This is a project which is currently making use of HPC facilities at Newcastle University. It is active.
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The project focuses on developing experimentally informed molecular models of biochar to better understand CO₂ adsorption behaviour at the atomistic scale. Representative biochar structures are constructed using experimental characterisation data such as elemental composition and FTIR spectra, followed by geometry optimisation and conformational analysis. The work investigates how different surface functional groups influence CO₂ interactions and adsorption energetics on biochar surfaces.
Gaussian and LAMMPS software will be used.
The computational tools and techniques used include density functional theory (DFT), classical molecular dynamics (MD) simulations, reduced density gradient–non-covalent interaction (RDG-NCI) analysis, molecular electrostatic potential (ESP) mapping, and natural bond orbital (NBO) analysis. The overall aim is to develop more structurally realistic biochar models and improve understanding of structure–property relationships relevant to carbon capture applications.’