Proceedings. Mathematical, physical, and engineering sciences
Molecular dynamics (MD) simulations of ions (K<sup>+</sup>, Na<sup>+</sup>, Ca<sup>2+</sup> and Cl<sup>-</sup>) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.
Submitted to ORA: