### Abstract

We have studied the effect of chain topology on the structural properties and diffusion of polymers in
a dilute solution in a good solvent. Specifically, we have used three different simulation techniques
to compare the chain size and diffusion coefficient of linear and ring polymers in solution. The polymer
chain is modeled using a bead-spring representation. The solvent is modeled using three different
techniques: molecular dynamics (MD) simulations with a particulate solvent in which hydrodynamic
interactions are accounted through the intermolecular interactions, multiparticle collision dynamics
(MPCD) with a point particle solvent which has stochastic interactions with the polymer, and the
lattice Boltzmann method in which the polymer chains are coupled to the lattice fluid through friction.
Our results show that the three methods give quantitatively similar results for the effect of chain
topology on the conformation and diffusion behavior of the polymer chain in a good solvent.

Original language | English |
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Pages (from-to) | 184901 |

Journal | J. Chem. Phys. |

State | Published - Nov 8 2011 |

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## Cite this

Hegde, G., Chang, J., Chen, Y., & Khare, R. (2011). Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics and lattice Boltzmann simulations.

*J. Chem. Phys.*, 184901.