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Updated: Dec 17, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Lattice Boltzmann simulations capture the multiscale physics of soft flowing crystals
A Montessori1, A Tiribocchi1,2, F Bonaccorso2
1Istituto per le Applicazioni del Calcolo CNR, via dei Taurini 19, Rome, Italy.
Abstract:
The study of the underlying physics of soft flowing materials depends heavily on numerical simulations, due to the complex structure of the governing equations reflecting the competition of concurrent mechanisms acting at widely disparate scales in space and time. A full-scale computational modelling remains a formidable challenge since it amounts to simultaneously handling six or more spatial decades in space and twice as many in time. Coarse-grained methods often provide a viable strategy to significantly mitigate this issue, through the implementation of mesoscale supramolecular forces designed to capture the essential physics at a fraction of the computational cost of a full-detail description. Here, we review some recent advances in the design of a lattice Boltzmann mesoscale approach for soft flowing materials, inclusive of near-contact interactions (NCIs) between dynamic interfaces, as they occur in high packing-fraction soft flowing crystals. The method proves capable of capturing several aspects of the rheology of soft flowing crystals, namely, (i) a 3/2 power-law dependence of the dispersed phase flow rate on the applied pressure gradient, (ii) the structural transition between an ex-two and ex-one (bamboo) configurations with the associated drop of the flow rate, (iii) the onset of interfacial waves once NCI is sufficiently intense. This article is part of the theme issue 'Fluid dynamics, soft matter and complex systems: recent results and new methods'.
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