Modelling water diffusion in plasticizers: development and optimization of a force field for 2,4-dinitroethylbenzene and 2,4,6-trinitroethylbenzene-Reference-Cited by-同舟云学术

Modelling water diffusion in plasticizers: development and optimization of a force field for 2,4-dinitroethylbenzene and 2,4,6-trinitroethylbenzene

Published:2018 Issue:11 Volume:8 Page:5728-5739
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Richards Lisa A.¹²³⁴^ORCID,Nash Anthony⁵⁶⁷⁴,Willetts Andrew⁸⁴,Entwistle Chris⁸⁴,de Leeuw Nora H.¹²³⁴⁹^ORCID

Affiliation:

1. Department of Chemistry

2. University College London

3. London WC1H 0AJ

4. UK

5. Department of Physiology Anatomy and Genetics

6. University of Oxford

7. Oxford

8. Atomic Weapons Establishment

9. School of Chemistry

Abstract

A classical all-atom force field has been developed for the plasticizer molecules 2,4,6-trinitroethylbenzene and 2,4-dinitroethylbenzene which can be used to investigate properties and energetic output of nitrocellulose-based propellants and binders.

Funder

Engineering and Physical Sciences Research Council

Atomic Weapons Establishment

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/RA/C7RA12254C

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5. A.Garvey and D. W.Price , Energetic Plasticizer Evaluation in Cast-Cured Polymer Based Explosives (PBXs) , 2014

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