Advanced search
Publication Cover
Molecular Simulation Volume 42, 2016 - Issue 5
Submit an article Journal homepage
634
Views
33
CrossRef citations to date
0
Altmetric
Articles

Periodic boundary conditions for the simulation of uniaxial extensional flow of arbitrary duration

Thomas A. HuntD3-Computation, Istituto Italiano di Tecnologia, via Morego 30, Genova16163, Italy;Department of Physics, University of Rome “La Sapienza”, Ple A. Moro 5, 00185Rome, Italy;Computational Biophysics, University of Twente, P.O. Box 217, 7500 AEEnschede, The NetherlandsCorrespondence[email protected]
View further author information
Pages 347-352 | Received 09 Sep 2014, Accepted 11 May 2015, Published online: 07 Jul 2015

References

  • Macosko C. Rheology: principles, measurements and applications. New York: Wiley/VCH; 1994.
  • Allen MP, Tildersly DJ. Computer simulation of liquids. Oxford: Clarendon Press; 1987.
  • Lees AW, Edwards SF. The computer study of transport processes under extreme conditions. J Phys C. 1972;5(15):1921–1929. doi:10.1088/0022-3719/5/15/006.
  • Evans DJ, Morriss GP. Statistical mechanics of nonequilibrium liquids. 2nd ed. Cambridge: Cambridge University Press; 2008.
  • Heyes DM. Molecular dynamics simulations of extensional, sheet and unidirectional flow. Chem Phys. 1985;98(1):15–27. doi:10.1016/0301-0104(85)80090-2.
  • Evans MW, Heyes DM. Combined shear and elongational flow by non-equilibrium molecular dynamics. Mol Phys. 1990;69(2):241–263. doi:10.1080/00268979000100171.
  • Ryckaert JP. Response of (poly)atomic fluids to various flows with homogeneous velocity gradients. Ber Bunsenges Phys Chem. 1990;94(3):256–261. doi:10.1002/bbpc.19900940312.
  • Hounkonnou MN, Pierleoni C, Ryckaert JP. Liquid chlorine in shear and elongational flows: a nonequilibrium molecular dynamics study. J Chem Phys. 1992;97(12):9335–9344. doi:10.1063/1.463310.
  • Baranyai A, Cummings PT. Nonequilibrium molecular dynamics study of shear and shear-free flows in simple fluids. J Chem Phys. 1995;103(23):10217–10225. doi:10.1063/1.469925.
  • Baranyai A, Cummings PT. Self-diffusion in strongly driven flows: a nonequilibrium molecular dynamics study. Mol Phys. 1995;86(6):1307–1314. doi:10.1080/00268979500102751.
  • Todd BD, Daivis PJ. Elongational viscosities from nonequilibrium molecular dynamics simulations of oscillatory elongational flow. J Chem Phys. 1997;107(5):1617–1624. doi:10.1063/1.474512.
  • Kraynik AM, Hansen MG. Foam and emulsion rheology: a quasistatic model for large deformations of spatially-periodic cells. J Rheol. 1986;30(3):409–439. doi:10.1122/1.549909.
  • Adler PM, Brenner H. Spatially periodic suspensions of convex particles in linear shear flows. I. Description and kinematics. Int J Multiphase Flow. 1985;11(3):361–385. doi:10.1016/0301-9322(85)90063-1.
  • Kraynik AM, Reinelt D. Extensional motions of spatially periodic lattices. Int J Multiphase Flow. 1992;18(6):1045–1059. doi:10.1016/0301-9322(92)90074-Q.
  • Todd BD, Daivis PJ. Nonequilibrium molecular dynamics simulations of planar elongational flow with spatially and temporally periodic boundary conditions. Phys Rev Lett. 1998;81(5):1118–1121  https://doi.org/10.1103/PhysRevLett.81.1118.
  • Baranyai A, Cummings PT. Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics. J Chem Phys. 1999;110(1):42–45. doi:10.1063/1.478082.
  • Adler PM. Spatially periodic suspensions of convex particles in linear shear flow. IV-Three dimensional flows. J Méc Théor et Appl. 1984;3:725–746.
  • Lenstra AK, Lenstra HW, Lovász L. Factoring polynomials with rational coefficients. The Am Math Monthly. 1982;261:515–534.
  • Dobson M. Periodic boundary conditions for long-time nonequilibrium molecular dynamics simulations of incompressible flows. J Chem Phys. 2014;141(18):184103. doi:10.1063/1.4901276.
  • Berendsen HJC. Simulating the physical world. Cambridge: Cambridge University Press; 2007.
  • Smith W. Minimum image convention in non-cubic MD cells. Inf Q Comput Simul Condens Matter. 1989;30:1–8.
  • Cassells CW. Introduction to the geometry of numbers. Heidelberg: Springer; 1971.
  • Davenport H. On the product of three homogeneous linear forms (II). Proc London Math Soc. 1938;s2-44(1):412–431. doi:10.1112/plms/s2-44.6.412.
  • Brand L. The companion matrix and its properties. The Am Math Monthly. 1964;71(6):629–634.
  • Stein WA, et al., Sage mathematics software (version 5.8): the Sage development team, software available from: http://www.sagemath.org 2013.
  • T.A. Hunt (unpublished)..
  • Daivis PJ, Todd BD. A simple, direct derivation and proof of the validity of the SLLOD equations of motion for generalized homogeneous flows. J Chem Phys. 2006;124(19):194103. doi:10.1063/1.2192775.
  • Todd BD, Daivis PJ. The stability of nonequilibrium molecular dynamics simulations of elongational flows. J Chem Phys. 2000;112(1):40–46. doi:10.1063/1.480642.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.