Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces

DOI10.1016/J.JCP.2012.11.038MaRDI QIDQ2449792zbMATH OpenOpenAlexFDO

Authors F. E. Mackay, Colin Denniston

Publication date 12 May 2014

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2012.11.038

zbMATH Keywords

hydrodynamicslattice-Boltzmann methodmolecular dynamics

Mathematics Subject Classification ID

Fluid-solid interactions (including aero- and hydro-elasticity, porosity, etc.) (74F10) Particle methods and lattice-gas methods (76M28) Molecular physics (81V55)

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• Multiscale Hybrid Modeling of Proteins in Solvent: SARS-CoV2 Spike Protein as Test Case for Lattice Boltzmann – All Atom Molecular Dynamics Coupling
• Implementation of dynamic coupling in hybrid molecular dynamics-lattice Boltzmann approach: modeling aggregation of amphiphiles
• Efficient coupled lattice Boltzmann and discrete element method simulations of small particles in complex geometries

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