Paper Citing NAMD - Abstract
Dendzik, Z.; Gorny, K.; Kosmider, M.; Zurek, S.
CONFINEMENT SIZE EFFECT IN DIPOLAR RELAXATION OF GLYCEROL MOLECULES CLUSTER ENCAPSULATED INSIDE CARBON NANOTUBES - COMPUTER SIMULATION STUDY
REVIEWS ON ADVANCED MATERIALS SCIENCE, 23:42-51, MAR 2010
We have carried out a fully atomistic molecular dynamics simulation to study dipolar relaxation of glycerol molecules encapsulated in a single-walled carbon nanotube and to compare it with the dipolar relaxation of a free (unconfined) cluster of glycerol molecules. We have calculated the dielectric relaxation spectra of these systems and discussed the effect of confinement on the relaxation time and the shape of the relaxation spectra of glycerol molecules.
