Potassium bromide, KBr/epsilon: New Force Field

作者：Fuentes Azcatl Raul^*; Barbosa Marcia C

来源：Physica A: Statistical Mechanics and Its Applications , 2018, 491: 480-489.

DOI：10.1016/j.physa.2017.09.081

• KBr
• Monovalent ions
• Dielectric constant

We propose a new force field for the Potassium Bromide, the KBr/epsilon. The crystal density and structure, as well as, the density, the viscosity and the dielectric constant of the solution in water were computed and compared with the experiments and other atomistic models. Next, the transferability of the KBr/epsilon and of the NaCl/epsilon models is verified by creating the KCl/epsilon and the NaBr/epsilon models. The strategy was to employ the same parameters obtained for the NaCl/epsilon and for the KBr/epsilon force fields for the building up of the KCl/epsilon and the NaBr/epsilon models.

• 出版日期2018-2-1