Simulation of a single polymer chain in solution by combining lattice Boltzmann and molecular dynamics
- 1 November 1999
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 111 (17), 8225-8239
- https://doi.org/10.1063/1.480156
Abstract
In this paper we establish a new efficient method for simulating polymer-solvent systems which combines a lattice Boltzmann approach for the fluid with a continuum molecular dynamics (MD) model for the polymer chain. The two parts are coupled by a simple dissipative force while the system is driven by stochastic forces added to both the fluid and the polymer. Extensive tests of the new method for the case of a single polymer chain in a solvent are performed. The dynamic and static scaling properties predicted by analytical theory are validated. In this context, the influence of the finite size of the simulation box is discussed. While usually the finite size corrections scale as L^{-1} (L denoting the linear dimension of the box), the decay rate of the Rouse modes is only subject to an L^{-3} finite size effect. Furthermore, the mapping to an existing MD simulation of the same system is done so that all physical input values for the new method can be derived from pure MD simulation. Both methods can thus be compared quantitatively, showing that the new method allows for much larger time steps. Comparison of the results for both methods indicates systematic deviations due to non-perfect match of the static chain conformations.Comment: 17 pages, 12 figures, submitted to J. Chem. PhyKeywords
This publication has 39 references indexed in Scilit:
- Optimization techniques for parallel molecular dynamics using domain decompositionComputer Physics Communications, 1998
- Dynamics of polymer ''isotope'' mixtures: Molecular dynamics simulation and Rouse model analysisThe Journal of Chemical Physics, 1997
- Molecular dynamics investigation of dynamic scaling for dilute polymer solutions in good solvent conditionsThe Journal of Chemical Physics, 1992
- Translational diffusion, relaxation times, and quasi-elastic scattering of flexible chains with excluded volume and fluctuating hydrodynamic interactions: a Brownian dynamics studyMacromolecules, 1991
- A comparison between simulations and various approximations for Hookean dumbbells with hydrodynamic interactionThe Journal of Chemical Physics, 1989
- Effects of fluctuating hydrodynamic interactionThe Journal of Chemical Physics, 1983
- Inclusion of hydrodynamic interaction in polymer dynamical simulationsMacromolecules, 1981
- Conformation space renormalization of polymers. II. Single chain dynamics based on chain diffusion equation modelThe Journal of Chemical Physics, 1981
- Interpretation of dynamic scattering from polymer solutionsPolymer, 1980
- The Effect of Preaveraging the Oseen Tensor on the Characteristic Frequency in Good SolventsMacromolecules, 1980