biostudies-literatureUnknown14(53)Wang RHildebrand (<i>δ</i> _T) and Hansen (<i>δ</i> _D, <i>δ</i> _P, <i>δ</i> _H) solubility parameters are important indexes to predict the compatibility of components intuitively. Currently, almost all the experiments only measured the solubility parameters of the pristine graphene. Therefore, there is a lack of quantitative relationship between the surface chemistry of graphene and solubility parameters, resulting in no theoretical guidance for the surface modification of graphene. In this work, three-dimensional Hansen solubility parameters are converted to two-dimensional solubility parameters. Hildebrand and two-dimensional solubility parameters of six functionalized graphene as a function of grafting ratio are calculated by molecular dynamics (MD) sRSC advances39081-39093https://www.ebi.ac.uk/biostudies/studies/S-EPMC11629941biostudies-literatureQuantitative relationship between surface chemistry of graphene and compatibility with rubbers established by two-dimensional solubility parameters.PMC11629941Wang RRen ZYi MYang RLuo YZhang BLu QfalseQuantitative relationship between surface chemistry of graphene and compatibility with rubbers established by two-dimensional solubility parameters.Hildebrand (<i>δ</i> _T) and Hansen (<i>δ</i> _D, <i>δ</i> _P, <i>δ</i> _H) solubility parameters are important indexes to predict the compatibility of components intuitively. Currently, almost all the experiments only measured the solubility parameters of the pristine graphene. Therefore, there is a lack of quantitative relationship between the surface chemistry of graphene and solubility parameters, resulting in no theoretical guidance for the surface modification of graphene. In this work, three-dimensional Hansen solubility parameters are converted to two-dimensional solubility parameters. Hildebrand and two-dimensional solubility parameters of six functionalized graphene as a function of grafting ratio are calculated by molecular dynamics (MD) s2024-01-01T00:00:00Z2024 Dec2025-04-04T02:33:29.533Z2025-04-04T02:33:29.533ZS-EPMC116299413966424510.1039/d4ra08062a