Variational collision integrator for polymer chains

JOURNAL OF COMPUTATIONAL PHYSICS

卷:231

Article

Leyendecker, Sigrid¹  Hartmann, Carsten²  Koch, Michael¹ 

[1] Univ Erlangen Nurnberg, Chair Appl Dynam, Nurnberg, Germany

[2] Free Univ Berlin, Inst Math, Berlin, Germany

关键词: Variational integrators;    Collisions;    Holonomic constraints;    Discrete null space method;    Event-driven algorithm;    Polymer dynamics;    Chain of beads;   

DOI  :  10.1016/j.jcp.2012.01.017

来源: Elsevier

【 摘 要 】

The numerical simulation of many-particle systems (e. g. in molecular dynamics) often involves constraints of various forms. We present a symplectic integrator for mechanical systems with holonomic (bilateral) and unilateral contact constraints, the latter being in the form of a non-penetration condition. The scheme is based on a discrete variant of Hamilton's principle in which both the discrete trajectory and the unknown collision time are varied (cf. [R. Fetecau, J. Marsden, M. Ortiz, M. West, Nonsmooth Lagrangian mechanics and variational collision integrators, SIAM J. Appl. Dyn. Syst. 2 (2003) 381-416]). As a consequence, the collision event enters the discrete equations of motion as an unknown that has to be computed on-the-fly whenever a collision is imminent. The additional bilateral constraints are efficiently dealt with employing a discrete null space reduction (including a projection and a local reparametrisation step) which considerably reduces the number of unknowns and improves the condition number during each time-step as compared to a standard treatment with Lagrange multipliers. We illustrate the numerical scheme with a simple example from polymer dynamics, a linear chain of beads, and test it against other standard numerical schemes for collision problems. (C) 2012 Elsevier Inc. All rights reserved.

【 授权许可】

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