Advances in Hybrid Molecular/Continuum Methods for Micro and Nano Flows

This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community, www.nanopaprika.eu.Next generation uid ow systems are likely to depend on micro or nano scale dynamics that make the system behaviour multiscale in both space and time. There may be strong or weak separation between the length scales and between the time scales in di erent parts of the ow, and these scale-separations may also vary in space and time. In this paper we discuss a practical approach to improving the e ciency of hybrid particle/continuum models of such multiscale ows. Our focus is on adapting the solution method to the local scale-separation conditions, in order to balance compu- tational e ciency with accuracy. We compare results from our new hybridisation in space and time with full molecular simulations of benchmark nanoscale ows

Gas dynamics at the micro-scale: A review of progress in hydrodynamic modelling

This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the Italian Union of Thermofluid dynamics, the Process Intensification Network, HEXAG - the Heat Exchange Action Group and the Institute of Mathematics and its Applications.We review some recent developments in the modelling of non-equilibrium (rarefied) gas flows at the micro- and nano-scale using extended hydrodynamic models. Following a brief exposition of the challenges that non-equilibrium poses in micro- and nano-scale gas flows, we outline the field of extended hydrodynamics, describing the effective abandonment of Burnett-type models in favour of high-order regularised moment equations. We then review the boundary conditions required if the conventional Navier-Stokes-Fourier (NSF) fluid dynamic model is applied at the micro scale, describing how 2nd-order Maxwelltype conditions can be used to compensate for some of the non-equilibrium flow behaviour near solid surfaces. While extended hydrodynamics is not yet widely-used for real flow problems because of its inherent complexity, we finish with an outline of recent ‘phenomenological extended hydrodynamics’ (PEH) techniques — essentially the NSF equations scaled to incorporate non-equilibrium behaviour close to solid surfaces — which offer promise as engineering models.This work is funded in the UK by the Engineering and Physical Sciences Research Council through grants EP/F002467/1, EP/D07455X/1, EP/D007488/1 and EP/F028865/1

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/

Non-Associativity in the Clifford Bundle on the Parallelizable Torsion 7-Sphere

In this paper we discuss generalized properties of non-associativity in Clifford bundles on the 7-sphere S7. Novel and prominent properties inherited from the non-associative structure of the Clifford bundle on S7 are demonstrated. They naturally lead to general transformations of the spinor fields on S7 and have dramatic consequences for the associated Kac-Moody current algebras. All additional properties concerning the non-associative structure in the Clifford bundle on S7 are considered. We further discuss and explore their applications.Comment: 16 page

A New Heterogeneous Multiscale Technique for Microscale Gas Flows

This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community, www.nanopaprika.eu.We present a new hybrid method for dilute gas flows that heterogeneously couples a continuumfluid description to the direct simulation Monte Carlo (DSMC) method. A continuum-fluid model is applied across the entire domain, while DSMC is applied in spatially-distributed micro regions. Using a field-wise coupling approach, DSMC sub-domains of any size can be placed at any location. The sub-domain arrangement can therefore be adjusted for each problem to capture non-equilibrium behaviour both close to bounding walls and in the bulk. We demonstrate our method on a test case of high-speed micro Couette flow. With large differences in wall velocity, significant viscous heating is present, and so our coupling considers the transfer of both momentum and heat. Our hybrid results are validated against a pure DSMC simulation, and the results show that the method can deal with missing boundary and constitutive information

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

Liquid slip over gas nanofilms

We propose the rarefied-gas-cushion model (r-GCM), as an extended version of the gas-cushion model (GCM), to estimate the apparent slip of water flowing over a gas layer trapped at a solid surface. Nanobubbles or gas nanofilms may manifest rarefied-gas effects and the r-GCM incorporates kinetic boundary conditions for the gas component in the slip Knudsen regime. These enable an apparent hydrodynamic slip length to be calculated given the gas thickness, the Knudsen number, and the bulk fluid viscosities. We assess the r-GCM through nonequilibrium molecular dynamics (NEMD) simulations of shear-driven liquid flow over an infinite gas nanofilm covering a solid surface, from the gas slip regime to the early transition regime, beyond which NEMD is computationally impractical. We find that, over the flow regimes examined, the r-GCM provides better predictions of the apparent liquid slip and retrieves both the GCM and the free-molecular behavior in the appropriate limits

