Coupling lattice Boltzmann and molecular dynamics models for dense fluids

Dupuis, Alexandre; Kotsalis, E. M.; Koumoutsakos, Petros

doi:10.1103/physreve.75.046704

Cited by 62 publications

(48 citation statements)

References 24 publications

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“…Due to its mesoscopic nature, however, it is a prime candidate for coupling with a microscale approach. Dupuis et al (2007) coupled a LBM solver with MD and applied it for the flow past and through a carbon nano tube (CNT). The domain decomposition technique was used in conjunction with the Schwartz alternating method.…”

Section: Review On Hybrid and Multiscale Lattice Boltzmann Methodsmentioning

confidence: 99%

Progress in particle-based multiscale and hybrid methods for flow applications

Teschner

Könözsy

Jenkins

2016

Microfluid Nanofluid

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Section: Review On Hybrid and Multiscale Lattice Boltzmann Methodsmentioning

confidence: 99%

Progress in particle-based multiscale and hybrid methods for flow applications

Teschner

Könözsy

Jenkins

2016

Microfluid Nanofluid

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“…More focus is to be put on spatial adaptivity: higher gains in performance than in the present microreactor simulation are expected, for example in the case of bigger reactor chambers where the rigorous coarsening of the discretisation within the chamber significantly pays off. Besides, as the presented LBM scheme is only valid in the slip and transition flow regime, multiscale approaches (see amongst others [41,42]) may account for a further reduction in length and time scales; however, massively parallel simulation software may be required for the simulation of realistic three-dimensional setups. A first step towards the latter challenge has already been taken in the context of coupled Lattice Boltzmann-Molecular Dynamics simulations [43].…”

Section: P Neumann T Rohrmann 109mentioning

confidence: 99%

Lattice Boltzmann Simulations in the Slip and Transition Flow Regime with the Peano Framework

Neumann

Rohrmann²

2012

OJFD

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We present simulation results of flows in the finite Knudsen range, which is in the slip and transition flow regime. Our implementations are based on the Lattice Boltzmann method and are accomplished within the Peano framework. We validate our code by solving two-and three-dimensional channel flow problems and compare our results with respective experiments from other research groups. We further apply our Lattice Boltzmann solver to the geometrical setup of a microreactor consisting of differently sized channels and a reactor chamber. Here, we apply static adaptive grids to further reduce computational costs. We further investigate the influence of using a simple BGK collision kernel in coarse grid regions which are further away from the slip boundaries. Our results are in good agreement with theory and non-adaptive simulations, demonstrating the validity and the capabilities of our adaptive simulation software for flow problems at finite Knudsen numbers.

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“…For example, Dupuis et al (2007) employed the Lattice Boltzmann (LB) method (Succi 2001) to solve the incompressible NS equations in the HAC model developed by Werder et al (2005). Compared to a finite volume discretization of the NS equations, LB provides the potential of mesoscopic modeling and possesses a much higher geometric flexibility.…”

Section: Other Hac Formulationsmentioning

confidence: 99%

A review of the development of hybrid atomistic–continuum methods for dense fluids

Mohamed

Mohamad

2009

Microfluid Nanofluid

113

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In recent years, there has been an increasing interest in simulating dynamical phenomena of multiscale systems. This was brought about in large part by the ever growing field of nanotechnology, in which nanodevices are often part of larger systems. Molecular Dynamics (MD) provides a valuable tool for modeling systems at the nanoscale. However, the atomistic modeling of macroscopic problems is still beyond the reach of current MD simulations due to their prohibitive computational requirements. The development of hybrid techniques that combine continuum and atomistic descriptions can alleviate such limitations. This can be accomplished by limiting the use of MD to regions where the atomistic scales need to be resolved, while using a continuum-based solver for the remainder of the domain. The computational savings of such a formulation will strongly depend on the relative size of the MD region to that of the continuum, and the extent of the overlap where information is exchanged between the two subdomains. Such methods are crucial for the proficient advancement and better understanding of nanodevices interacting with microscale systems. In this article, an account of the development of hybrid atomistic-continuum (HAC) models for dense flows is presented. The focus is on domain-decomposition-based HAC models. Here, the domain is divided into a relatively small region where atomistic details are important, and a larger region where the continuum description of the fluid is applicable. Of primary concern is how to accurately couple the atomistic and continuum domains, a challenge that manifests itself in the imposition of boundary conditions in an internally consistent manner. Two main approaches: state variable (Dirichlet), and flux-exchange schemes are analyzed and compared. A review of some applications utilizing such HAC models is also provided.

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Coupling lattice Boltzmann and molecular dynamics models for dense fluids

Cited by 62 publications

References 24 publications

Progress in particle-based multiscale and hybrid methods for flow applications

Progress in particle-based multiscale and hybrid methods for flow applications

Lattice Boltzmann Simulations in the Slip and Transition Flow Regime with the Peano Framework

A review of the development of hybrid atomistic–continuum methods for dense fluids

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