Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System
© 2017 American Chemical Society. Guest exchange in clathrates is a complex activated phenomenon of the guest-host cage interaction on the molecular-scale level. To model this process, we develop a mathematical description for the nonequilibrium binary permeation of guest molecules during gas replac...
Main Authors: | , , |
---|---|
Format: | Article in Journal/Newspaper |
Language: | unknown |
Published: |
2017
|
Subjects: | |
Online Access: | http://dspace.kpfu.ru/xmlui/handle/net/130253 |
id |
ftkazanuniv:oai:dspace.kpfu.ru:net/130253 |
---|---|
record_format |
openpolar |
spelling |
ftkazanuniv:oai:dspace.kpfu.ru:net/130253 2023-05-15T17:11:59+02:00 Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System Salamatin A. Falenty A. Kuhs W. 2017 http://dspace.kpfu.ru/xmlui/handle/net/130253 unknown Journal of Physical Chemistry C 33 121 17603 http://dspace.kpfu.ru/xmlui/bitstream/net/130253/-1/SCOPUS19327447-2017-121-33-SID85028064480-a1.pdf 1932-7447 http://dspace.kpfu.ru/xmlui/handle/net/130253 SCOPUS19327447-2017-121-33-SID85028064480 Article 2017 ftkazanuniv 2022-01-01T09:44:26Z © 2017 American Chemical Society. Guest exchange in clathrates is a complex activated phenomenon of the guest-host cage interaction on the molecular-scale level. To model this process, we develop a mathematical description for the nonequilibrium binary permeation of guest molecules during gas replacement based on the microscopic "hole-in-cage-wall" diffusive mechanism. The transport of gas molecules is envisaged as a series of jumps between occupied and empty neighboring cages without any significant lattice restructuring in the bulk. The gas exchange itself is seen as two-stage swapping initiated by almost instantaneous formation of a mixed hydrate layer on the hydrate surface followed by a much slower permeation-controlled process. The model is constrained by and validated with available time-resolved neutron diffraction data of the isostructural CH 4 guest replacement by CO 2 in methane hydrate, a process of possible importance for the sequestration of CO 2 with concomitant recovery of CH 4 in marine gas hydrates. (Graph Presented). Article in Journal/Newspaper Methane hydrate Kazan Federal University Digital Repository |
institution |
Open Polar |
collection |
Kazan Federal University Digital Repository |
op_collection_id |
ftkazanuniv |
language |
unknown |
description |
© 2017 American Chemical Society. Guest exchange in clathrates is a complex activated phenomenon of the guest-host cage interaction on the molecular-scale level. To model this process, we develop a mathematical description for the nonequilibrium binary permeation of guest molecules during gas replacement based on the microscopic "hole-in-cage-wall" diffusive mechanism. The transport of gas molecules is envisaged as a series of jumps between occupied and empty neighboring cages without any significant lattice restructuring in the bulk. The gas exchange itself is seen as two-stage swapping initiated by almost instantaneous formation of a mixed hydrate layer on the hydrate surface followed by a much slower permeation-controlled process. The model is constrained by and validated with available time-resolved neutron diffraction data of the isostructural CH 4 guest replacement by CO 2 in methane hydrate, a process of possible importance for the sequestration of CO 2 with concomitant recovery of CH 4 in marine gas hydrates. (Graph Presented). |
format |
Article in Journal/Newspaper |
author |
Salamatin A. Falenty A. Kuhs W. |
spellingShingle |
Salamatin A. Falenty A. Kuhs W. Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System |
author_facet |
Salamatin A. Falenty A. Kuhs W. |
author_sort |
Salamatin A. |
title |
Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System |
title_short |
Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System |
title_full |
Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System |
title_fullStr |
Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System |
title_full_unstemmed |
Diffusion Model for Gas Replacement in an Isostructural CH 4 -CO 2 Hydrate System |
title_sort |
diffusion model for gas replacement in an isostructural ch 4 -co 2 hydrate system |
publishDate |
2017 |
url |
http://dspace.kpfu.ru/xmlui/handle/net/130253 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
SCOPUS19327447-2017-121-33-SID85028064480 |
op_relation |
Journal of Physical Chemistry C 33 121 17603 http://dspace.kpfu.ru/xmlui/bitstream/net/130253/-1/SCOPUS19327447-2017-121-33-SID85028064480-a1.pdf 1932-7447 http://dspace.kpfu.ru/xmlui/handle/net/130253 |
_version_ |
1766068746545266688 |