A new perspective on the coarse-grained dynamics of fluids.
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.
Ayton
Gary S
GS
Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah 84112-0850, USA.
Tepper
Harald L
HL
Mirijanian
Dina T
DT
Voth
Gregory A
GA
D003102:Colloids / Q000737:chemistry*; D003198:Computer Simulation; D044085:Microfluidics / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D009038:Motion; D049329:Nanostructures / Q000737:chemistry*; D044367:Phase Transition; D013314:Stress, Mechanical
D003102:Colloids