Published September 1, 2017 | Version v1
Journal article Metadata-only

Transferability of Polymer Chain Properties between Coarse-Grained and Atomistic Models of Natural Rubber Molecule Validated by Molecular Dynamics Simulations

Creators

  • 1. Department of Physics, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand)
  • 2. Computational Biomodelling Laboratory for Agricultural Science and Technology (CBLAST), Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand)

Description

In this study, we have successfully parameterized the coarse-grained (CG) model of cis -1,4-polyisoprene (main component of natural rubber) based on the MARTINI force field. An isoprene monomer is mapped into one bead of CG model. The structure, bulk and thermodynamics properties of cis -1,4-polyisoprene with new CG model are well comparable to the atomistic simulation model and experiment. Our CG model of cis -1,4-polyisoprene will be helpful to study in the advanced rubber nanocomposite materials. (paper)

Availability note (English)

Available from http://dx.doi.org/10.1088/1742-6596/901/1/012096

Additional details

Identifiers

DOI
10.1088/1742-6596/901/1/012096;

Publishing Information

Journal Title
Journal of Physics. Conference Series (Online)
Journal Volume
901
Journal Issue
1
Journal Page Range
[5 p.]
ISSN
1742-6596

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
49067201
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
COMPARATIVE EVALUATIONS; MOLECULAR DYNAMICS METHOD; MOLECULES; MONOMERS; NANOCOMPOSITES; NATURAL RUBBER; POLYISOPRENE; SIMULATION; THERMODYNAMICS
Descriptors DEC
CALCULATION METHODS; ELASTOMERS; EVALUATION; MATERIALS; NANOMATERIALS; ORGANIC COMPOUNDS; ORGANIC POLYMERS; POLYMERS; RUBBERS