Ripani Giorgio, Flachmüller Alexander, Peter Christine, Palleschi Antonio
Department of Chemical Science and Technologies, University of Rome "Tor Vergata", Via della Ricerca Scientifica, Rome 00133, Italy.
Theoretical Chemistry, University of Konstanz, Konstanz 78547, Baden-Württemberg, Germany.
ACS Omega. 2020 Nov 25;5(48):31055-31059. doi: 10.1021/acsomega.0c04071. eCollection 2020 Dec 8.
For reproducing the behavior of water molecules adsorbed on gold surfaces in terms of density of both bulk and interfacial water and in terms of structuring of water on top of gold atoms, the implementation of a multibody potential is necessary, thus the Stillinger-Weber potential was tested. The goal is using a single nonbonded potential for coarse-grained models, without the usage of explicit charges. In order to modify the angular part of the Stillinger-Weber potential from a single cosine to a piecewise function accounting for multiple equilibrium angles, employed for Au-Au-Au and Au-Au-water triplets, it is necessary to create a version of the simulation package LAMMPS that supports the assignment of multiple favored angles. This novel approach is able to reproduce the data obtained using quantum mechanical calculations and density profiles of both bulk and adsorbed water molecules obtained using classical polarizable force fields.
为了根据体相水和界面水的密度以及金原子表面水的结构来重现吸附在金表面的水分子的行为，有必要实现一种多体势，因此对斯蒂林格 - 韦伯势进行了测试。目标是为粗粒度模型使用单一的非键合势，而不使用显式电荷。为了将斯蒂林格 - 韦伯势的角度部分从单一余弦函数修改为考虑多个平衡角的分段函数，该分段函数用于金 - 金 - 金和金 - 金 - 水三元组，有必要创建一个支持分配多个有利角度的LAMMPS模拟包版本。这种新方法能够重现使用量子力学计算获得的数据以及使用经典可极化力场获得的体相和吸附水分子的密度分布。
