Molecular Dynamics Simulation Insight Into Two-Component Solubility Parameters of Graphene and Thermodynamic Compatibility of Graphene and Styrene Butadiene Rubber
作者： Runguo Wang , Wei Wang , Liqun Zhang , Sizhu Wu , Yanlong Luo
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摘要: The effect of the number layers, various defects and functional groups on solubility parameter graphene was studied through molecular dynamics (MD) simulation. We predigested three-component Hansen parameters (δD, δP, δH) to two-component (δvdW, δele), functionalized by different groups, such as hydroxyl, carboxyl, amino, methyl epoxy with grafting ratios were obtained. Further, graphene/styrene butadiene rubber (SBR) composites constructed investigate components compatibility. It found that had strong impact graphene, whereas layers a negligible effect. Two-component proven be able predict compatibility SBR. Additionally, common multifunctional also inve...
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