Autori: Patachia S., Croitoru C., Friedrich C.
Editorial: WSEAS, RECENT ADVANCES IN MATHEMATICAL AND COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING (MACMESE'08) PART II, p.477-480, 2008.
Ionic liquids are a class of “green” organic solvents with a large plead of applications. The complex interactions that occur between the molecules of ionic liquids define their behaviour in different situations. In this work, some aspects regarding the behaviour of 1-Butyl-3-methylimidazolium Tetrafluoroborate ionic liquid have been simulated with specialized software and correlated with existent experimental data, in order to better understand the complexity of the ionic liquid-water system and to define future applications.
Cuvinte cheie: ionic liquid, interactions, molecular dynamics, energy minimization, force field, MM2