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Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite : Assessment of surface effects and evaluation of bulk-like properties. / Slavova, Sofia O.; Sizova, Anastasia A.; Sizov, Vladimir V.

In: Physical Chemistry Chemical Physics, Vol. 22, No. 39, 21.10.2020, p. 22529-22536.

Research output: Contribution to journal › Article › peer-review

Harvard

Slavova, SO, Sizova, AA & Sizov, VV 2020, 'Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: Assessment of surface effects and evaluation of bulk-like properties', Physical Chemistry Chemical Physics, vol. 22, no. 39, pp. 22529-22536. https://doi.org/10.1039/d0cp04189k

APA

Slavova, S. O., Sizova, A. A., & Sizov, V. V. (2020). Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: Assessment of surface effects and evaluation of bulk-like properties. Physical Chemistry Chemical Physics, 22(39), 22529-22536. https://doi.org/10.1039/d0cp04189k

Vancouver

Slavova SO, Sizova AA, Sizov VV. Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: Assessment of surface effects and evaluation of bulk-like properties. Physical Chemistry Chemical Physics. 2020 Oct 21;22(39):22529-22536. https://doi.org/10.1039/d0cp04189k

Author

Slavova, Sofia O. ; Sizova, Anastasia A. ; Sizov, Vladimir V. / Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite : Assessment of surface effects and evaluation of bulk-like properties. In: Physical Chemistry Chemical Physics. 2020 ; Vol. 22, No. 39. pp. 22529-22536.

BibTeX

@article{4d985fc244bf42949bf03e0dd52843f8,
title = "Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: Assessment of surface effects and evaluation of bulk-like properties",
abstract = "Molecular dynamics simulations were carried out for a finite sample of NaA zeolite in contact with bulk carbon dioxide in a wide range of temperatures and CO2 contents. Density and diffusion profiles were obtained to estimate the depth at which the external surfaces of the zeolite affect CO2 diffusion in porous space. The approximate depth of surface effects for NaA zeolite was estimated as ca. 2 nm, though this figure may vary depending on temperature and adsorbed gas density. Diffusion coefficients and diffusion activation energies were calculated for CO2 and Na+ in the bulk-like region of the zeolite. Diffusion activation energy for carbon dioxide demonstrated a non-monotonic dependence on the amount of adsorbed gas.",
author = "Slavova, {Sofia O.} and Sizova, {Anastasia A.} and Sizov, {Vladimir V.}",
note = "Publisher Copyright: {\textcopyright} the Owner Societies.",
year = "2020",
month = oct,
day = "21",
doi = "10.1039/d0cp04189k",
language = "English",
volume = "22",
pages = "22529--22536",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "39",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite

T2 - Assessment of surface effects and evaluation of bulk-like properties

AU - Slavova, Sofia O.

AU - Sizova, Anastasia A.

AU - Sizov, Vladimir V.

N1 - Publisher Copyright: © the Owner Societies.

PY - 2020/10/21

Y1 - 2020/10/21

N2 - Molecular dynamics simulations were carried out for a finite sample of NaA zeolite in contact with bulk carbon dioxide in a wide range of temperatures and CO2 contents. Density and diffusion profiles were obtained to estimate the depth at which the external surfaces of the zeolite affect CO2 diffusion in porous space. The approximate depth of surface effects for NaA zeolite was estimated as ca. 2 nm, though this figure may vary depending on temperature and adsorbed gas density. Diffusion coefficients and diffusion activation energies were calculated for CO2 and Na+ in the bulk-like region of the zeolite. Diffusion activation energy for carbon dioxide demonstrated a non-monotonic dependence on the amount of adsorbed gas.

AB - Molecular dynamics simulations were carried out for a finite sample of NaA zeolite in contact with bulk carbon dioxide in a wide range of temperatures and CO2 contents. Density and diffusion profiles were obtained to estimate the depth at which the external surfaces of the zeolite affect CO2 diffusion in porous space. The approximate depth of surface effects for NaA zeolite was estimated as ca. 2 nm, though this figure may vary depending on temperature and adsorbed gas density. Diffusion coefficients and diffusion activation energies were calculated for CO2 and Na+ in the bulk-like region of the zeolite. Diffusion activation energy for carbon dioxide demonstrated a non-monotonic dependence on the amount of adsorbed gas.

UR - http://www.scopus.com/inward/record.url?scp=85093539359&partnerID=8YFLogxK

U2 - 10.1039/d0cp04189k

DO - 10.1039/d0cp04189k

M3 - Article

C2 - 33000833

AN - SCOPUS:85093539359

VL - 22

SP - 22529

EP - 22536

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 39

ER -

ID: 70771347