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Continuum simulations of water flow past fullerene molecules

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  • A. Representation of Molecular Systems Across Scales
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Abstract

We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow solvers, allowing for investigations into spatiotemporal scales inaccessible to atomistic simulations.

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References

  1. Suddhashil Chattopadhyay, Xiao-Lun Wu, Biophys J. 96, 2023 (2009)

    Article  Google Scholar 

  2. Matej Praprotnik, Luigi Delle Site, KurtKremer, Annu. Rev. Phys. Chem. 59, 545 (2008)

    Article  Google Scholar 

  3. Rafael Delgado-Buscalioni, Kurt Kremer, Matej Praprotnik, J. Chem. Phys. 128, 114110 (2008)

    Article  Google Scholar 

  4. Rafael Delgado-Buscalioni, Kurt Kremer, Matej Praprotnik, J. Chem. Phys. 131, 244107 (2009)

    Article  Google Scholar 

  5. Jens H. Walther, Matej Praprotnik, Evangelos M. Kotsalis, Petros Koumoutsakos, J. Comput. Phys. 231, 2677 (2012)

    Article  ADS  MATH  Google Scholar 

  6. Tai-De Li, Jianping Gao, Robert Szoszkiewicz, Uzi Landmand, Elisa Riedo, Phys. Rev. B 75, 115415 (2007)

    Article  Google Scholar 

  7. John A. Thomas, Alan J.H. McGaughey, Nano Lett. 8, 2788 (2008)

    Article  ADS  Google Scholar 

  8. John A. Thomas, Alan J.H. McGaughey, Phys. Rev. Lett. 102, 184502 (2009)

    Article  ADS  Google Scholar 

  9. Lydric Bocquet, Elisabeth Charlaix, Chem. Soc. Rev. 39, 1073 (2010)

    Article  Google Scholar 

  10. David M. Holland, Duncan A. Lockerby, Matthew K. Borg, William D. Nicholls, Jason M. Reese, Molecular dynamics pre-simulations for nanoscale computational fluid dynamics. Microfluid Nanofluid (2014), doi:

  11. Meisam Pourali, Simone Meloni, Francesco Magaletti, Ali Maghari, Carlo M. Casciola, Giovanni Ciccotti, J. Chem. Phys. 141, 154107 (2014)

    Article  Google Scholar 

  12. Aleksandar Popadić, Jens H. Walther, Petros Koumoutsakos, Matej Praprotnik, New J. Phys. 16, 082001 (2014)

    Article  Google Scholar 

  13. J.S. Hansen, Jeppe C. Dyre, Peter J. Daivis, B.D. Todd, Henrik Bruus, Phys. Rev. E, 84, 036311 (2011)

    Article  ADS  Google Scholar 

  14. Peter A. Thompson , Mark O. Robbins, Phys. Rev. A 41, 6830 (1990)

    Article  ADS  Google Scholar 

  15. V.P. Sokhan, D. Nicholson, N. Quirke, J. Chem. Phys. 115, 3878 (2001)

    Article  ADS  Google Scholar 

  16. Mainak Majumder, Nitin Chopra, Rodney Andrews, Bruce J. Hinds, Nature 438, 44 (2005)

    Article  ADS  Google Scholar 

  17. Sony Joseph, N.R. Aluru, Nano Lett. 8, 452 (2008)

    Article  ADS  Google Scholar 

  18. Umberto Ulmanella, Chih-Ming Ho, Phys. Fluids 20, 101512 (2008)

    Article  ADS  Google Scholar 

  19. K.M. Mohamed, A.A. Mohamad, Microfluid Nanofluid 8, 283 (2010)

    Article  Google Scholar 

  20. Mainak Majumder, Nitin Chopra, Bruce J. Hinds, ACS Nano 5, 3867 (2011)

    Article  Google Scholar 

  21. Lydric Bocquet, Jean-Louis Barrat, Soft Matter 3, 685 (2007)

    Article  Google Scholar 

  22. G.H. Atefi, H. Niazmand, M.R. Meigounpoory, J. Disp. Sci. Tech. 28, 591 (2007)

    Article  Google Scholar 

  23. L.D. Landau, E.M. Lifshitz, Fluid Mechanics, Vol. 6, Course of Theoretical Physics, 2nd edition (Butterworth-Heinemann, 1987)

