MaMiCo: Software design for parallel molecular-continuum flow simulations

Neumann, Philipp; Flohr, Hanno; Arora, Rahul; Jarmatz, Piet; Tchipev, Nikola; Bungartz, Hans‐Joachim

doi:10.1016/j.cpc.2015.10.029

Cited by 29 publications

(21 citation statements)

References 24 publications

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“…Tang et al (2015) [107] reported a multiscale universal interface (MUI) which is capable of creating an easily customizable framework for solver-dependent data interpretation. Neumann et al (2016) [108] developed a macro-micro-coupling tool (MaMiCo) for the modulation of molecular-continuum simulations in fluid dynamics. The computational domain was split into a continuum region and a molecular region.…”

Section: Discussion Of Multiscale Cfd Simulationsmentioning

confidence: 99%

Multiscale Eulerian CFD of Chemical Processes: A Review

Ngo

Lim

2020

ChemEngineering

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This review covers the scope of multiscale computational fluid dynamics (CFD), laying the framework for studying hydrodynamics with and without chemical reactions in single and multiple phases regarded as continuum fluids. The molecular, coarse-grained particle, and meso-scale dynamics at the individual scale are excluded in this review. Scoping single-scale Eulerian CFD approaches, the necessity of multiscale CFD is highlighted. First, the Eulerian CFD theory, including the governing and turbulence equations, is described for single and multiple phases. The Reynolds-averaged Navier–Stokes (RANS)-based turbulence model such as the standard k-ε equation is briefly presented, which is commonly used for industrial flow conditions. Following the general CFD theories based on the first-principle laws, a multiscale CFD strategy interacting between micro- and macroscale domains is introduced. Next, the applications of single-scale CFD are presented for chemical and biological processes such as gas distributors, combustors, gas storage tanks, bioreactors, fuel cells, random- and structured-packing columns, gas-liquid bubble columns, and gas-solid and gas-liquid-solid fluidized beds. Several multiscale simulations coupled with Eulerian CFD are reported, focusing on the coupling strategy between two scales. Finally, challenges to multiscale CFD simulations are discussed. The need for experimental validation of CFD results is also presented to lay the groundwork for digital twins supported by CFD. This review culminates in conclusions and perspectives of multiscale CFD.

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Section: Discussion Of Multiscale Cfd Simulationsmentioning

confidence: 99%

Multiscale Eulerian CFD of Chemical Processes: A Review

Ngo

Lim

2020

ChemEngineering

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“…The architecture of the multiscale model, that is the communication between the single-scale models and details of the scale-bridging methods, are then specified in the Multiscale Modelling Language (MML) [36]. This specification is then used to (semi) automatically glue the single scale components (software implementations of the single-scale models) and the scale bridging components together using some dedicated coupling toolkit (such as, for instance, Muscle [33,37], MaMiCo [38] or AMUSE [9,39]). Finally, the multiscale simulation can be executed, by using dedicated environments such as, e.g.…”

Section: Generic Multiscale Modelling and Simulationmentioning

confidence: 99%

Multiscale computing for science and engineering in the era of exascale performance

Hoekstra

Chopard

Coster

et al. 2019

Phil. Trans. R. Soc. A.

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In this position paper, we discuss two relevant topics: (i) generic multiscale computing on emerging exascale high-performing computing environments, and (ii) the scaling of such applications towards the exascale. We will introduce the different phases when developing a multiscale model and simulating it on available computing infrastructure, and argue that we could rely on it both on the conceptual modelling level and also when actually executing the multiscale simulation, and maybe should further develop generic frameworks and software tools to facilitate multiscale computing. Next, we focus on simulating multiscale models on high-end computing resources in the face of emerging exascale performance levels. We will argue that although applications could scale to exascale performance relying on weak scaling and maybe even on strong scaling, there are also clear arguments that such scaling may no longer apply for many applications on these emerging exascale machines and that we need to resort to what we would call multi-scaling . This article is part of the theme issue ‘Multiscale modelling, simulation and computing: from the desktop to the exascale’.

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“…For the existing molecular dynamics (MD) software, FrantzDale et al 8 extend the multiscale simulation ability of LAMMPS 9 software. For the mesh-particle configuration of the coupling framework, Neumann et al 10 propose the MaMico framework that provides interfaces for multiscale simulation and several investigations on parallel issues. Cosden and Lukes 11 design a preliminary framework based on OpenFOAM 12 and LAMMPS 9 but less of deep parallelization design and abstraction.…”

Section: Introductionmentioning

confidence: 99%

HACPar: An efficient parallel multiscale framework for hybrid atomistic–continuum simulation at the micro- and nanoscale

Ren

Wang

et al. 2017

Advances in Mechanical Engineering

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The hybrid atomistic-continuum coupling method based on domain decomposition serves as an important tool for the microfluidic simulation. However, major modifications to existing codes are often required to enable such simulations, which pose significant difficulties. In this article, in order to provide an efficient and easy-to-use software framework for field users, we propose a hybrid atomistic-continuum parallel coupling framework, named HACPar, based on opensource software platforms. We abstract the software architecture of the hybrid atomistic-continuum coupling framework based on geometric decomposition for the first time, demonstrate the detailed implementation of the framework, and present deep research on the coupling-oriented parallel issues which may improve the flexibility and efficiency of other multiscale parallel applications. The benchmark cases verify the correctness and efficiency of our HACPar framework. The benchmark results show that the scalability of the hybrid simulations is reached up to 1536 cores.

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MaMiCo: Software design for parallel molecular-continuum flow simulations

Cited by 29 publications

References 24 publications

Multiscale Eulerian CFD of Chemical Processes: A Review

Multiscale Eulerian CFD of Chemical Processes: A Review

Multiscale computing for science and engineering in the era of exascale performance

HACPar: An efficient parallel multiscale framework for hybrid atomistic–continuum simulation at the micro- and nanoscale

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