Abstract
The sorption properties of polymers and the mobility of penetrants are the main factors which determine the trans-membrane processes. Other factors concern the membrane material structure and chemical nature. In this paper, we consider the case of polymers with similar structure units, namely a polymer and its pre-polymer (polybenzoxazinoneimide and imide-containing polyamic acid). The available experimental data show a great difference in the pervaporation process using these two polymeric membranes. Some explanation of this difference can be found at the atomic-level study. A comparative analysis of the diffusion of water and isopropanol molecules was carried out using the density functional theory and molecular dynamics simulations
Highlights
For the development of membrane technology, further investigation into new membrane materials is needed
We presented some results that may explain the significant differences in the membrane properties of two polymers with similar structure units in a polymer chain: polybenzoxazinoneimide (PBOI) and its pre-polymer imide-containing polyamic acid (PI-PAA)
The study on the base of density functional theory and molecular dynamic simulation reflects a sharp increase in sorption properties during the transition from PI-PAA to a PBOI
Summary
For the development of membrane technology, further investigation into new membrane materials is needed. The heat treatment of polymers has been considered an effective method for their modification and application in membrane technology, see, e.g., [2,3,4]. In such processes the complex of separation, physical–chemical mechanical, and other properties of polymers may sufficiently differ from the properties of a pre-polymer. Such differences between properties of materials that have similar structural unites in polymer chains may be unexpected and requires additional analysis. The objects of investigation are the sorption centers and mobility of solvents (penetrants, water, and isopropyl alcohols) which were analyzed using the quantum chemistry approach (density functional theory, DFT) and molecular dynamic simulation (MD)
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