Ab initio molecular dynamics simulation of LiBr dissociation in water

摘要

The study of the thermodynamics and structural properties of ions in water by computer simulation techniques has made valuable contributions to the overall understanding of the physics and chemistry of ionic solutions.In recent years,several molecular dynamics (MD) simulations have revealed details of the dynamics of solvated alkali and halide ions [1].Substantial advances have been made in the simulation of ionic solutes using ab initio MD [2].The simulations employed the Car-Parrinello calculation scheme [3] to represent the evolution of the electronic structure of the ions.The Car-Parrinello dynamics of the electronic structure in a plane wave basis is so computationally expensive that it limits the simulations to times of the order of a few picoseconds.