Revisiting Clifford algebras and spinors III: conformal structures and twistors in the paravector model of spacetime

This paper is the third of a series of three, and it is the continuation of math-ph/0412074 and math-ph/0412075. After reviewing the conformal spacetime structure, conformal maps are described in Minkowski spacetime as the twisted adjoint representation of the group Spin_+(2,4), acting on paravectors. Twistors are then presented via the paravector model of Clifford algebras and related to conformal maps in the Clifford algebra over the lorentzian R{4,1}$ spacetime. We construct twistors in Minkowski spacetime as algebraic spinors associated with the Dirac-Clifford algebra Cl(1,3)(C) using one lower spacetime dimension than standard Clifford algebra formulations, since for this purpose the Clifford algebra over R{4,1} is also used to describe conformal maps, instead of R{2,4}. Although some papers have already described twistors using the algebra Cl(1,3)(C), isomorphic to Cl(4,1), the present formulation sheds some new light on the use of the paravector model and generalizations.Comment: 17 page

The thermal SZ tomography

The thermal Sunyaev-Zel'dovich (tSZ) effect directly measures the thermal pressure of free electrons integrated along the line of sight and thus contains valuable information on the thermal history of the universe. However, the redshift information is entangled in the projection along the line of sight. This projection effect severely degrades the power of the tSZ effect to reconstruct the thermal history. We investigate the tSZ tomography technique to recover this otherwise lost redshift information by cross correlating the tSZ effect with galaxies of known redshifts, or alternatively with matter distribution reconstructed from weak lensing tomography. We investigate in detail the 3D distribution of the gas thermal pressure and its relation with the matter distribution, through our adiabatic hydrodynamic simulation and the one with additional gastrophysics including radiative cooling, star formation and supernova feedback. (1) We find a strong correlation between the gas pressure and matter distribution, with a typical cross correlation coefficient r ~ 0.7 at k . 3h/Mpc and z < 2. This tight correlation will enable robust cross correlation measurement between SZ surveys such as Planck, ACT and SPT and lensing surveys such as DES and LSST, at ~20-100{\sigma} level. (2) We propose a tomography technique to convert the measured cross correlation into the contribution from gas in each redshift bin to the tSZ power spectrum. Uncertainties in gastrophysics may affect the reconstruction at ~ 2% level, due to the ~ 1% impact of gastrophysics on r, found in our simulations. However, we find that the same gastrophysics affects the tSZ power spectrum at ~ 40% level, so it is robust to infer the gastrophysics from the reconstructed redshift resolved contribution.Comment: 10 pages, 7 figures, 2 appendices, accepted by Ap

Measuring cluster peculiar velocities with the Sunyaev-Zeldovich effects: scaling relations and systematics

The fluctuations in the Cosmic Microwave Background (CMB) intensity due to the Sunyaev-Zeldovich (SZ) effect are the sum of a thermal and a kinetic contribution. Separating the two components to measure the peculiar velocity of galaxy clusters requires radio and microwave observations at three or more frequencies, and knowledge of the temperature T_e of the intracluster medium weighted by the electron number density. To quantify the systematics of this procedure, we extract a sample of 117 massive clusters at redshift z=0 from an N-body hydrodynamical simulation, with 2x480^3 particles, of a cosmological volume 192 Mpc/h on a side of a flat Cold Dark Matter model with Omega_0=0.3 and Lambda=0.7. Our simulation includes radiative cooling, star formation and the effect of feedback and galactic winds from supernovae. We find that (1) our simulated clusters reproduce the observed scaling relations between X-ray and SZ properties; (2) bulk flows internal to the intracluster medium affect the velocity estimate by less than 200 km/s in 93 per cent of the cases; (3) using the X-ray emission weighted temperature, as an estimate of T_e, can overestimate the peculiar velocity by 20-50 per cent, if the microwave observations do not spatially resolve the cluster. For spatially resolved clusters, the assumptions on the spatial distribution of the ICM, required to separate the two SZ components, still produce a velocity overestimate of 10-20 per cent, even with an unbiased measure of T_e. Thanks to the large size of our cluster samples, these results set a robust lower limit of 200 km/s to the systematic errors that will affect upcoming measures of cluster peculiar velocities with the SZ effect.Comment: 14 pages, 12 figures, MNRAS, in press. Figures 3 and 4 now contain more recent observational data. Other minor revisions according to referee's comment