The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach. (English) Zbl 1352.76009
Summary: The hybrid taxonomy – a means of characterizing different atomistic-continuum methods on the basis of the type of information exchanged between the atomistic and the continuum solver – is introduced. The formulation of the taxonomy raises a new hybrid possibility, called a ’hybrid-hybrid’ method. Some examples of hybrid-hybrid simulations for dense fluids are discussed and validated against full molecular dynamics results.
MSC:
| 76A02 | Foundations of fluid mechanics |
Keywords:
microfluidics; nanofluidics; atomistic-continuum hybrid methods; molecular dynamics; computational fluid dynamicsReferences:
| [1] | Mohamed, A review of the development of hybrid atomistic-continuum methods for dense fluids, Microfluidics and Nanofluidics 8 pp 283– (2010) · doi:10.1007/s10404-009-0529-z |
| [2] | Alexiadis, A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows, Computer Methods in Applied Mechanics and Engineering 264 pp 81– (2013) · Zbl 1286.76027 · doi:10.1016/j.cma.2013.05.020 |
| [3] | Alexiadis A Lockerby D An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale ASME International Conference on Nanochannels, Microchannels and Minichannels (ICNMM) 2013 |
| [4] | Hadjiconstantinou, Heterogeneous atomistic-continuum representations for dense fluid systems, International Journal of Modern Physics C 8 pp 967– (1997) · doi:10.1142/S0129183197000837 |
| [5] | Andersen, Molecular dynamics simulations at constant pressure and/or temperature, Journal of Chemical Physics 72 pp 2384– (1980) · doi:10.1063/1.439486 |
| [6] | McDevitt, Discrete Lanczos derivatives of noisy data, International Journal of Computer Mathematics 89 pp 916– (2012) · Zbl 1259.65051 · doi:10.1080/00207160.2012.666348 |
| [7] | Ren, Heterogeneous multiscale method for the modelling of complex fluids and micro-fluidics, Journal of Computational Physics 204 pp 1– (2005) · Zbl 1143.76541 · doi:10.1016/j.jcp.2004.10.001 |
| [8] | Asproulis, A hybrid molecular continuum method using point wise coupling, Advances in Engineering Software 46 pp 85– (2012) · doi:10.1016/j.advengsoft.2010.10.010 |
| [9] | Gear, Equation-free, coarse-grained multiscale computation: enabling microscopic simulators to perform system-level analysis, Communications in Mathematical Sciences 1 pp 715– (2003) · Zbl 1086.65066 · doi:10.4310/CMS.2003.v1.n4.a5 |
| [10] | O’Connell, Molecular dynamics-continuum hybrid computations: A tool for studying complex fluid flows, Physical Review E 52 pp 5792– (1995) · doi:10.1103/PhysRevE.52.R5792 |
| [11] | Patankar, Numerical Heat Transfer and Fluid Flow (1980) |
| [12] | Toxvaerd, Equation of state for a Lennard-Jones fluid, Journal of Chemical Physics 53 pp 2389– (1970) · doi:10.1063/1.1674336 |
| [13] | Rapaport, The Art of Molecular Dynamics Simulation, 2. ed. (2004) · Zbl 1098.81009 · doi:10.1017/CBO9780511816581 |
| [14] | Trozzi, Stationary non-equilibrium states by molecular dynamics. II. Newton’s law, Physical Review A 29 pp 916– (1984) · doi:10.1103/PhysRevA.29.916 |
| [15] | Koopman and Lowe, Advantages of a Lowe-Andersen thermostat in molecular dynamics simulations, Journal of Chemical Physics 124 (2006) |
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