Rashid, Md Al Mamunur Acter, Thamina Uddin, Nizam 2024-01-19T08:01:38Z 2024-01-19T08:01:38Z 2023-10-29 2024-01 0378-3812 https://pubs.kist.re.kr/handle/201004/112984 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. English Elsevier BV Li+-Li+ and Na+-Li+ ion pairs in aqueous solution Article 10.1016/j.fluid.2023.113957 1 Fluid Phase Equilibria, v.576 Fluid Phase Equilibria 576 N scie scopus 001079823000001 2-s2.0-85171443452 Thermodynamics Chemistry, Physical Engineering, Chemical Thermodynamics Chemistry Engineering Article MOLECULAR-DYNAMICS PROTON-TRANSFER QM/EFP-MD ENERGY WATER ASSOCIATIONS SOLVATION HYDRONIUM HYDROXIDE K+ Like ion pair Mix ion pair One-water bridging QM/EFP-MD