title: Molecular Model for HNBR with Tunable Cross-Link Density.
abstract: We introduce a chemically inspired, all-atom model of hydrogenated nitrile butadiene rubber (HNBR) and assess its performance 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, that is, 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 Simulations" (OPLS-AA). In this paper, first, we assess the use of OPLS-AA in our models, especially using NBR bulk properties, and second, we 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 monomer composition and cross-link density are obtained.
authors.affiliation: Department of Physics and ‡Department of Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London , London SW7 2AZ, U.K.
authors.forename: N
authors.identifier: 0000-0002-2913-7030
authors.initials: N
authors.lastname: Molinari
authors.affiliation: Department of Physics and ‡Department of Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London , London SW7 2AZ, U.K.
authors.forename: M
authors.identifier: 0000-0002-1620-3879
authors.initials: M
authors.lastname: Khawaja
authors.affiliation: Department of Physics and ‡Department of Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London , London SW7 2AZ, U.K.
authors.forename: A P
authors.initials: AP
authors.lastname: Sutton
authors.affiliation: Department of Physics and ‡Department of Materials, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London , London SW7 2AZ, U.K.
authors.forename: A A
authors.initials: AA
authors.lastname: Mostofi