Development of transferable water-halide potentials

30th International Conference on Photonic, Electronic, and Atomic Collisions

Rodriguez-Segundo, Raul^1 ; Arismendi-Arrieta, Daniel J.^1 ; Prosmiti, Rita^1

Institute of Fundamental Physics (IFF-CSIC), Serrano 123, MADRID

28006, Spain^1

关键词: Aqueous environment;    Cluster systems;    Condensed phase;    Ion-water interactions;    Water models;    Water networks;    Water potential;    Water-water interactions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/875/11/102023/pdf
DOI  :  10.1088/1742-6596/875/11/102023

来源: IOP

【 摘 要 】

The behavior of ions in aqueous environment is of fundamental interest in physics and chemistry. A topic of research is focused on the modeling of the ion-ion, ion-water, and water-water interactions. So far, the water-water interactions has been widely studied what has lead to a variety of water potential models of increasing complexity. However, how ions change the water network is an open debate in the literature. Thus, the development of a generalized representation for the ion-water interactions coupled to available reliable water models provide a rational route to follow for studying ion-hydrates from finitesize cluster systems to condensed phase.