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Cover Image, Volume 38, Issue 30
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25078
Subject(s) - computer science , cover (algebra) , ionic bonding , ionic liquid , ion , chemistry , physics , quantum mechanics , engineering , mechanical engineering , biochemistry , catalysis
A self‐consistent scheme combining the MD and DFT is employed to determine the effective charge of ionic liquid. DFT calculations are performed over snapshot configurations of MD simulations to obtain partial charges, which are used in turn for subsequent MD. This procedure is iteratively performed until the self‐consistency is achieved. On page 2559 (DOI: 10.1002/jcc.24880 ) Ryosuke Ishizuka and Nobuyuki Matubayasi use this MD/DFT self‐consistent scheme to account for the charge transfer between cation and anion in the force field for ionic liquid, leading to better description of energetics and dynamics compared to the original force field that instead employs the atomic partial charges computed in vacuum.