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Research Papers

A Particle-Continuum Hybrid Framework for Transport Phenomena and Chemical Reactions in Multicomponent Systems at the Micro and Nanoscale

[+] Author and Article Information
Alessio Alexiadis

School of Chemical Engineering,
University of Birmingham,
Birmingham B15 2TT, UK
e-mail: a.alexiadis@bham.ac.uk

Duncan A. Lockerby

School of Engineering,
University of Warwick,
Coventry CV4 7AL, UK

Matthew K. Borg

Mechanical and Aerospace Engineering,
University of Strathclyde,
Glasgow G1 1XJ, UK

Jason M. Reese

School of Engineering,
University of Edinburgh,
Edinburgh EH9 3JL, UK

We call this technique of reducing the size of the computational domain “bonsai” from the Japanese practice of miniaturizing trees.

Manuscript received March 13, 2014; final manuscript received February 7, 2015; published online May 14, 2015. Assoc. Editor: L.Q. Wang.

J. Heat Transfer 137(9), 091010 (Sep 01, 2015) (6 pages) Paper No: HT-14-1130; doi: 10.1115/1.4030223 History: Received March 13, 2014; Revised February 07, 2015; Online May 14, 2015

The particle-continuum hybrid Laplacian method is extended as a framework for modeling all transport phenomena in fluids at the micro and nanoscale including multicomponent mass transfer and chemical reactions. The method is explained, and the micro-to-macro and macro-to-micro coupling steps are discussed. Two techniques for noise reduction (namely, the bonsai box (BB) and the seamless strategy) are discussed. Comparisons with benchmark full-molecular dynamics (MD) cases for micro and nano thermal and reacting flows show excellent agreement and good computational efficiency.

