Simulation studies of excluded volume effects on polymer chain dynamics in several nonlattice models

Kranbuehl, David E.; Verdier, Peter H.; Eichinger, David C.

doi:10.1021/ma00009a045

Cited by 12 publications

(14 citation statements)

References 15 publications

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“…Simulations on the three lattice types with combinations of one and two bead motions produced a relaxation exponent around 2.6. More recent work by Kranbuehl et al 13 found similar exponents with off-lattice models, and they concluded that "equilibrium scaling exponents cannot necessarily be used for dynamical scaling." It should be noted that more realistic Brownian dynamic simulations 14 verify theoretical arguments, and the experimental literature supports the theory when hydrodynamic interactions are included, 15 so the lattice model results remain puzzling.…”

Section: Introductionmentioning

confidence: 84%

Monte Carlo Simulation of Polymer Chains with Excluded Volume on a Cubic Lattice. Local Overlap Model

Kawaguchi

1996

Polym J

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ABSTRACT:Dynamic Monte Carlo simulations of isolated chains with excluded volume using a local overlap model produce scaling laws in good agreement with theory. Local overlap increases the local flexibility of the chain while maintaining long range excluded volume, and it avoids certain complications with two bead motions. Comparisons were made for data with and without excluded volume and for data with and without end effects. It was found that the prefactors for the dynamic scaling laws can be estimated from a single simulation of a typical chain length. Also, the dimensionless ratio U=rDI

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Section: Introductionmentioning

confidence: 84%

Monte Carlo Simulation of Polymer Chains with Excluded Volume on a Cubic Lattice. Local Overlap Model

Kawaguchi

1996

Polym J

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“…This model is the same as the one used in Monte Carlo simulations. [1][2][3][4] We shall denote by N the number of interaction sites or monomers in the chain.…”

Section: Theorymentioning

confidence: 99%

“…In these studies characteristic properties of chain molecules such as radius of gyration, end-to-end distance, distribution functions between interaction sites, and thermodynamic functions are computed. [1][2][3][4] These quantities make it possible to probe the scaling behavior and conformational transitions of a polymer, an understanding of which should have implications for biological polymeric molecules and nonbiological polymers in dilute solutions, for example. In a parallel statistical mechanical development we have derived integral equations for the pair distribution functions between the interaction sites in a chain molecule.…”

Section: Introductionmentioning

confidence: 99%

Integral equation theory of single-chain polymers: Comparison with simulation data for hard-sphere and square-well chains

Gan

1999

The Journal of Chemical Physics

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The conformation of hard-sphere polymers in hard-sphere solution calculated by single-chain simulation in a many-body solvent influence functional A systematic comparison of computer simulation data for linear hard-sphere and square-well chains with the results of single-chain integral equation is reported. The single-chain integral equation is derived from the polymer Kirkwood hierarchy for site-site or pair distribution functions. Quantities compared include radius of gyration, end-to-end distance, and internal energy. We examine chain lengths up to 1000 sites for hard-sphere chains. The radius of gyration and end-to-end distance from the theory are found to agree quantitatively with Monte Carlo simulation data. Results for square-well chains with the range ϭ1.5 are compared with Monte Carlo and constant temperature molecular dynamics simulation data for chains having up to 64 sites. The radius of gyration and internal energy generally deviate from simulation data by about 10% for reduced temperatures greater than 1. The values of the radius of gyration at reduced temperatures below 1 are larger than those from simulations.

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“…In the simulations reported here, each move cycle consists of selecting a single bead of the chain at random and attempting a local move of that bead and its connecting vectors. 49,51 For a nonend bead, the attempted move is to a position obtained by rotating the selected bead about an axis passing through the centers of its immediate neighbors along the chain, through an angle chosen at random in the range ͑Ϫ, ͒ ͓Fig. 1͑b͔͒.…”

Section: Modelmentioning

confidence: 99%

“…26,45 Recently, we have reported results obtained with an off-lattice simulation model. [47][48][49][50][51][52][53][54] With this model, it is possible to use a wide range of bead movement rules, in contrast to the lattice work, where the beads are constrained to lie on vertices of the lattice, so that only a few angular geometries and rotational movements are possible. It should be noted, however, that even with the lattice constraints removed, these models are not intended to serve as models of the detailed dynamical behavior of flexible polymer chains.…”

Section: Introductionmentioning

confidence: 99%

Separating connectivity and expansion effects in polymer single chain dynamics

Kranbuehl

Verdier

1997

The Journal of Chemical Physics

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Articles you may be interested inBrownian dynamics simulations of single polymer chains with and without self-entanglements in theta and good solvents under imposed flow fields A Monte Carlo study of effects of chain stiffness and chain ends on dilute solution behavior of polymers. I. Gyration-radius expansion factorThe effect of a solid wall on polymer chain behavior under shear flow Effect of solvent quality on the conformation and relaxation of polymers via dissipative particle dynamicsThe effects of chain volume and connectivity upon the motions of flexible polymers in dilute solution have been studied by computer simulation of simple off-lattice bead-flip models of from 9 to 99 beads. Long internal relaxation times are given for free-draining chains with bead diameters from zero to 0.93 times the stick lengths. Moves are forbidden which would result either in bead overlap ͑excluded volume͒ or in one stick passing through another ͑chain connectivity͒. In the extreme case of zero bead diameter, where there is no expansion of the chains by excluded volume, the long relaxation time varies as about the 2.1 power of chain length, as opposed to the 2.0 power for similar chains without connectivity constraints. As bead diameter is increased until it equals stick length, the exponent increases to the value of 2.48 established by previous work. Over the range of bead diameters employed, the chain-length dependence of long relaxation times and translational diffusion constants can be described by the sum of two terms, the first due to chain swelling by excluded volume and consistent with the predictions of scaling theory, the second due only to chain connectivity.

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Simulation studies of excluded volume effects on polymer chain dynamics in several nonlattice models

Cited by 12 publications

References 15 publications

Monte Carlo Simulation of Polymer Chains with Excluded Volume on a Cubic Lattice. Local Overlap Model

Monte Carlo Simulation of Polymer Chains with Excluded Volume on a Cubic Lattice. Local Overlap Model

Integral equation theory of single-chain polymers: Comparison with simulation data for hard-sphere and square-well chains

Separating connectivity and expansion effects in polymer single chain dynamics

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