Effect of nanoconfinement on kinetics of cross-linking reactions: A molecular simulation study

Po-Han Lin, Swapnil C Kohale, Rajesh Khare

Research output: Contribution to journalArticle

Abstract

We have used molecular dynamics simulations to study the effect of nano-confinement on the kinetics of cross-linking reactions. Specifically, a bead-spring model is used to carry out reactive molecular dynamics simulations of the autocatalytic epoxy curing reactions. In this simple model, if two colliding molecules arrive in spatial proximity, they react to form a new bond with a specified probability. The kinetics of the reaction in the bulk was compared with that in a cylindrical pore. Our simulations show that confinement leads to an increase in both the translational mobility of the beads as well as the average displacement undergone by the beads from their initial position to the position of reaction. The net result of these opposing factors is that the rate of curing reaction in the confinement is quantitatively similar to that in the bulk. We also observed heterogeneity of reaction rates in the confined system. As compared to the reaction rate in the bulk, the reaction r
Original languageEnglish
Pages (from-to)12348–12355
JournalJ. Phys. Chem. B
StatePublished - Oct 6 2011

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