Premium
A Multiscale Approach for Estimating Permeability Properties of Polymers with Complex Aromatic Backbones: A Case Study on Diffusivity of Small Gas Molecules in Polyphenylene Ether
Author(s) -
Sweere Augustinus J. M.,
Patham Bhaskar,
Sugur Vijayakumar,
Handgraaf JanWillem
Publication year - 2020
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.202000027
Subject(s) - dissipative particle dynamics , thermal diffusivity , molecular dynamics , ether , molecule , polymer , parametrization (atmospheric modeling) , statistical physics , intermolecular force , multiscale modeling , thermodynamics , computational chemistry , chemistry , chemical physics , materials science , physics , organic chemistry , quantum mechanics , radiative transfer
State‐of‐the‐art multiscale computational chemistry simulations is employed to predict diffusivity of small gaseous molecules in a generic polyphenylene ether (PPE). The diffusivities are obtained from trajectory analysis of gaseous molecules in molecular dynamics simulations using coarse‐grained dissipative particle dynamics (DPD) simulations to design the amorphous starting structure. Required intra‐ and intermolecular parameters of the DPD simulations are automatically generated using the automated fragmentation and parametrization protocol. A comparison of calculated diffusion coefficients with experimental data for five gaseous molecules in PPE shows adequate accuracy of computational‐chemistry‐based approaches in the prediction of diffusion coefficients. These estimates, validated against measurements reported in the literature, serve as proof of concept for applicability of these new multiscale modeling strategies for complex polymers with aromatic backbones.