We propose an algorithm for the fast and efficient simulation of polymers represented by chains of hard spheres. The particles are linked by holonomic bond constraints. While the motion of the polymers is free (i.e., no collisions occur) the equations of motion can be easily integrated using a collocation-based partitioned Gauss-Runge-Kutta method. The method is reversible, symplectic, and preserves energy. Moreover the numerical scheme allows the integration using much longer time steps than any explicit integrator such as the popular Verlet method. If polymers collide the point of impact can be determined to arbitrary precision by simple nested intervals. Once the collision point is known the impulsive contribution can be computed analytically. We illustrate our approach by means of a suitable numerical example.

Fast simulation of polymer chains / Carsten, Hartmann; Christof, Schutte; Kalibaeva, GALINA MUKSUMOVNA; Michele Di, Pierro; Ciccotti, Giovanni. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 130:14(2009), p. 144101. [10.1063/1.3110603]

Fast simulation of polymer chains

KALIBAEVA, GALINA MUKSUMOVNA;CICCOTTI, Giovanni
2009

Abstract

We propose an algorithm for the fast and efficient simulation of polymers represented by chains of hard spheres. The particles are linked by holonomic bond constraints. While the motion of the polymers is free (i.e., no collisions occur) the equations of motion can be easily integrated using a collocation-based partitioned Gauss-Runge-Kutta method. The method is reversible, symplectic, and preserves energy. Moreover the numerical scheme allows the integration using much longer time steps than any explicit integrator such as the popular Verlet method. If polymers collide the point of impact can be determined to arbitrary precision by simple nested intervals. Once the collision point is known the impulsive contribution can be computed analytically. We illustrate our approach by means of a suitable numerical example.
2009
integration; liquid theory; polymer solutions; runge-kutta methods
01 Pubblicazione su rivista::01a Articolo in rivista
Fast simulation of polymer chains / Carsten, Hartmann; Christof, Schutte; Kalibaeva, GALINA MUKSUMOVNA; Michele Di, Pierro; Ciccotti, Giovanni. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 130:14(2009), p. 144101. [10.1063/1.3110603]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/33056
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