Force field parameters for polarizable coarse-grained (CG) supra-atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine-grained (FG) CH(2)r united atoms of the cyclohexane ring, and one representing three FG CH(2)r united atoms. Electronic polarizability is represented by a massless charge-on-spring particle connected to each CG b...

We calculate the length distribution of linear micelles modeled as living bead-spring chains from a simple mesoscopic model. Within the framework of statistical mechanics an expression for the free energy is used. For the case of Rouse chains the length distribution and rheological properties we evaluate as functions of the micellar concentration, the scission energy, and the strength of an app...

The dynamics of ring polymer melts are studied via molecular simulations the Kremer–Grest bead-spring model. Rouse mode analysis is performed in comparison with linear polymers by changing chain length. Rouse-like behavior observed quantifying length dependence relaxation time, whereas a crossover from to reptation polymers. Furthermore, non-Gaussian parameters monomer bead displacement and cen...

It is shown how the phase-space kinetic theory of polymeric liquid mixtures leads to a set of extended Maxwell-Stefan equations describing multicomponent diffusion. This expression reduces to standard results for dilute solutions and for undiluted polymers. The polymer molecules are modeled as flexible bead-spring structures. To obtain the Maxwell-Stefan equations, the usual expression for the ...

A multi-resolution bead-spring model for polymer dynamics is developed as a generalization of the Rouse model. A polymer chain is described using beads of variable sizes connected by springs with variable spring constants. A numerical scheme which can use different timesteps to advance the positions of different beads is presented and analyzed. The position of a particular bead is only updated ...

Studying the statistical and dynamic behavior of semiflexible polymers under complex conditions generally requires discretizing the polymer into a sequence of beads for purposes of simulation. We present a novel approach for generating coarse-grained, discretized polymer models designed to reproduce the polymer statistics at intermediate to long lengths. Our versatile model allows for an arbitr...