Ewald-type summation for simulations of the disordered materials modeled using many-body polarizable force fields with permanent charges and induced point dipoles. The proposed approach was tested on bulk water, room-temperature ionic liquids, and solutions of ions in polar solvents. The smooth, short-range, and atom-type independent screening functions for interactions between the charges and induced dipoles were obtained using the force matching approach. An excellent agreement for both the magnitude and directionality of forces, structural and dynamic properties, was found in MD simulations utilizing the developed screening functions, compared to those with Ewald summation. While similar in shape and range, the charge-charge screening functions were somewhat dependent on the material chemistry. On the other hand, the charge-induced dipole and induced dipole-induced dipole screening functions were found to be nearly universal for the tested materials.
针对使用可极化力场建模的多种液体，研究了电荷-电荷、电荷诱导偶极和诱导偶极-诱导偶极相互作用的距离依赖性筛选。提出了一种基于截断的分子动力学（MD）中静电相互作用计算方法，作为Ewald型求和的替代方法，用于模拟使用具有永久电荷和诱导点偶极的多体可极化力场建模的无序材料。所提出的方法在体相水、室温离子液体以及离子在极性溶剂中的溶液上进行了测试。使用力匹配方法获得了电荷与诱导偶极之间相互作用的平滑、短程且与原子类型无关的筛选函数。与使用Ewald求和的MD模拟相比，在利用所开发的筛选函数的MD模拟中，发现力的大小和方向性、结构和动力学性质都有很好的一致性。虽然电荷-电荷筛选函数在形状和范围上相似，但在某种程度上依赖于材料化学。另一方面，发现电荷诱导偶极和诱导偶极-诱导偶极筛选函数对于测试材料几乎是通用的。
