Paper Citing NAMD - Abstract
Liu Jian; Fan Jian-Fen
Relationship between the Permeation-Diffusion Parameters of a Single-File Channel
CHINESE PHYSICS LETTERS, 29 Art. No. 010502, JAN 2012
Two sets of widely used parameters can describe the molecular permeation through a nanochannel. One is permeation rate.. and its diffusion D-n, and the other is flow and net flux. We establish a relationship between the two sets for a single-file nanochannel, as well as its dependence on the temperature and pressure difference between the two ends of a single-file channel, based on the Brownian motion theories and verified with molecular dynamics simulations for the water diffusion in a transmembrane (6,6) armchair carbon nanotube. Simulation results are in excellent agreement with our predictions.
