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Development of transferable water-halide potentials

AuthorsRodríguez-Segundo, R.; Arismendi-Arrieta, D.J. CSIC ORCID; Prosmiti, Rita CSIC ORCID
Issue Date2017
PublisherInstitute of Physics Publishing
CitationAmerican Journal of Physics 875: 102023 (2017)
AbstractThe 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.
Description1 pag., 1 fig. -- Open Access funded by Creative Commons Atribution Licence 3.0
Publisher version (URL)
Identifiersdoi: 10.1088/1742-6596/875/11/102023
issn: 1943-2909
Appears in Collections:(CFMAC-IFF) Artículos

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