A New Perspective on the Coarse-grained Dynamics of Fluids

TitleA New Perspective on the Coarse-grained Dynamics of Fluids
Publication TypeJournal Article
Year of Publication2004
AuthorsAyton, GS, Tepper, HL, Mirijanian, DT, Voth, GA
JournalJ Chem Phys
KeywordsChemical *Models, Colloids/*chemistry Computer Simulation Microfluidics/*methods *Models, Mechanical, Molecular Models, Statistical Molecular Conformation Motion Nanostructures/*chemistry Phase Transition Stress

A computational methodology is presented that is designed to model, at a coarse-grained level, the mesoscale dynamics of fluids and potentially other forms of soft matter. Within a molecular dynamics simulation, "ghost" particles of a specific size, corresponding to the fundamental length-scale of coarse-graining, are used as micro-probes designed to respond to local mesoscale fluid flows and stress gradients. A subsequent coarse-grained model is then developed that incorporates both the coarse-grained mesoscale dynamics and isothermal compressibility of the original microscopic system. The method is applied to water and methanol. A contrast with dissipative particle dynamics (DPD) is also presented.