MOLECULAR-DYNAMICS SIMULATION OF A POLYMER-CHAIN IN SOLUTION BY COLLISIONAL DYNAMICS METHOD

This article describes the collisional dynamics (CD) method adapted fo r molecules with geometrical constraints within a description using Ca rtesian coordinates for the atoms. In the CD method, stochastic collis ions with virtual particles are included in usual molecular dynamics s imulations to couple the considered polymer molecule to a solvent. The actual presence of the solvent is not explicitly included in the simu lation. The results of CD simulations of a polymer chain immersed in t he time-dependent elongational flow field are presented. The influence of nonbonded interactions on the coil-stretch transition of the chain occurring in the flow is discussed. (C) 1996 John Wiley & Sons, Inc.