A molecular model for HNBR with tunable cross-link density
File(s)
Supporting information
Published version
Author(s)
khawaja
molinari
sutton, AP
Mostofi, AA
Type
Journal Article
Abstract
We introduce a chemically-inspired, all-atom model of HNBR and assess its perfor-
mance by computing the mass density and glass transition temperature as a function
of cross-link density in the structure. Our HNBR structures are created by a procedure
that mimics the real process used to produce HNBR, i.e., saturation of the carbon-
carbon double bonds in NBR, either by hydrogenation or by cross-linking. The atomic
interactions are described by the all-atom “Optimized Potentials for Liquid Simula-
tions" (OPLS-AA). In this paper we: first assess the use of OPLS-AA in our models,
especially using NBR bulk properties, and second evaluate the validity of the proposed
model for HNBR by investigating mass density and glass transition as a function of
the tunable cross-link density. Experimental densities are reproduced within 3% for
both elastomers, and qualitatively correct trends in the glass transition temperature as
a function of the monomer composition and cross-link density are obtained.
mance by computing the mass density and glass transition temperature as a function
of cross-link density in the structure. Our HNBR structures are created by a procedure
that mimics the real process used to produce HNBR, i.e., saturation of the carbon-
carbon double bonds in NBR, either by hydrogenation or by cross-linking. The atomic
interactions are described by the all-atom “Optimized Potentials for Liquid Simula-
tions" (OPLS-AA). In this paper we: first assess the use of OPLS-AA in our models,
especially using NBR bulk properties, and second evaluate the validity of the proposed
model for HNBR by investigating mass density and glass transition as a function of
the tunable cross-link density. Experimental densities are reproduced within 3% for
both elastomers, and qualitatively correct trends in the glass transition temperature as
a function of the monomer composition and cross-link density are obtained.
Date Issued
2016-11-14
Date Acceptance
2016-11-14
Citation
Journal of Physical Chemistry B, 2016, 120 (49), pp.12700-12707
ISSN
1520-6106
Publisher
American Chemical Society
Start Page
12700
End Page
12707
Journal / Book Title
Journal of Physical Chemistry B
Volume
120
Issue
49
Copyright Statement
© 2016 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
Sponsor
Baker Hughes Limited
Baker Hughes Limited
Engineering and Physical Sciences Research Council
Grant Number
Agreement No: 6-55834
Agreement No: 6-54131
EP/G036888/1
Subjects
03 Chemical Sciences
09 Engineering
02 Physical Sciences
Publication Status
Published