The dielectric properties of LiOH aqueous solution under external electromagnetic fields by molecular dynamics simulation

摘要

Molecular dynamics simulation of LiOH aqueous solution has been performed both in the absence and presence of the external electromagnetic (E/M) fields (2.45 GHz). The simulated dielectric constant results from the fluctuation method (693) and electric field method (70.12) are in quantitative agreement with the experiment result (64.5). The radial distribution function and coordination structure of Li+ and OH- ions of LiOH aqueous solution change significantly with the intensity of the external E/M fields in the range of 0 and 3 x 10(9) V/m. At the high E/M fields (3 x 10(9) V/m), the interactions of the Li+ and OH- ions with water in first hydration shell are weakening due to the acceleration rotational effect of ions driven by the external E/M fields. The rearrangement and interactions of water molecules around Li+ and OH- ions in hydration shell may be affected by the external E/M fields applied. (C) 2016 Elsevier B.V. All rights reserved.