skip to main content
Language:
Search Limited to: Search Limited to: Resource type Show Results with: Show Results with: Search type Index

Highly Cross-Linked Epoxy Resins:  An Atomistic Molecular Dynamics Simulation Combined with a Mapping/Reverse Mapping Procedure

Macromolecules, 2007-10, Vol.40 (22), p.8104-8113 [Peer Reviewed Journal]

Copyright © 2007 American Chemical Society ;2007 INIST-CNRS ;ISSN: 0024-9297 ;EISSN: 1520-5835 ;DOI: 10.1021/ma070702+ ;CODEN: MAMOBX

Full text available

Citations Cited by
  • Title:
    Highly Cross-Linked Epoxy Resins:  An Atomistic Molecular Dynamics Simulation Combined with a Mapping/Reverse Mapping Procedure
  • Author: Komarov, Pavel V ; Yu-Tsung, Chiu ; Shih-Ming, Chen ; Khalatur, Pavel G ; Reineker, Peter
  • Is Part Of: Macromolecules, 2007-10, Vol.40 (22), p.8104-8113
  • Description: This paper presents a new computational method for simulating polymer network formation. There are four separate procedures involved in the methodology for this multiscale simulation:  (i) mapping of the polymerizing monomers onto a coarse-grained model, (ii) cross-linking the monomers by applying Monte Carlo simulation to the coarse-grained model, (iii) reverse mapping of the coarse-grained model to a fully atomistic representation, and (iv) simulation of the atomistic model through standard molecular dynamics technique. Molecular dynamics simulations and experimental studies are carried out to check the algorithm on the basis of the determination of the physical properties of the cycloaliphatic epoxy resin which is prepared from 3,4-epoxycyclohexylmethyl-3,4-epoxycyclohexanecarboxylate as resin monomers and 4-methylhexahydrophthalic anhydride as curing agents. Depending on the effective conversion and temperature, we determine the density, the glass transition temperature, and the thermal expansion coefficient of the cross-linked epoxy system. An increase in the degree of cross-linking is found to increase the glass transition temperature. Good agreement between computer simulation and experimental results is achieved for highly cross-linked networks, thereby showing that the simulation model is basically valid.
  • Publisher: Washington, DC: American Chemical Society
  • Language: English;Russian
  • Identifier: ISSN: 0024-9297
    EISSN: 1520-5835
    DOI: 10.1021/ma070702+
    CODEN: MAMOBX
  • Source: Alma/SFX Local Collection
Back to results list
INSPIRE LIBRARY - TON DUC THANG UNIVERSITY (84-028) 37 755 057 Feedback
19 Nguyen Huu Tho St. Dist.7, HCM thuvien@tdtu.edu.vn

Copyright © 2017 INSPIRE LIBRARY - TON DUC THANG UNIVERSITY

Searching Remote Databases, Please Wait