  24. Dietrich Einzel, Peter Panzer, Mario Liu, Phys. Rev. Lett. 64, 2269 (1990)

    Article  Google Scholar 

  25. Kerstin Falk, Felix Sedlmeier, Laurent Joly, Roland R. Netz, Lydric Bocquet, Nano. Lett. 10, 4067 (2010)

    Article  Google Scholar 

  26. Kerstin Falk, Felix Sedlmeier, Laurent Joly, Roland R. Netz, Lydric Bocquet, Langmuir 28, 14261 (2012)

    Article  Google Scholar 

  27. J.S. Hansen, B.D. Todd, Peter J. Daivis, Phys. Rev. E 84, 016313 (2011)

    Article  ADS  Google Scholar 

  28. Sridhar Kumar Kannam, B.D. Todd, J.S. Hansen, Peter J. Daivis, J. Chem. Phys. 135, 144701 (2011)

    Article  ADS  Google Scholar 

  29. Sridhar Kumar Kannam, B.D. Todd, J.S. Hansen, Peter J. Daivis, J. Chem. Phys. 136, 244704 (2012)

    Article  ADS  Google Scholar 

  30. Sridhar Kumar Kannam, B.D. Todd, J.S. Hansen, Peter J. Daivis, J. Chem. Phys. 136, 024705 (2012)

    Article  ADS  Google Scholar 

  31. Sridhar Kumar Kannam, B.D. Todd, J.S. Hansen, Peter J. Daivis, J. Chem. Phys. 138, 094701 (2013)

    Article  ADS  Google Scholar 

  32. CD-adapco STAR-CD version 4.18 Documentation, 2012

  33. B.S. Padmavathi, T. Amaranath, S.D. Nigam, Fluid Dyn. Res. 11, 229 (1993)

    Article  ADS  Google Scholar 

  34. Frank M. White, Viscous Fluid Flow, 2 edition (McGraw-Hill, 1991)

  35. A. Dupuis, E.M. Kotsalis, P. Koumoutsakos, Phys. Rev. E 75, 046704 (2007)

    Article  ADS  Google Scholar 

  36. Thomas Werder, Jens H. Walther, Petros Koumoutsakos, J. Comput. Phys. 205, 373 (2005)

    Article  MathSciNet  ADS  MATH  Google Scholar 

  37. J.H. Walther, T. Werder, R.L. Jaffe, P. Koumoutsakos, Phys. Rev. E 69, 062201 (2004)

    Article  ADS  Google Scholar 

  38. Weikang Chen, Rui Zhang, Joel Koplik. Phys. Rev. E 89, 023005 (2014)

    Article  ADS  Google Scholar 

  39. S. Richardson, J. Fluid Mech. 59, 707 (1973)

    Article  ADS  MATH  Google Scholar 

  40. Vladimir P. Sokhan, David Nicholson, Nicholas Quirke, J. Chem. Phys. 117, 8531 (2002)

    Article  ADS  Google Scholar 

  41. P. Angelikopoulos, C. Papadimitriou, P. Koumoutsakos, J. Phys. Chem. B 117, 14808 (2013)

    Article  Google Scholar 

Download references

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Authors and Affiliations

  1. Laboratory for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, 1001, Ljubljana, Slovenia

    A. Popadić & M. Praprotnik

  2. Chair of Computational Science, ETH Zurich, Clausiusstrasse 33, 8092, Zurich, Switzerland

    P. Koumoutsakos & J. H. Walther

  3. Department of Mechanical Engineering, Technical University of Denmark, 2800, Kgs. Lyngby, Denmark

    J. H. Walther

Authors
  1. A. Popadić
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  2. M. Praprotnik
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  3. P. Koumoutsakos
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  4. J. H. Walther
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Correspondence to M. Praprotnik.

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Popadić, A., Praprotnik, M., Koumoutsakos, P. et al. Continuum simulations of water flow past fullerene molecules. Eur. Phys. J. Spec. Top. 224, 2321–2330 (2015). https://doi.org/10.1140/epjst/e2015-02414-y

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  • DOI: https://doi.org/10.1140/epjst/e2015-02414-y

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