Abstract
SynopsisThe 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 finite-size cluster systems to condensed phase.
Highlights
- Toward the hydrophobic state transition by the appropriate vibration of substrate J
The first step to achieve it to adopt a bottomup approach starting from the study of small to medium size clusters, where valuable information has been acquired by IR experimental studies and ab initio computations
Vtot = Vwinnter + Vwintra + Vii−ntTeTr M, where Vwinnter corresponds to MB-pol, TTM4, TTM3 and TTM2 water models, and Vwintra the PS water monomer PES
Summary
- Toward the hydrophobic state transition by the appropriate vibration of substrate J. To cite this article: Raúl Rodríguez-Segundo et al 2017 J. - Modeling the water-halide ion interactions D J Arismendi-Arrieta, R Prosmiti and F Paesani
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