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Simulation on gas permeation properties of polyimide hybrid membranes for CO2/N2

Authors： ZHU Nana, GAO Huiyuan?

Units： College of Chemical Engineering, North China University of Science and Technology, Tangshan 063009

KeyWords： Molecular simulation; The Hybrid Membrane; Polyimide; Gas permeation properties; CO2/N2

ClassificationCode：TQ028.8

year,volume(issue):pagination： 2016,36(6):47-52

Abstract：

Using the molecular mechanics, molecular dynamics and the grand canonical Monte Carlo method, the gas permeation properties of Hybrid Polyimide membranes (PI) were studied by using the PMDA-ODA as the basic simulation unit, the nano-particles SiO2 as the dopant and the COMPASS force field as the potential energy model. In order to construct a polymer chain with 20 monomers, a polymer chain structure model with similar experimental data is obtained by a series of optimization process. The solubility coefficient, diffusion coefficient and permeability coefficient of CO2 and N2 in PI polymer were obtained by molecular dynamics calculation, and the X-ray diffraction (XRD) was used to determine the true structure of the polymer, and the hydrogen bonds between the molecules and SiO2 in the polymer matrix were able to stabilize the particles, and the calculation of free volume and other parameters, the permeability and separation performance of PI membranes doped with SiO2 particles is better than that of pure PI membrane for CO2.

Funds：

项目基金：河北省自然科学基金资助项目（B2014209258）。

AuthorIntro：

作者简介：朱娜娜(1991-)，女，河北邢台人，华北理工大学硕士生，研究方向为膜制备与模拟研究，

Reference：

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