期刊
FLUID PHASE EQUILIBRIA
卷 576, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.fluid.2023.113957
关键词
Like ion pair; Mix ion pair; One-water bridging; QM/EFP-MD
The behavior of ion pairs Li+-Li+ and Na+-Li+ in aqueous solution was investigated using high level ab initio calculation and quantum mechanical effective fragment potential molecular dynamics (QM/EFP MD). It was found that like ion pairs Li+-Li+ are more likely to be observed than mix ion pairs Na+-Li+ in the solution.
Like ion pair Li+-Li+ and mix ion pair Na+-Li+ in aqueous solution were investigated by high level ab initio calculation and quantum mechanical effective fragment potential molecular dynamics (QM/EFP MD). Our QM/ EFP-MD predicts that like ion pair Li+-Li+ are more likely to be observed than mix ion pair Na+-Li+ in the solution. In a particular, the formation of Li+-Li+ is less than that of Na+-Na+, and the formation of Na+-Li+ is even worse. The local structural analysis indicates that three-water bridging structure is dominating in Li+-Li+ion pair in the solution whereas the Na+-Li+ ion pair mostly bound to one water molecule. Both the MD and QM study suggests that one water bridging structure is very unstable.
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