One of the most efficient methods for understanding the transport of gases and liquids through polymeric membranes is using computer simulations. In general, the construction of amorphous materials <i>in silico</i> is quite challenging due to the lack of a reference structure (X-ray crystallography) and the nature of unfavorable energy from steric effects as a function of chain length. Currently, the state-of-the-art approach for construction of amorphous polymers is by simulated polymerization. This approach involves energy minimization and molecular dynamics simulations as new bonds form throughout the synthesis process. The power and usefulness of this methodology is its predictive capability and general applicability, demonstrated, in this talk, for a representative group of polymers including the so-called polymers of intrinsic microporosity. Moreover, most studies to date consider the systems as static, which might be an unrealistic assumption especially at high pressures. In particular, phenomena such as swelling, plasticization, and aging are known to affect the properties of polymers in general, and will be discussed in this talk as well. Validation of the methodology is provided by characterization of the simulated structures in excellent agreement with available experimental data produced from our experimental collaborators and others, including densities, wide-angle X-ray scattering, surface areas, pore-size distributions, gas adsorption isotherms, selectivities and permeabilities.

Molecular transport in amorphous polymeric materials: An <i>in silico</i> view

2019 Spring National Meeting

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Molecular transport in amorphous polymeric materials: An in silico view