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All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression

Heyden, S. and Ortiz, M. and Fortunelli, A. (2016) All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression. Polymer, 106 . pp. 100-108. ISSN 0032-3861. http://resolver.caltech.edu/CaltechAUTHORS:20161121-081314774

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Abstract

We present an approach to model the mechanical response of multiphase segregated polyurea under large quasistatic uniaxial compression. The approach is based on a two-step procedure. We first conduct all-atom NVE molecular dynamics simulations of the fully-mixed and hard phases of polyurea. We then put forth a model of hard-phase activation based on Taylor, or meanfield, averaging and compute the composite response. The predictions of the present approach, with or without Taylor averaging, show remarkable agreement with data from plate-impact experiments.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.polymer.2016.10.053DOIArticle
http://www.sciencedirect.com/science/article/pii/S0032386116309752PublisherArticle
ORCID:
AuthorORCID
Fortunelli, A.0000-0001-5337-4450
Additional Information:© 2016 Elsevier Ltd. Received 10 August 2016, Revised 13 October 2016, Accepted 27 October 2016, Available online 28 October 2016.
Group:GALCIT
Subject Keywords:All-atom molecular dynamics; Microphase segregated polyurea; Hard phase activation
Record Number:CaltechAUTHORS:20161121-081314774
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20161121-081314774
Official Citation:S. Heyden, M. Ortiz, A. Fortunelli, All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression, Polymer, Volume 106, 5 December 2016, Pages 100-108, ISSN 0032-3861, http://dx.doi.org/10.1016/j.polymer.2016.10.053. (http://www.sciencedirect.com/science/article/pii/S0032386116309752)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72180
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:21 Nov 2016 19:42
Last Modified:31 Mar 2017 01:45

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