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

I. Hamerton; B. J. Howlin

doi:10.1016/B978-0-12-804170-3.00008-1

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 proceeding › Chapter in a book

1 Citation (Scopus)

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 language	English
Title of host publication	Advanced and Emerging Polybenzoxazine Science and Technology
Publisher	Elsevier Inc.
Pages	111-129
Number of pages	19
ISBN (Electronic)	9780128041857
ISBN (Print)	9780128041703
DOIs	https://doi.org/10.1016/B978-0-12-804170-3.00008-1
Publication status	Published - 1 Feb 2017

Keywords

Molecular dynamics
Molecular mechanics
Molecular modeling
Molecular simulation
Property prediction

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AU - Howlin, B. J.

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KW - Molecular mechanics

KW - Molecular modeling

KW - Molecular simulation

KW - Property prediction

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M3 - Chapter in a book

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EP - 129

BT - Advanced and Emerging Polybenzoxazine Science and Technology

PB - Elsevier Inc.

ER -

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

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Keywords

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