1,649 research outputs found
Exploiting timescale separation in micro and nano flows
In this paper we describe how timescale separation in micro/nano flows can be exploited for computational acceleration. A modified version of the seamless heterogenous multiscale method (SHMM) is proposed: a multi-step SHMM. This maintains the main advantages of SHMM (e.g., re-initialisation of micro data is not required; temporal gearing (computational speed-up) is easily controlled; and it is applicable to full and intermediate degrees of timescale separation) while improving on accuracy and greatly reducing the number of macroscopic computations and micro/macro coupling instances required. The improved accuracy of the multi-step SHMM is demonstrated for two canonical one-dimensional transient flows (oscillatory Poiseuille and oscillatory Couette flow) and for rarefied-gas oscillatory Poiseuille flow
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Exploiting timescale separation in micro and nano flows
This paper was presented at the 3rd Micro and Nano Flows Conference (MNF2011), which was held at the Makedonia Palace Hotel, Thessaloniki in Greece. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, Aristotle University of Thessaloniki, University of Thessaly, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute.In this paper we describe how timescale separation in micro/nano flows can be exploited for computational acceleration. A modified version of the seamless heterogenous multiscale method (SHMM) is proposed: a multi-step SHMM. This maintains the main advantages of SHMM (e.g., re-initialisation of micro data is not required; temporal gearing (computational speed-up) is easily controlled; and it is applicable to full and intermediate degrees of timescale separation) while improving on accuracy and greatly reducing the number
of macroscopic computations and micro/macro coupling instances required. The improved accuracy of the multi-step SHMM is demonstrated for two canonical one-dimensional transient flows (oscillatory Poiseuille and oscillatory Couette flow) and for rarefied-gas oscillatory Poiseuille flow.This research is financially supported by the EPSRC Programme Grant EP/I011927/1
Time-step coupling for hybrid simulations of multiscale flows
A new method is presented for the exploitation of time-scale separation in hybrid continuum-molecular models of multiscale flows. Our method is a generalisation of existing approaches, and is evaluated in terms of computational efficiency and physical/numerical error. Comparison with existing schemes demonstrates comparable, or much improved, physical accuracy, at comparable, or far greater, efficiency (in terms of the number of time-step operations required to cover the same physical time). A leapfrog coupling is proposed between the ‘macro’ and ‘micro’ components of the hybrid model and demonstrates potential for improved numerical accuracy over a standard simultaneous approach. A general algorithm for a coupled time step is presented. Three test cases are considered where the degree of time-scale separation naturally varies during the course of the simulation. First, the step response of a second-order system composed of two linearly-coupled ODEs. Second, a micro-jet actuator combining a kinetic treatment in a small flow region where rarefaction is important with a simple ODE enforcing mass conservation in a much larger spatial region. Finally, the transient start-up flow of a journal bearing with a cylindrical rarefied gas layer. Our new time-stepping method consistently demonstrates as good as or better performance than existing schemes. This superior overall performance is due to an adaptability inherent in the method, which allows the most-desirable aspects of existing schemes to be applied only in the appropriate conditions
Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation
We present a new hybrid methodology for carrying out multiscale simulations of flow problems lying between continuum hydrodynamics and molecular dynamics, where macro/micro lengthscale separation exists only in one direction. Our multiscale method consists of an iterative technique that couples mass and momentum flux between macro and micro domains, and is tested on a converging/diverging nanochannel case containing flow of a simple Lennard-Jones liquid. Comparisons agree well with a full MD simulation of the same test case
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Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation
This paper was presented at the 3rd Micro and Nano Flows Conference (MNF2011), which was held at the Makedonia Palace Hotel, Thessaloniki in Greece. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, Aristotle University of Thessaloniki, University of Thessaly, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute.We present a new hybrid methodology for carrying out multiscale simulations of
flow problems lying between continuum hydrodynamics and molecular dynamics, where macro/micro lengthscale separation exists only in one direction. Our multiscale method consists of an iterative technique that couples mass and momentum flux between macro and micro domains, and is tested on a converging/diverging nanochannel case containing flow of a simple Lennard-Jones liquid. Comparisons agree well with a full MD simulation of the same test case.EPSRC Programme Grant EP/I011927/
Electrokinetic Lattice Boltzmann solver coupled to Molecular Dynamics: application to polymer translocation
We develop a theoretical and computational approach to deal with systems that
involve a disparate range of spatio-temporal scales, such as those comprised of
colloidal particles or polymers moving in a fluidic molecular environment. Our
approach is based on a multiscale modeling that combines the slow dynamics of
the large particles with the fast dynamics of the solvent into a unique
framework. The former is numerically solved via Molecular Dynamics and the
latter via a multi-component Lattice Boltzmann. The two techniques are coupled
together to allow for a seamless exchange of information between the
descriptions. Being based on a kinetic multi-component description of the fluid
species, the scheme is flexible in modeling charge flow within complex
geometries and ranging from large to vanishing salt concentration. The details
of the scheme are presented and the method is applied to the problem of
translocation of a charged polymer through a nanopores. In the end, we discuss
the advantages and complexities of the approach
Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces
We develop an efficient parallel multiscale method that bridges the atomistic
and mesoscale regimes, from nanometer to micron and beyond, via concurrent
coupling of atomistic simulation and mesoscopic dynamics. In particular, we
combine an all-atom molecular dynamics (MD) description for specific atomistic
details in the vicinity of the functional surface, with a dissipative particle
dynamics (DPD) approach that captures mesoscopic hydrodynamics in the domain
away from the functional surface. In order to achieve a seamless transition in
dynamic properties we endow the MD simulation with a DPD thermostat, which is
validated against experimental results by modeling water at different
temperatures. We then validate the MD-DPD coupling method for transient Couette
and Poiseuille flows, demonstrating that the concurrent MD-DPD coupling can
resolve accurately the continuum-based analytical solutions. Subsequently, we
simulate shear flows over polydimethylsiloxane (PDMS)-grafted surfaces (polymer
brushes) for various grafting densities, and investigate the slip flow as a
function of the shear stress. We verify that a "universal" power law exists for
the sliplength, in agreement with published results. Having validated the
MD-DPD coupling method, we simulate time-dependent flows past an endothelial
glycocalyx layer (EGL) in a microchannel. Coupled simulation results elucidate
the dynamics of EGL changing from an equilibrium state to a compressed state
under shear by aligning the molecular structures along the shear direction.
MD-DPD simulation results agree well with results of a single MD simulation,
but with the former more than two orders of magnitude faster than the latter
for system sizes above one micron.Comment: 11 pages, 12 figure
Multiscale lattice Boltzmann approach to modeling gas flows
For multiscale gas flows, kinetic-continuum hybrid method is usually used to
balance the computational accuracy and efficiency. However, the
kinetic-continuum coupling is not straightforward since the coupled methods are
based on different theoretical frameworks. In particular, it is not easy to
recover the non-equilibrium information required by the kinetic method which is
lost by the continuum model at the coupling interface. Therefore, we present a
multiscale lattice Boltzmann (LB) method which deploys high-order LB models in
highly rarefied flow regions and low-order ones in less rarefied regions. Since
this multiscale approach is based on the same theoretical framework, the
coupling precess becomes simple. The non-equilibrium information will not be
lost at the interface as low-order LB models can also retain this information.
The simulation results confirm that the present method can achieve model
accuracy with reduced computational cost
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