Harder Edward, Walters D Eric, Bodnar Yaroslav D, Faibish Ron S, Roux Benoît
Department of Biochemistry and Molecular Biology, Center for Integrative Science, University of Chicago, Illinois, 60637, USA.
J Phys Chem B. 2009 Jul 30;113(30):10177-82. doi: 10.1021/jp902715f.
Molecular dynamics (MD) simulations are used to investigate the properties of an atomic model of an aromatic polyamide reverse osmosis membrane. The monomers forming the polymeric membrane are cross-linked progressively on the basis of a heuristic distance criterion during MD simulations until the system interconnectivity reaches completion. Equilibrium MD simulations of the hydrated membrane are then used to determine the density and diffusivity of water within the membrane. Given a 3 MPa pressure differential and a 0.125 microm width membrane, the simulated water flux is calculated to be 1.4x10(-6) m/s, which is in fair agreement with an experimental flux measurement of 7.7x10(-6) m/s.
分子动力学（MD）模拟用于研究芳香族聚酰胺反渗透膜原子模型的特性。在MD模拟过程中，形成聚合物膜的单体根据启发式距离标准逐步交联，直到系统互连完成。然后，对水合膜进行平衡MD模拟，以确定膜内水的密度和扩散率。在3 MPa的压差和0.125微米宽的膜条件下，计算得出模拟水通量为1.4×10⁻⁶ m/s，这与7.7×10⁻⁶ m/s的实验通量测量结果相当吻合。
