Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile

被引：0
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作者：
Pinzon, Reinhardt [1 ,2 ,3 ]
机构：
[1] Univ Tecnol Panama UTP, Ctr Invest Hidraul & Hidrotecn CIHH, POB 0819-07289, Panama City, Panama
[2] SENACYT, Sistema Nacl Invest SNI, POB 0816-02852, Panama City, Panama
[3] Ctr Estudios Multidisciplinarios Ingn Ciencias &, POB 0819-07289, El Dorado, Panama
来源：
ATOMS | 2021年 / 9卷 / 03期
关键词：
constrained molecular dynamics simulation; mean force potentials; acetonitrile; ions pair; association-dissociation process; NA+-NA+; SOLVATION; CL; ASSOCIATION; WATER; DIFFRACTION; HYDRATION; METHANOL; CHLORIDE; ENERGY;
D O I：
10.3390/atoms9030057
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
Molecular dynamic simulations of Li+, and Br- ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li+-Br-, Li+-Li+, and Br--Br- were evaluated using constrained molecular dynamics (CMD) simulations, to determine the solvent contribution to the total force acting on the solute and estimate the liquid arrangements according to the potential of mean force (PMF) values. The PMF of friction kernels and the passage across the Li+-Br- barrier was studied using the Grote-Hynes theory. The union-separation development happens in the polarization confining system.
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页数：22
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