Center for Functional Nanomaterials Seminar

I use molecular dynamics simulations to investigate nanostructured materials such as fullerenes, carbon nanotubes and amino acids. In this talk, I will present three representative current and past research efforts that highlight nanoscale agglomeration, adsorption and crystallization. Brief descriptions of the projects are provided below:
i. One of the key factors in determining the permeability of carbon nanostructures through cellular membranes is their agglomerate size. My molecular simulation results demonstrate that while uncharged nanostructures are hydrophobic, the presence of surface charge can render them hydrophilic and thus decrease the agglomerate size.
ii. Carbon nanostructures have been identified as potential hydrogen storing material. I investigated their capability for hydrogen storage through adsorption using molecular dynamics simulations and identified optimal operating conditions and modifications that would enhance storage.
iii. One of the vital steps in characterizing crystal growth from solutions is the modeling of the interactions between crystal interfaces and solute molecules in aqueous solutions. Using the amino acid glycine as a model compound I conducted molecular simulations to understand and identify the conditions that induce crystal growth and dissolution.