Publication Type:

Conference Proceedings

Source:

International Conference on Advanced Materials for Clean Energy and Health Applications (AMCEHA-2019), University of Jaffna, Sri Lanka (2019)

Abstract:

Semi-empirical (PM6) simulations of the interactions between edge-functionalized graphene oxide (GO) sheets and bisphenol A (BPA) are reported. A lattice containing 59 hexagonal cells (C150H34), with one of the edges modified by carbonyl/carboxyl groups, is used to examine interactions with BPA. It is seen that the hydrogen/oxygen atoms of the phenolic group(s) of BPA interact primarily with the oxygen atoms of the carbonyl/carboxyl groups or the hydrogen atoms of the carboxyl group/graphene edges. These interactions are predominantly polar and non-covalent in nature, e.g., hydrogen bonds, in addition to dispersion. Optimized structures, charges and the corresponding interaction energies (DH2) are presented.

Cite this Research Publication

Vinoj Vasu and Rangarajan, M., “Semi-Empirical Simulations of Interactions between Edge Functionalized Graphene Oxide and Bisphenol A”, International Conference on Advanced Materials for Clean Energy and Health Applications (AMCEHA-2019). University of Jaffna, Sri Lanka, 2019.