Seminarium "Teoria i Modelowanie Nanostruktur"

In my talk I will outline an ab initio approach to compute accurate free energy profiles of reactions with an arbitrary reaction coordinate (RC). It involves carrying out molecular dynamics simulations (MD) with geometrical constraints that define the RC. The resulting biased simulation facilitates sampling of rare events with efficiency unreachable in standard ab initio MD. Free energy landscape is obtained by thermodynamic integration from the constraint forces. I will focus on methane (CH4) and carbon dioxide (CO2) dissociative adsorption on graphene. Energetics of these reactions allow us to gain insight on CH4-CO2 exchange reactions as well as the mechanisms of graphene CVD growth from hydrocarbon precursors.