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Self-assembly of nanostructured materials

We perform molecular dynamics (MD) simulations to investigate the self-assembly of diverse shaped amd sized nanostructured materials such as carbon nanotubes, graphenes, cavitands, nanorings and peptides. The detailed insight into the self-assembly processes are usually gained by potential-of-mean force calculations, which helps in exploring the binding free energy as well as enthalpic, entropic and solvent-mediated energy contributions.

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Conformational changes

As a consequent effect to self-assembly process, we analyze the conformational changes induced within flexible molecules such as hydrocarbon chains or peptides trapped within the nanoconfinements or within rigid structures such as graphenes and carbon nanotubes.

Material design

We are currently working to design optimized carbon-based nanostructured materials to selectively capture CO2 from the diverse flue gas mixtures. We also utilize bottom-up self-assembly approach to design novel nanostructured materials for various applications.

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