On the structure and rejection of ions by a polyamide membrane in pressure-driven molecular dynamics simulations

摘要

Pressure-driven molecular dynamics simulations were carried out to investigate both structural and transport properties of a sodium chloride solution through a highly cross-linked polyamide membrane. Transport properties were characterized from the calculation of water permeability and salt rejection while the local structure was analyzed through hydration number, hydrogen bond number and radial distribution functions. (C) 2015 Elsevier B.V. All rights reserved.