Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 383, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2023.122188
Keywords
Molecular dynamics simulation; Poly-m-phenylene isophthalamide; UiO-66(NH2); Pervaporation; Methanol; Membranes
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By modifying polymer membranes with special nanoparticles, the transport properties can be improved, resulting in higher efficiency in the separation and purification of mixtures.
Pervaporation is the purification technology which utilizes the transport properties of polymer membranes and has several important properties: energy efficiency, environmental friendliness, and a high degree of purification. To improve the transport properties, polymer membranes are modified with special nanoparticles. In this work we study the translational mobility of methanol and toluene molecules inside a poly-m-phenylene iso-phthalamide membrane with and without the nanoparticle of UiO-66 (NH2) metal-organic framework (UiO-66 (NH2) MOF) using full atomistic molecular dynamics simulation with microsecond trajectories. It was found that methanol has a high translational mobility inside the polymer matrix. Moreover, this mobility is significantly increased by addition of UiO-66 (NH2) MOF. Toluene molecules are practically immobile inside the polymer matrix and tend to form clusters with each other. Due to the inclusion of a nanoparticle, toluene molecules get stuck inside UiO-66 (NH2) MOF and its surface. We believe that the obtained results will contribute to the purposeful development and study of polymer matrices for the pervaporation process.
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