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References

Jaworski, Z., and Zakrzewska, B., 2011, “Towards Multiscale Modeling in Product Engineering,” Comput. Chem. Eng., 35(3), pp. 434–445. [CrossRef]
Gad-El-Hak, M., 2006, MEMS: Introduction and Fundamentals, Taylor & Francis, Boca Raton, FL
Chen, D. T. N., Wen, Q., Janmey, P. A., Crocker, J. C., and Yodh, A. G., 2010, “Rheology of soft materials,” Annu. Rev. Condens. Matter Phys., 1, pp. 301–322. [CrossRef]
O'Connell, S. T., and Thompson, T. A., 1995, “Molecular Dynamics-Continuum Hybrid Computations: A Tool for Studying Complex Fluid Flows,” Phys. Rev. E, 52, pp. 5792–5795. [CrossRef]
Mohamed, K. M., and Mohamad, A. A., 2010, “A Review of the Development of Hybrid Atomistic-Continuum Methods for Dense Fluids,” Microfluid. Nanofluid., 8(3), pp. 283–302. [CrossRef]
Li, J., Liao, D., and Yip, S., 1998, “Coupling Continuum to Molecular-Dynamics Simulation: Reflecting Particle Method and the Field Estimator,” Phys. Rev. E, 57(6), pp. 7259–7267. [CrossRef]
Hadjiconstantinou, N. G., and Patera, A. T., 1997, “Heterogeneous Atomistic-Continuum Representations for Dense Fluid Systems,” Int. J. Mod. Phys. C, 8(4), pp. 967–976. [CrossRef]
Nie, X., Chen, S. Y., E, W. N., and Robbins, M. O., 2004, “A Continuum and Molecular Dynamics Hybrid Method for Micro- and Nano-Fluid Flow,” J. Fluid Mech., 500, pp. 55–64 [CrossRef]
Delgado-Buscalioni, R., and Coveney, P. V., 2004, “Hybrid Molecular-Continuum Fluid Dynamics,” Philos. Trans. R. Soc. London, Ser. A, 362(1821), pp. 1639–1654. [CrossRef]
Koumoutsakos, P., 2005, “Multiscale Flow Simulations Using Particles,” Annu. Rev. Fluid Mech., 37, pp. 457–487. [CrossRef]
Ren, W., and E, W., 2005, “Heterogeneous Multiscale Method for the Modelling of Complex Fluids and Micro-Fluidics,” J. Comput. Phys., 204(1), pp. 1–26. [CrossRef]
Asproulis, N., Kalweit, M., and Drikakis, D., 2012, “A Hybrid Molecular Continuum Method Using Point Wise Coupling,” Adv. Eng. Software, 46(1), pp. 85–92. [CrossRef]
Borg, M. K., Lockerby, D. A., and Reese, J. M., 2013, “A Multiscale Method for Micro/Nano Flows of High Aspect Ratio,” J. Comput. Phys., 233, pp. 400–413. [CrossRef]
Liu, J., Chen, S., Nie, X., and Robbins, M. O., 2007, “A Continuum-Atomistic Simulation of Heat Transfer in Micro- and Nano-Flows,” J. Comput. Phys., 227(1), pp. 279–291. [CrossRef]
Alexiadis, A., Lockerby, D. A., Borg, M. K., and Reese, J. M., 2013, “A Laplacian-Based Algorithm for Non-Isothermal Atomistic-Continuum Hybrid Simulation of Micro and Nano-Flows,” Comput. Methods Appl. Mech. Eng., 264, pp. 81–94. [CrossRef]
Lo, C., and Palmer, B., 1995, “Alternative Hamiltonian for Molecular Dynamics Simulations in the Grand Canonical Ensemble,” J. Chem. Phys., 102(2), pp. 925–931. [CrossRef]
Shroll, R. M., 1999, “Molecular Dynamics Simulations in the Grand Canonical Ensemble: Formulation of a Bias Potential for Umbrella Sampling,” J. Chem. Phys., 110(17), pp. 8295–8302. [CrossRef]
Lupkowski, M., and Van Swol, F., 1991, “Ultrathin Films Under Shear,” J. Chem. Phys., 95(3), pp. 1995–1998. [CrossRef]
Papadopoulou, A., Becker, E. D., Lupkowski, M., and Van Swol, F., 1993, “Molecular Dynamics and Monte Carlo Simulations in the Grand Canonical Ensemble: Local Versus Global Control,” J. Chem. Phys., 98(6), pp. 4897–4908. [CrossRef]
Heffelfinger, G. S., and Van Swol, F., 1994, “Diffusion in Lennard-Jones Fluids Using Dual Control Volume Grand Canonical Molecular Dynamics Simulation (DCV-GCMD),” J. Chem. Phys., 100(10), pp. 7548–7552. [CrossRef]
Boinepalli, S., and Attard, P., 2003, “Grand Canonical Molecular Dynamics,” J. Chem. Phys., 119(24), pp. 12769–12775. [CrossRef]
Drikakis, D., and Asproulis, N., 2010, “Multi-Scale Computational Modelling of Flow and Heat Transfer,” Int. J. Numer. Methods Heat Fluid Flow, 20(5), pp. 517–528. [CrossRef]
E, W., Ren, W., and Vanden-Eijnden, E., 2009, “A General Strategy for Designing Seamless Multiscale Methods,” J. Comput. Phys., 228(15), pp. 5437–5453. [CrossRef]
Trozzi, C., and Ciccotti, G., 1984, “Stationary Non-Equilibrium States by Molecular Dynamics. II. Newton's Law,” Phys. Rev. A, 29(2), pp. 916–925. [CrossRef]
Alexiadis, A., Lockerby, D. A., Borg, M. K., and Reese, J. M., 2014, “The Atomistic-Continuum Hybrid Taxonomy and the Hybrid-Hybrid Approach,” Int. J. Numer. Methods Eng., 98(7), pp. 534–546. [CrossRef]
Gillespie, D., 1976, “A General Method for Numerically Simulating the Stochastic Time Evolution of Coupled Chemical Reactions,” J. Comput. Phys., 22(4), pp. 403–434. [CrossRef]

Figures

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Fig. 1

Schematic representation of the hybrid approach in a channel flow configuration

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Fig. 2

Schematic of the BB technique: combining multiple MD simulations as a single larger MD simulation with boundary conditions and internal constraints

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Fig. 3

Comparison between streaming velocity results obtained with full-MD and the hybrid method (case 1, nonisothermal Poiseuille flow)

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Fig. 4

Comparison between temperature results obtained with full-MD and the hybrid method (case 1, nonisothermal Poiseuille flow)

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Fig. 5

Comparison between mass fraction results for species A in the mixture obtained with full-MD and the hybrid method (case 2, isothermal stagnant flow)

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Fig. 6

Comparison between mass fraction results for species A in the mixture obtained with full-MD and the hybrid method (case 3, radioactive decay)

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Fig. 7

Comparison between mass fraction results for species A in the mixture obtained with full-MD and the hybrid method (case 4, first-order chemical reaction)

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Fig. 8

Comparison between mixture temperatures obtained with full-MD and the hybrid method (case 5, exothermal chemical reaction)

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