TY - JOUR

T1 - Mobility of small molecules in membrane materials based on copolyimide P84

AU - Toikka, Alexander M.

AU - Pulyalina, Alexandra Yu

AU - Petrov, Andrey V.

N1 - Funding Information: This work was supported by the Russian Science Foundation (grant no. 16-13-10164). The investigations were carried out using the equipment of the Computing Center of St. Petersburg State University. Publisher Copyright: © 2021 Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/1/1

Y1 - 2021/1/1

N2 - Dynamics of small molecules in copolyimide P84, which is an important membrane material for separation and purification technologies, have been analyzed using quantum chemistry and molecular dynamics methods. The most significant factors determining the membrane properties and the molecular motion of gases and liquids in the P84 membranes are both the size and dipole moment of these molecules as well as the charge state of sorption centers in the polymer.

AB - Dynamics of small molecules in copolyimide P84, which is an important membrane material for separation and purification technologies, have been analyzed using quantum chemistry and molecular dynamics methods. The most significant factors determining the membrane properties and the molecular motion of gases and liquids in the P84 membranes are both the size and dipole moment of these molecules as well as the charge state of sorption centers in the polymer.

KW - copolyimide P84

KW - DFT

KW - diffusion

KW - force fields

KW - molecular dynamics

KW - sorption center

UR - http://www.scopus.com/inward/record.url?scp=85100649291&partnerID=8YFLogxK

U2 - 10.1016/j.mencom.2021.01.024

DO - 10.1016/j.mencom.2021.01.024

M3 - Article

AN - SCOPUS:85100649291

VL - 31

SP - 79

EP - 80

JO - Mendeleev Communications

JF - Mendeleev Communications

SN - 0959-9436

IS - 1

ER -