Molecular simulation of gas permeability: poly(2,6-dimethyl-1,4-phenylene oxide) |
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| Affiliation: | 1. Laboratoire de Spectroscopie et Dynamique Moléculaire, École Nationale Supérieure d’Ingénieurs de Tunis, University of Tunis, Tunisia;2. Department of Physics, Deanship of the Common First Year, Umm Al-Qura University, Makkah Almukarramah, Saudi Arabia;3. Laboratoire de Spectroscopie et Dynamique Moléculaire, GRePAA, Faculté des Sciences de Bizerte, University of Carthage, Tunisia;4. Sorbonne Université, Observatoire de Paris, Université PSL, CNRS, LERMA, Meudon F-92190, France;1. School of System Design and Intelligent Manufacturing, Southern University of Science and Technology, Shenzhen 518055, China;2. Division of Advanced Engineering Materials, Guangzhou HKUST Fok Ying Tung Research Institute, Guangzhou 511458, China;3. National Engineering Research Center of Electronic Circuits Base Materials, Shengyi Technology Co., Ltd, Dongguan 523000, China |
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| Abstract: | Self-diffusion and solubility coefficients of four gas molecules (O2, N2, CH4, and CO2) in poly(2,6-dimethyl-1,4-phenylene oxide) have been investigated by means of molecular simulation using the COMPASS molecular mechanics force field. Diffusion coefficients were obtained from molecular dynamics (NVT ensemble) using up to 2 ns simulation times. Solubility coefficients were obtained by means of the Widom particle insertion method. Simulation values for O2, N2, and CH4 agree reasonably well with published data. Agreement was less satisfactory for CO2. Possible explanations for the CO2 results are discussed on the basis of the partial immobilization model and considerations of simulation time and the size of the simulation box. |
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