Tag: graphene oxide

Papers

New Paper: “Nanomaterial functionalization modulates hard protein corona formation: Atomistic simulations applied to graphitic materials”

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In this work, we demonstrate to atomic precision the structural origins of protein corona formation due to adsorption, driven only by the choice of functional groups on a graphitic material. Using graphene-oxide (GO) and double-clickable azide- and alkyne-double functionalised graphene oxide (C2GO) sheets, we study the adsorption of apolipoprotein c-3 …

Papers

New Paper: “Accurate large scale modelling of graphene oxide: Ion trapping and chaotropic potential at the interface”

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In this work, we address the limitations in the performance of using generalised forcefields in molecular dynamics simulations for exotic materials such as graphene. We achievethis through ad hoc molecular dynamics forcefield parameterisation using density functional theory (DFT) calculations of a 1000 atom graphene-oxide (GO) system. The resulting forcefield parameters …