Synchronized molecular dynamics method for thin-layer flows of complex fluids

TL;DR

The paper introduces the synchronized molecular dynamics (SMD) method, a multiscale computational approach that couples molecular dynamics with macroscopic lubrication equations to simulate thin-layer flows of complex fluids.

Contribution

It presents a novel multiscale method that directly couples local MD simulations with macroscopic flow descriptions, avoiding the need for prescribed constitutive relations.

Findings

The SMD method accurately predicts pressure-driven and wall-driven flows of Lennard-Jones fluids.

It captures shear-thinning behavior in polymeric lubrication flows.

The method shows excellent agreement with modified Reynolds equations.

Abstract

We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication description. In thin layers, the flow can be decomposed into cross-sectional dynamics that are strongly influenced by interfacial effects, and streamwise transport along the channel. The SMD method exploits this separation of scales by sparsely distributing local MD cells along the channel and synchronizing them through macroscopic conservation laws. In this framework, the macroscopic continuity equation is enforced by iteratively updating the external forces applied to each MD cell, thereby allowing the cross-sectional velocity profiles and the streamwise pressure distribution to be obtained without prescribing constitutive relations or boundary conditions. The method is validated for pressure-driven and wall-driven flows of Lennard--Jones fluids in a wedge-shaped channel, demonstrating excellent agreement with a modified Reynolds equation that accounts for boundary slip. The SMD method is further applied to polymeric lubrication flows modeled by the Kremer--Grest chain model. At large pressure differences, the present approach naturally captures pronounced shear-thinning behavior coupled with microscopic polymer conformation dynamics. The results demonstrate that the SMD method provides an efficient and physically consistent framework for the multiscale simulation of complex fluid thin-layer flows.