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- W2892560850 endingPage "122" @default.
- W2892560850 startingPage "95" @default.
- W2892560850 abstract "Room temperature ionic liquids are solvents comprised of molecular cations and anions. The negligible vapor pressure of these solvents coupled with the ability to design an ionic liquid by forming different combinations of cations and anions has been the main drivers for the attention they are receiving in academia and industry alike. Given the large number of possible ionic liquids, molecular simulation and computational chemistry-based methods have been applied to calculate electronic, thermophysical, and phase-equilibria properties of ionic liquids. In this chapter, our focus is on the ab initio molecular dynamics simulations to demonstrate ionic liquid phenomena that are difficult to capture with force field-based approaches by providing several examples." @default.
- W2892560850 created "2018-10-05" @default.
- W2892560850 creator A5004059379 @default.
- W2892560850 date "2018-01-01" @default.
- W2892560850 modified "2023-09-25" @default.
- W2892560850 title "Ab Initio Molecular Dynamics Simulations of Ionic Liquids" @default.
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