Computer simulation study of the dynamic cross-correlations in liquids

Abstract

Molecular dynamics calculations of molten salts and soft-sphere binary liquid mixtures have been performed. The self-and cross-correlations of the atomic velocities and displacements are studied from the corresponding time-correlation functions and diffusion coefficients. The effects of both the direct and hydrodynamic interactions on the dynamic cross-correlations as well as their dependence on the reference frame are discussed. The time cross-correlation functions resulting from stochastic simulations by the generalized Langevin dynamics method are also considered.

Diffusive transport properties in monovalent and divalent metal-ion halide melts:A computer simulation study

“…11 One of the reasons for the increasing interest on the distinct properties in multicomponent liquids may be that, unlike other transport properties, they can be related to the interactions between pairs of particles of both the same and different species. 10,11 An important complication for the interpretation of distinct properties lies in the fact that, in principle, they are defined ͑or measured͒ with respect to some specific reference frame R and their values are markedly dependent on the choice of R. 12,13 The mass-fixed ͑also called barycentric͒ and the number-fixed reference frames are commonly used in theoretical treatments. Results from ordinary MD simulations, at constant energy and moment, correspond to the mass-fixed reference frame.…”

“…Velocity correlation functions play a fundamental role in statistical mechanics and both self-and distinctdiffusion coefficients may be obtained from experiment. 11,12 Self-properties provide information on the motions of single atoms whereas distinct properties supply a measure of the coupling between the velocities of different particles. Distinct diffusion coefficients have been proposed to probe the ion-ion interaction models in electrolyte solutions.…”

“…Almost all diffusion measurements are carried out in the volumefixed frame. 11,12 We performed a preliminary MD study of the distinct properties in molten salts.…”

On the influence of molecular structure on the conductivity of electrolyte solutions - sodium nitrate in water

“…It has been shown, that the Nernst-Einstein equation (1) is a good approximation for 43006-5 the conductivity of some systems [28][29][30]. The correct conductivity formula is given by [20] …”

Study on the thermodynamics of bovine serum albumin aqueous solutions: experiments, modeling and molecular simulations.

“…As it has been shown elsewhere (HERTZ, 1977;PADRÓ;TRULLÀS;SESÉ, 1991;HARRIS, 2010), whithin Green-Kubo framework, this ∆ is related to the cross terms in the integral of the velocity correlation functions. This result implies that the system which has provided the ideal line is not an ideal system in terms of full ionic dissociation.…”