Towards Better Integrators for Dissipative Particle Dynamics Simulations.pdfVIP

Towards Better Integrators for Dissipative Particle Dynamics Simulations 1∗ 1 2 3 Gerhard Besold , Ilpo Vattulainen , Mikko Karttunen , and James M. Polson 1Department of Chemistry, Technical University of Denmark, Building 207, DK–2800 Lyngby, Denmark 2Max Planck Institute for Polymer Research, Theory Group, PO Box 3148, D–55021 Mainz, Germany 3Department of Physics, University of Prince Edward Island, 550 University Avenue, Charlottetown, PEI, Canada C1A 4P3 (Accepted for publication in PHYSICAL REVIEW E as Rapid Communication — tentative publication issue: 01 Dec 2000) 0 0 Coarse–grained models that preserve hydrodynamics provide a natural approach to study collective 0 properties of soft–matter systems. Here, we demonstrate that commonly used integration schemes 2 in dissipative particle dynamics give rise to pronounced artifacts in physical quantities such as t the compressibility and the diffusion coefficient. We assess the quality of these integration schemes, c O including variants based on a recently suggested self–consistent approach, and examine their relative performance. Implications of integrator–induced effects are discussed. 6 1 PACS number(s): 02.70.Ns, 47.11.+j, 05.40.–a ] t f o One of the current challenges in theoretical physics Pagonabarraga et al. [8] determines the velocities and s . is to understand the basic principles that govern collec- velocity–dependent dissipative forces in a self–consistent t a tive properties of soft–matter systems. From a mo