Solvation shell dynamics of Na+ and Cl | Zendy

Ekadashi Pradhan | Zendy; B. L. Tembe | Zendy

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Solvation shell dynamics of Na+ and Cl

Author(s) -

Ekadashi Pradhan,

B. L. Tembe

Publication year - 2010

Publication title -

procedia computer science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.334

H-Index - 76

ISSN - 1877-0509

DOI - 10.1016/j.procs.2010.04.130

Subject(s) - solvation , solvation shell , mole fraction , molecular dynamics , solvent , ion , molecule , thermal diffusivity , thermodynamics , physics , chemistry , materials science , computational chemistry , organic chemistry , quantum mechanics

We have investigated the solvation shell dynamics of Na+ and Cl− ion pairs in water - DMSO mixtures of three compositions with xDMSO (mole fraction of DMSO) = 0.21, 0.35 and 0.48. Dynamical ion pair trajectories in these compositions are studied to analyze the diffusional behaviour of the solvent molecules in the primary and secondary solvation shells as well as the bulk solvent. As expected, the diffusivity of the primary solvation shells is smaller than the bulk. The insertion of solvent molecules in the region between the ion pairs during the ion pair separation process is analyzed from the classical ion pair molecular dynamics trajectories in these compositions of water DMSO mixtures

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