Research Projects

The Lennard-Jones (LJ) potential is a popular tool for modeling non-bonded interactions, but it has been found to be inaccurate in long-range and short-range interactions. An improved LJ potential (ILJ) with atom-atom, atom-bond, and bond-bond formulations was suggested by Pirani and co-workers to improve accuracy and computational cost. This proposal aims to investigate the adsorption features of noble gases and diatomic gas molecules on graphynes, a class of carbon membranes with sp and sp² hybridized carbons. Graphynes (GYs) are carbon membranes with sp and sp² hybridized carbons, which have been suggested as useful substrates for water desalination, energy storage, and catalysis. Large-scale simulations of GYs require accurate intermolecular force fields. The proposal focuses on developing atom-bond formulations of the ILJ potential for probing the adsorption of noble gases and diatomic gas molecules on graphynes, using these formulations for large-scale simulations using particle swarm optimization, predicting adsorbed and intercalated cluster configurations, and designing smart membranes based on GYs with desired structure-property relationships. The proposed approach uses first-principles computations on model complexes as benchmarks and the PSO algorithm for global optimization of adsorbed clusters in the size range 2-30. Intercalation within bilayers and van der Waals heterostructures of graphene and GYs is also investigated.