In the field of multiscale modeling, the complex organization and transport phenomena of fluids require a mesoscopic description beyond the molecular scale. These models are often substantiated from mesoscale (fluid mechanics) and macroscale physics (statistical field theory), but their underlying microscopic foundation is not yet well-defined. In this talk, I will deliver a systematic connection between the mesoscopic model and microscopic nature using bottom-up coarse-graining methods. Based on the many-body dissipative particle dynamics and classical density functional theory, the explicit many-body conservative interaction is determined to faithfully reproduce the mesoscopic structure of fluid. The dissipative and fluctuation forces are then obtained by the proposed novel parameterization algorithm. This algorithm is built upon pairwise decomposable friction kernels under both non-Markovian and Markovian limits, where the dynamic features at the reduced resolution are nicely recapitulated. The construction of many-body dissipative particle dynamic models of fluids that can account for its microscopic nature allows for the design of bottom-up-driven mesoscopic models that naturally bridge the mesoscopic and macroscopic physics.

Constructing many-body mesoscopic models of fluids from bottom-up coarse-graining

ACS Fall 2021

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