Molecular Simulation of Pervaporation on Polyurethane Membranes.

ABSTRACT: This article discusses a molecular simulation of membrane processes for the separation of liquid mixtures during pervaporation. A method for simulating the structure of polyurethane membranes was developed. The method was based on the known mechanisms of the formation of macromolecules from constituent monomers. For the formation of a chemical bond between the monomers, values of the parameters of the potentials of intermolecular interactions were set so that bonds were formed only between the corresponding atoms. The algorithm was validated to produce polymer films from diphenylmethane diisocyanate (MDI) and amino ethers of boric acid (AEBA). The polymer film obtained according to the developed algorithm was used to study the adsorption of ethanol and water. The concentration distribution

SUBMITTER: Anashkin IP 

PROVIDER: S-EPMC9960205 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature