Molecular dynamics simulation of 1-1`-spirobipirrolidinium tetrafluoroborate solutions in acetonitrile
Abstract
The results of molecular dynamics simulation on highly concentrated solutions of 1-1`-spiropyrrolidinium tetrafluoroborate (SBPBF4) in acetonitrile at a temperature 298.15 K in NVT ensemble using author's software package MDNAES are presented. 6-site potential field model of acetonitrile and rigid full-atom force field models of BF4- anion and SBP+ cation were used for simulation. It is established that an existence of maximum on concentration dependences of conductivity is determined by the significant growth of ion clusterization in corresponding solutions.
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