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Full Paper
Effects of the Bead-Solvent Interaction on the Dynamics of Macromolecules, 1
Article first published online: 29 MAR 2004
DOI: 10.1002/mats.200300010
Copyright © 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Uvarov, A. and Fritzsche, S. (2004), Effects of the Bead-Solvent Interaction on the Dynamics of Macromolecules, 1. Macromol. Theory Simul., 13: 241–256. doi: 10.1002/mats.200300010
Publication History
- Issue published online: 29 MAR 2004
- Article first published online: 29 MAR 2004
- Manuscript Accepted: 15 JAN 2004
- Manuscript Revised: 10 NOV 2003
- Manuscript Received: 23 JUL 2003
- Abstract
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- Cited By
Keywords:
- autocorrelation function;
- diffusion;
- Fokker-Planck equation;
- friction tensor;
- hydrodynamic interaction;
- molecular dynamics
Abstract
Summary: Hamiltonian dynamics and a chain model are used to study the dynamics of macromolecules immersed in a solution. From the Hamiltonian of the overall system, “macromolecule + solvent,” a master and a Fokker-Planck equation are then derived for the phase-space distribution of the macromolecule. In the Fokker-Planck equation, all the information about the interaction among the beads of the macromolecule as well as the effects of the surrounding solvent is described by friction tensors, which are expressed in terms of the bead-solvent interaction and the dynamic structure factor of the solvent. To explore the influence of the bead-solvent potential on the dynamics of macromolecules, the friction tensors are calculated for a dumbbell molecule and for three choices of the interaction (Yukawa, Born-Mayer, and Lennard-Jones). Expressions are derived, in particular, for the friction tensor coefficients of the center-of-mass and the relative coordinates of the dumbbell. For the long-term behaviour of the internal momentum autocorrelation function, moreover, an “algebraic decay” is found, in contrast to the (unphysical) exponential decay as known from phenomenological theory.