Comparative atomic-level analysis of sorption and diffusion properties of membrane materials on the base of polymer and its prepolymer: A case study of polyheteroarylenes

Standard

Comparative atomic-level analysis of sorption and diffusion properties of membrane materials on the base of polymer and its prepolymer: A case study of polyheteroarylenes. / Petrov, Andrey V.; Toikka, Alexander M.

в: Membranes, Том 11, № 12, 925, 12.2021.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{57b1a2494b24465a8b557f2f16406723,

title = "Comparative atomic-level analysis of sorption and diffusion properties of membrane materials on the base of polymer and its prepolymer: A case study of polyheteroarylenes",

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.",

keywords = "Density functional theory, Membranes, Mobility, Molecular dynamic simulation, Polymers, Prepolymers, Sorption",

author = "Petrov, {Andrey V.} and Toikka, {Alexander M.}",

note = "Publisher Copyright: {\textcopyright} 2021 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2021",

month = dec,

doi = "10.3390/membranes11120925",

language = "English",

volume = "11",

journal = "Membranes",

issn = "2077-0375",

publisher = "MDPI AG",

number = "12",

}

RIS

TY - JOUR

T1 - Comparative atomic-level analysis of sorption and diffusion properties of membrane materials on the base of polymer and its prepolymer: A case study of polyheteroarylenes

AU - Petrov, Andrey V.

AU - Toikka, Alexander M.

PY - 2021/12

Y1 - 2021/12

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Membranes

KW - Mobility

KW - Molecular dynamic simulation

KW - Polymers

KW - Prepolymers

KW - Sorption

UR - http://www.scopus.com/inward/record.url?scp=85120674653&partnerID=8YFLogxK

U2 - 10.3390/membranes11120925

DO - 10.3390/membranes11120925

M3 - Article

AN - SCOPUS:85120674653

VL - 11

JO - Membranes

JF - Membranes

SN - 2077-0375

IS - 12

M1 - 925

ER -

ID: 91162828