Get access
Advertisement

Multicentered Gaussian-based potentials for coarse-grained polymer simulations: Linking atomistic and mesoscopic scales

Authors

  • Giuseppe Milano,

    Corresponding author
    1. Dipartimento di Chimica, Università di Salerno, Via Salvador Allende, I-84081 Baronissi, Salerno, Italy
    2. International University Bremen, P.O. Box 750561, D-28725 Bremen, Germany
    • Dipartimento di Chimica, Università di Salerno, Via Salvador Allende, I-84081 Baronissi, Salerno, Italy
    Search for more papers by this author
  • Sylvain Goudeau,

    1. International University Bremen, P.O. Box 750561, D-28725 Bremen, Germany
    Search for more papers by this author
  • Florian Müller-Plathe

    1. International University Bremen, P.O. Box 750561, D-28725 Bremen, Germany
    Search for more papers by this author

Abstract

A new analytical form for bond and angle potentials suitable for obtaining mesoscale effective force fields from target distributions is reported. Applications to realistic coarse-grained models of atactic polystyrene and polyamide-6,6 are described. The potential optimization procedure, despite its simplicity, allows the accurate reproduction of the target atomistic distributions. The procedure has been validated for both bond and angle potentials. Nonbonded numerical potentials have been optimized by pressure-corrected iterative Boltzmann inversion. Thus, the proposed coarse-graining strategy consists of hybrid analytical and numerical contributions to the mesoscale polymer force field. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 871–885, 2005

Get access to the full text of this article

Ancillary