Transport properties of room-temperature ionic liquids from classical molecular dynamics
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Predicting microstructure evolution of metals under irradiation requires an in depth understanding of the production and properties of point defects and their clusters. Although, analytical descriptions based on the production bias model have recently been ...
The transport properties of an ionic model for liquid silica [1] at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according to Angell's c ...
A series of 'dual-functionalised' ionic liquids, comprising imidazolium cations with various functionalities and the nitrile functionalised anion CH3H(BF3)CH2CN have been prepared; some exhibit very low viscosities-a highly valuable property in many a ...
We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electr ...
An introduction to the Car-Parrinello (CP) method is given from the point of view of classical molecular dynamics. Here, a formulation is described that uses Vanderbilt's ultrasoft pseudopotentials, which yield generalized Kohn-Sham equations containing ov ...
The structure and properties of vacancy loops (VIs) and stacking-fault tetrahedra (SFTs) in copper have been studied by computer simulation using a long-range pair interatomic potential (LRPP), obtained from the generalized pseudopotential theory, and a ma ...
Density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations describe the time evolution of molecular systems without resorting to a predefined potential energy surface. CPMD and hybrid molecular mechanics/CPMD schemes have re ...
