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Instantaneous Normal Mode Analysis of a Series of Model Molten Salts
Author(s) -
Li Hualin,
Kobrak Mark N.
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100727
Subject(s) - molecular dynamics , ionic bonding , formalism (music) , chemical physics , ion , chemistry , rotational dynamics , computational chemistry , molten salt , rotation around a fixed axis , charge (physics) , molecule , physics , classical mechanics , inorganic chemistry , organic chemistry , quantum mechanics , musical , art , visual arts
A combination of analytical theory and molecular dynamics simulation was previously used to investigate how the dynamics of a fused salt are affected by the distributions of mass and charge in its component ions. These studies are now extended by using instantaneous normal mode analysis to explore how changes in ionic structure affect translational and rotational dynamics at different frequencies. The results indicate that the details of the charge distribution are important in coupling translational and rotational motion in ionic liquids. The observations are broadly consistent with the predictions of the charge lever moment formalism, and provide insight on the nature of dynamics in fused salts.