The Art of Molecular Dynamics Simulation
The Art of Molecular Dynamics Simulation
Analytical and numerical study of coupled atomistic-continuum methods for fluids
Journal of Computational Physics
A hybrid particle approach for continuum and rarefied flow simulation
Journal of Computational Physics
Hybrid atomistic-continuum method for the simulation of dense fluid flows
Journal of Computational Physics
A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations
ISPDC '12 Proceedings of the 2012 11th International Symposium on Parallel and Distributed Computing
A dynamic mesh refinement technique for Lattice Boltzmann simulations on octree-like grids
Computational Mechanics
Editorial: Mesoscopic Methods in Engineering and Science
Computers & Mathematics with Applications
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In this contribution, we review software requirements in hybrid molecular-continuum simulations. For this purpose, we analyze a prototype implementation which combines two frameworks-the Molecular Dynamics framework MarDyn and the framework Peano for spatially adaptive mesh-based simulations-and point out particular challenges of a general coupling software. Based on this analysis, we discuss the software design of our recently published coupling tool. We explain details on its overall structure and show how the challenges that arise in respective couplings are resolved by the software.