Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining

Since their emergence in the 1990s, mesoscopic models of fluids have been widely used to study complex organization and transport phenomena beyond the molecular scale. Even though these models are designed based on results from physics at the meso- and macroscale, such as fluid mechanics and statistical field theory, the underlying microscopic foundation of these models is not as well defined. This paper aims to build such a systematic connection using bottom-up coarse-graining methods. From the recently developed dynamic coarse-graining scheme, we introduce a statistical inference framework of explicit many-body conservative interaction that quantitatively recapitulates the mesoscopic structure of the underlying fluid. To further consider the dissipative and fluctuation forces, we design a novel algorithm that parameterizes these forces. By utilizing this algorithm, we derive pairwise decomposable friction kernels under both non-Markovian and Markovian limits where both short- and long-time features of the coarse-grained dynamics are reproduced. Finally, through these new developments, the many-body dissipative particle dynamics type of equations of motion are successfully derived. The methodologies developed in this work thus open a new avenue for the construction of direct bottom-up mesoscopic models that naturally bridge the meso- and macroscopic physics.

Automated summary

Mesoscopic models of fluids have been widely used to study complex organization and transport phenomena beyond the molecular scale since the 1990s, but the underlying microscopic foundation of these models is not well defined. This paper aims to build a systematic connection using bottom-up coarse-graining methods and successfully derive equations of motion for many-body dissipative particle dynamics type. Through these new developments, a new avenue for constructing direct bottom-up mesoscopic models that bridge the meso- and macroscopic physics is opened.