Local Depolarization in Hydrophobic and Hydrophilic Ionic Liquids/Water Mixtures: Car-Parrinello and Classical Molecular Dynamics Simulation

Room-temperature ionic liquids (RTILs) are salts in liquid phase [۱]. The advent of the Car-Parrinello (CP) method in ۱۹۸۵ enabled one to use a quantum mechanical description of the electronic degrees of freedom combined with a classical phase space trajectory involving a fictitious electronic mass parameter [۲]. Several ab initio molecular dynamics (AIMD) studies of pure IL can be found in the literature but the number of AIMD studies of IL/Water mixture is limited [۳]. Seeking some details of mechanism and the extent of water miscibility of ILs with different nature we performed CPMD and Classical MD simulation calculations for pure bulk ILs and binary ILs/Water systems including hydrophobic [C۴mim][PF۶] and hydrophilic [C۴mim][BF۴] ILs.

کلیدواژه ها:

CPMD ، Hydrophobic and hydrophilic ionic liquids ، Partial charges ، Electrostatic screening