锌酸盐
氢氧化钾
粘度
电解质
水溶液
电化学
离子
化学
氢氧化物
材料科学
无机化学
热力学
物理
物理化学
复合材料
锌
电极
有机化学
作者
Amalie L. Frischknecht,Mark J. Stevens
标识
DOI:10.1021/acs.jpcb.3c08302
摘要
Motivated by increasing interest in electrochemical devices that include highly alkaline electrolytes, we investigated two force fields for potassium hydroxide (KOH) at high concentrations in water. The "FNB" model uses the SPC/E water model, while the "FHM" model uses the TIP4P/2005 water model. We also developed parameters to describe zincate ions in these solutions. The density and viscosity of KOH using the FHM model are in better agreement with experiment than the values from the FNB model. Comparing the properties of the zincate solutions to the available experimental data, we find that both force fields agree reasonably well, although the FHM parameters give a better prediction of the viscosity. The developed force field parameters can be used in future simulations of zincate/KOH solutions in combination with other species of interest.
科研通智能强力驱动
Strongly Powered by AbleSci AI