Shugo Yasuda

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.

We present a new kinetic equation for cell migration driven by mechanical interactions with the substrate, an effect not previously captured in kinetic models, and essential for explaining observed collective behaviors such as those in bacterial colonies. The model introduces an acceleration term that accounts for the dynamics of motile cells undergoing mechanotaxis, where extracellular signals modulate the forces arising from cell-substrate interactions. From this formulation, we derive a family of macroscopic limit equations and analyze their principal properties. In particular, we examine linear stability and pattern formation ability through theoretical analysis, supported by numerical simulations.