2015/08/12 by Radek Erban · 18 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Physics and Astronomy · #Block Copolymer Self-Assembly #Brownian dynamics #Brownian motion #Coupling (piping) #Domain (mathematical analysis) #Dynamics (music) #Electrostatics and Colloid Interactions #Ion #Molecular dynamics #Spectroscopy and Quantum Chemical Studies #Stochastic differential equation #physics.comp-ph #q-bio.SC
paper · pdf · open access · doi:10.1098/rspa.2015.0556
published in Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences 472(2186), 20150556 (Royal Society) · Submitted to Proceedings of the Royal Society A
arxiv created 2015/08/12 · openalex publication_date 2016/02/01 · arxiv updated 2016/04/27 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
) 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.