Three-dimensional Hybrid Continuum-Atomistic Simulations for Multiscale Hydrodynamics

Wijesinghe, S; Hornung, R; Garcia, A; Hadjiconstantinou, N

doi:10.1115/1.1792275

Three-dimensional Hybrid Continuum-Atomistic Simulations for Multiscale Hydrodynamics

Journal Article · Thu Apr 15 04:00:00 EDT 2004 · Journal of Fluids Engineering

DOI:https://doi.org/10.1115/1.1792275· OSTI ID:15014093

Wijesinghe, S; Hornung, R; Garcia, A; Hadjiconstantinou, N

We present an adaptive mesh and algorithmic refinement (AMAR) scheme for modeling multi-scale hydrodynamics. The AMAR approach extends standard conservative adaptive mesh refinement (AMR) algorithms by providing a robust flux-based method for coupling an atomistic fluid representation to a continuum model. The atomistic model is applied locally in regions where the continuum description is invalid or inaccurate, such as near strong flow gradients and at fluid interfaces, or when the continuum grid is refined to the molecular scale. The need for such ''hybrid'' methods arises from the fact that hydrodynamics modeled by continuum representations are often under-resolved or inaccurate while solutions generated using molecular resolution globally are not feasible. In the implementation described herein, Direct Simulation Monte Carlo (DSMC) provides an atomistic description of the flow and the compressible two-fluid Euler equations serve as our continuum-scale model. The AMR methodology provides local grid refinement while the algorithm refinement feature allows the transition to DSMC where needed. The continuum and atomistic representations are coupled by matching fluxes at the continuum-atomistic interfaces and by proper averaging and interpolation of data between scales. Our AMAR application code is implemented in C++ and is built upon the SAMRAI (Structured Adaptive Mesh Refinement Application Infrastructure) framework developed at Lawrence Livermore National Laboratory. SAMRAI provides the parallel adaptive gridding algorithm and enables the coupling between the continuum and atomistic methods.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 15014093

Report Number(s):: UCRL-JRNL-203681

Journal Information:: Journal of Fluids Engineering, Journal Name: Journal of Fluids Engineering Vol. 126; ISSN 0098-2202; ISSN JFEGA4

Country of Publication:: United States

Language:: English

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Three-dimensional Hybrid Continuum-Atomistic Simulations for Multiscale Hydrodynamics

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