Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/52815

Title

A new algorithm for unrestricted duration nonequilibrium molecular dynamics simulations of planar elongational flow

Author(s)

Todd, B. D.;  Daivis, Peter J.

Abstract

We apply the spatially and temporally periodic boundary conditions devised by Kraynik and Reinelt (Int. J. Multiphase Flow 18 (1992) 1045) to an atomic fluid undergoing planar elongational flow and describe several algorithms which efficiently apply the required nonstandard periodic boundary conditions. These periodic boundary conditions guarantee unrestricted simulation times, and are simply implemented if a rotational transformation is first applied to the coordinates of all atoms such that one of the cell boundaries aligns with the direction of elongation. While in the transformed frame one can apply either Lagrangian rhomboid (LR) or "deforming brick" (DB) periodic boundary conditions to all particle coordinates and relative distances. The latter (DB) scheme turns out to be very similar in form to standard Lees-Edwards periodic boundary conditions for planar shear flow, and both the LR and DB schemes are shown to be equivalent and numerically highly efficient.

Publication type

Journal article

Source

Computer Physics Communications, Vol. 117, no. 3 (Mar 1999), pp. 191-199

Publication year

1999

FOR Code(s)

02 Physical Sciences

Keyword(s)

Computer algorithms;  Elongational flow;  Indefinite time simulations;  NEMD;  Shear

Publisher

Elsevier

ISSN

0010-4655

Publisher URL

http://dx.doi.org/10.1016/S0010-4655(98)00178-7

Copyright

Copyright © 1999 Elsevier Science B.V.

Peer reviewed