Paper Citing NAMD - Abstract
Kiani, F.; Khosravi, T.; Moradi, F.; Rahbari, P.; Aghaei, M. J.; Arabi, M.; Tajik, H.; Kalantarinejad, R.
Computational Investigation of Carbon Nanotubes-Enhanced Membrane for Water Desalination Based on Flux and Rejection Characteristics
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11:1237-1243, MAY 2014
In current study, pressure-driven water flow through an arrangement of carbon nanotubes (CNTs) inside a silicon matrices is examined using non-equilibrium molecular dynamics (MD) simulations. The effects of different parameters such as CNT type (armchair (n, n), zigzag (n, 0) and chiral (m, n)), CNT diameter (ranging between 8.1 to 21.7 nm) and pressure gradient (ranging between 0.08 to 2 (10(14) Pa/m)) on water transport through CNTs and salt rejection (membrane performance) were investigated. The results show that armchair CNTs with the diameter of 1.1 nm at pressure gradient of 0.6 (10(14) Pa/m) exhibit the highest permeation flux and ion rejection.
