Affiliation:
1. School of Basic Sciences, Indian Institute of Technology, Bhubaneswar 751013, India
Abstract
The solvation structure and dynamics of alkali metal (Li+, Na+, K+, Rb+, Cs+) and halide (F-, Cl-, Br-, I-) ions in liquid N -methylacetamide (NMA) are calculated at two different temperatures T = 313 K and 453 K, by using classical molecular dynamics simulations. We have also considered [Formula: see text] and some larger cations such as I +, Me 4 N +, and Et4N+ in this study to investigate the size dependence solvation structure and dynamics of ions in liquid NMA. With the increase of ion size, the self-diffusion coefficients of cations are found to increase and the maximum is observed at Me4N+ , whereas for halide ions the increase of diffusion coefficient with ion size continues up to I- and no maximum is observed. However, the relative increase of the diffusion coefficients of larger ion compared to those of Li+ and F+ are found to be significantly higher at low temperature. Results are very good in agreement with experimental observation.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
19 articles.
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