Permeation of small penetrants in hydrogels

Yoshinori Tamai; Hideki Tanaka

doi:10.1016/s0378-3812(97)00288-4

Permeation of small penetrants in hydrogels

Yoshinori Tamai, Hideki Tanaka

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

33 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations are performed to investigate permeation processes of oxygen and nitrogen in PVA hydrogels. Permeabilities of oxygen and nitrogen are calculated from diffusion coefficients and solubilities, which are obtained by molecular simulations. Separation factors agree semiquantitatively with experiments. Diffusion process of the gases is examined in connection with the mobility of polymer chains and with the reorganization of hydrogen-bond networks.

Original language	English
Pages (from-to)	441-448
Number of pages	8
Journal	Fluid Phase Equilibria
Volume	144
Issue number	1-2
DOIs	https://doi.org/10.1016/s0378-3812(97)00288-4
Publication status	Published - 1998
Externally published	Yes

Keywords

Computer simulation
Gas separation
Hydrogel
MTMS '97
Molecular dynamics
Polymer
Water

ASJC Scopus subject areas

Chemical Engineering(all)
Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/s0378-3812(97)00288-4

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title = "Permeation of small penetrants in hydrogels",

abstract = "Molecular dynamics (MD) simulations are performed to investigate permeation processes of oxygen and nitrogen in PVA hydrogels. Permeabilities of oxygen and nitrogen are calculated from diffusion coefficients and solubilities, which are obtained by molecular simulations. Separation factors agree semiquantitatively with experiments. Diffusion process of the gases is examined in connection with the mobility of polymer chains and with the reorganization of hydrogen-bond networks.",

keywords = "Computer simulation, Gas separation, Hydrogel, MTMS '97, Molecular dynamics, Polymer, Water",

author = "Yoshinori Tamai and Hideki Tanaka",

note = "Funding Information: This work was supported by the Japan Society for the Promotion of Science and by the Japan Ministry of Education. Computation time was provided partly by the Computer Center, Institute for Molecular Science.",

year = "1998",

doi = "10.1016/s0378-3812(97)00288-4",

language = "English",

volume = "144",

pages = "441--448",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Permeation of small penetrants in hydrogels

AU - Tamai, Yoshinori

AU - Tanaka, Hideki

N1 - Funding Information: This work was supported by the Japan Society for the Promotion of Science and by the Japan Ministry of Education. Computation time was provided partly by the Computer Center, Institute for Molecular Science.

PY - 1998

Y1 - 1998

N2 - Molecular dynamics (MD) simulations are performed to investigate permeation processes of oxygen and nitrogen in PVA hydrogels. Permeabilities of oxygen and nitrogen are calculated from diffusion coefficients and solubilities, which are obtained by molecular simulations. Separation factors agree semiquantitatively with experiments. Diffusion process of the gases is examined in connection with the mobility of polymer chains and with the reorganization of hydrogen-bond networks.

AB - Molecular dynamics (MD) simulations are performed to investigate permeation processes of oxygen and nitrogen in PVA hydrogels. Permeabilities of oxygen and nitrogen are calculated from diffusion coefficients and solubilities, which are obtained by molecular simulations. Separation factors agree semiquantitatively with experiments. Diffusion process of the gases is examined in connection with the mobility of polymer chains and with the reorganization of hydrogen-bond networks.

KW - Computer simulation

KW - Gas separation

KW - Hydrogel

KW - MTMS '97

KW - Molecular dynamics

KW - Polymer

KW - Water

UR - http://www.scopus.com/inward/record.url?scp=0031996318&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031996318&partnerID=8YFLogxK

U2 - 10.1016/s0378-3812(97)00288-4

DO - 10.1016/s0378-3812(97)00288-4

M3 - Article

AN - SCOPUS:0031996318

SN - 0378-3812

VL - 144

SP - 441

EP - 448

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - 1-2

ER -

Permeation of small penetrants in hydrogels

Abstract

Keywords

ASJC Scopus subject areas

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