Development of Surface Functionalized Graphene for Applications in Advanced Biofilters and Sensors

Abstract

Real-time detection is indispensable in the fight against SARS-CoV-2, particularly with the absence of effective drugs and coherent duration of protection offered by vaccines. Two dimensional (2D) materials have recently emerged as promising platforms for biomedical sensors since they provide high surface area and a wide range of tunable electronic and mechanical properties. Surface functionalized graphene with three antiviral molecules, Cepharanthine, Hypericin, and Ergoloid is investigated for it's potential as SARS-CoV-2 sensor. The study is conducted by the means of the first-principal approach, molecular dynamics simulations, and experimental methodologies. The assessment of the surface functionalization started with obtaining binding energy, charge transfer and electrical properties of the three systems after adsorption. Moreover, the adsorption process with a higher number of molecules, larger system size, implicit solvation, and three different temperatures was studied using molecular dynamics simulations. Then, several force fields were considered to judge the most suitable set of parameters for the systems. Furthermore, using experimental methods graphene functionalized foams were obtained. SEM, XRD, FTIR, and EDS were used to verify the surface functionalization with such comprehensive understanding, we conclude that stable surface functionalization of any of these three antiviral molecules would be achieved and can be used for developing highly sensitive sensing or filtering platforms for the SARS-CoV-2 virus.

Date of Award	Jun 2022
Original language	American English