UNDERSTANIDNG MOLECULAR TRANSPORT IN CARBON NANOTUBES Pengyu Ren. Department of Biomedical Engineering, University of Texas at Austin With only two atomic polarizability parameters, we are able to reproduce the molecular polarizability tensors of a series aromatic compounds including carbon nanotubes
Benzene
Naphthalene
Anthracene
Nanotube (3,3)
Expt Expt Model Expt Expt Model Expt Expt DFT(B3LYP/6-31G*) Model DFT(B3LYP/6-31G*) DFT(B3LYP/6-31+G*) Model
ax 11.70 12.26 12.00 20.20 22.20 22.08 35.20 44.70 38.65 33.78 59.65 64.45 63.82
ay 11.70 12.26 12.00 18.80 18.20 18.41 25.60 25.80 21.65 24.42 39.06 47.33 42.88
az 5.72 6.66 6.67 10.70 7.30 9.94 15.20 9.80 6.51 13.25 39.06 47.33 42.88
REMD simulations show that poly gly-lac may exist in both left-handed (a) or right-handed (b) helical conformations in solution. While poly lys-lac (c) is more likely to adopt an extended polyproline II structure.
(a)
(b)
(c)
