A soft effective segment representation of semidilute polymer solutions
- 1 November 2007
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 127 (17), 171102
- https://doi.org/10.1063/1.2803421
Abstract
A coarse-grained effective segment description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and nonbonded effective segments. The number of segments is chosen such that the segment density does not exceed their overlap threshold, allowing polymer concentrations to be explored deep into the semidilute regime. This quantitative effective segment description is shown to preserve known scaling laws of polymer solutions and provides accurate estimates of amplitudes, while leading to a orders-of-magnitude increase in the simulation efficiency and allowing analytic calculations of structural and thermodynamic properties.Keywords
This publication has 14 references indexed in Scilit:
- Multiscale Coarse Graining of Diblock Copolymer Self-Assembly: From Monomers to Ordered MicellesPhysical Review Letters, 2006
- Coarse-graining diblock copolymer solutions: a macromolecular version of the Widom–Rowlinson modelMolecular Physics, 2005
- Corrections to scaling and crossover from good- to θ-solvent regimes of interacting polymersThe Journal of Chemical Physics, 2005
- Beware of density dependent pair potentialsJournal of Physics: Condensed Matter, 2002
- Accurate effective pair potentials for polymer solutionsThe Journal of Chemical Physics, 2001
- Mean-field fluid behavior of the Gaussian core modelPhysical Review E, 2000
- Integral Equation Theories of the Structure, Thermodynamics, and Phase Transitions of Polymer FluidsAdvances in Chemical Physics, 1997
- Monte Carlo Simulation of Off-Lattice Polymer Chains: Effective Pair Potentials in Dilute SolutionMacromolecules, 1994
- New type of cluster theory for molecular fluids: Interaction site cluster expansionThe Journal of Chemical Physics, 1975
- Statistical Mechanics of Dilute Polymer Solutions. IIThe Journal of Chemical Physics, 1950