**Conformation and diffusion behavior of ring polymers in solution: A
comparison between molecular dynamics, multiparticle collision dynamics,
and lattice Boltzmann simulations**

GA Hegde and JF Chang and YL Chen and R Khare, JOURNAL OF CHEMICAL PHYSICS, 135, 184901 (2011).

DOI: 10.1063/1.3656761

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. The ratio of diffusivities of ring and linear
polymers is observed to be close to that predicted by perturbation
calculations based on the Kirkwood hydrodynamic theory. (C) 2011
American Institute of Physics. **doi: 10.1063/1.3656761**

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