Dynamic Simulations of Water at Constant Chemical Potential

Ji-J, Cagin-T and Pettitt-BM
JOURNAL OF CHEMICAL PHYSICS, 96 1333-1342 (1992)


The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system to a chemical potential reservoir of particles via an ansatz Lagrangian. Equilibrium properties such as structure and thermodynamics, as well as dynamic properties such as time correlations and diffusion constants, in open systems at a constant chemical potential, are preserved with this method. The average number of molecules converges in a reasonable amount of computational effort and provides a way to estimate the chemical potential of a given model force field.