Reports: G6
45792-G6 Understanding Molecular Transport in Carbon Nanotubes
We have been investigating the solvation of a fullerene (C60) molecule in water. The C60 is an aromatic molecule with high polarizabilities. We have constructed a polarizable atomic multipole electrostatic model for the C60. This model is capable of describing the electrostatic interactions and polarization response via polarizable point multipoles. This model will allow us to perform molecular dynamics simulations of fullerene solvation in water, utilizing the polarizable AMOEBA water model.
We have also continued with the theoretical study of the synthetic polydepsipeptides. The aim is to obtain the theoretical CD spectrum for this novel molecule. The experimental CD spectrum is difficult to interpret due t the novel functional group on the peptide backbone. We are exploring time-dependent DFT as a tool to compute the CD spectrum of small peptides.
Overall, our research results have demonstrated that a simple classical model is effective in modeling the electrostatic response of nano structures to external field. Novel foldamers based depsipeptide have been suggested from molecular simulations. Theoretical study will help us fully characterize this family of materials.
The PRF starter grant greatly facilitated the establishment of my research program at the beginning of my academic career. With the financial support provided by ACS PRF, the graduate and undergraduate students were able to focus on the research and made important progress.
