Modern Developments Using Molecular Simulation to Predict the Physical and Mechanical Properties of Polybenzoxazines

I. Hamerton*, B. J. Howlin

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter in a book

Abstract

The use of molecular simulation techniques in connection with structural polymers is now becoming more widely accepted and is employed as a legitimate way to not only visualize complex structures, but also to replicate empirically determined parameters. In this chapter, the authors present the state-of-the-art uses of molecular simulation (molecular mechanics and molecular dynamics) based on some 24 years of practical experience in the field.

Original languageEnglish
Title of host publicationAdvanced and Emerging Polybenzoxazine Science and Technology
PublisherElsevier Inc.
Pages111-129
Number of pages19
ISBN (Electronic)9780128041857
ISBN (Print)9780128041703
DOIs
Publication statusPublished - 1 Feb 2017

Keywords

  • Molecular dynamics
  • Molecular mechanics
  • Molecular modeling
  • Molecular simulation
  • Property prediction

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