Canonical Monte Carlo simulation of adsorption of O2 and N2 mixture on single walled carbon nanotube at different temperatures and pressures
Identifieur interne : 000482 ( Main/Exploration ); précédent : 000481; suivant : 000483Canonical Monte Carlo simulation of adsorption of O2 and N2 mixture on single walled carbon nanotube at different temperatures and pressures
Auteurs : Amir Abbas Rafati [Iran] ; Sayed Majid Hashemianzadeh [Iran] ; Zabiollah Bolboli Nojini [Iran] ; Negin Naghshineh [Iran]Source :
- Journal of Computational Chemistry [ 0192-8651 ] ; 2010-05.
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Abstract
Adsorption of pure and mixtures of O2 and N2 on isolated single‐walled carbon nanotube (SWCNT) have been investigated at the subcritical (77 K) and different supercritical (273, 293, and 313K) temperatures for the pressure range between 1 and 31 MPa using (N,V,T) Monte Carlo simulation. Both O2 and N2 gravimetric storage capacity exhibit similar behaviors, gas adsorption is higher on outer surface of tube, compared to the inner surface. Results are consistent with the experimental adsorption measurements. All adsorption isotherms for pure and mixture of O2 and N2 are characterized by type I (Langmuir shape), indicating enhanced solid‐fluid interactions. Comparative studies reveal that, under identical conditions, O2 adsorption is higher than N2 adsorption, due to the adsorbate structure. Excess amount of O2 and N2 adsorption reach to a maximum at each temperature and specified pressure which can be suggested an optimum pressure for O2 and N2 storage. In addition, adsorptions of O2 and N2 mixtures have been investigated in two different compositions: (i) an equimolar gas mixture and (ii) air composition. Also, selectivity of nanotube to adsorption of O2 and N2 gases has been calculated for air composition at ambient condition. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
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DOI: 10.1002/jcc.21428
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Comput. Chem.</title><idno type="ISSN">0192-8651</idno><idno type="eISSN">1096-987X</idno><imprint><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><pubPlace>Hoboken</pubPlace><date type="published" when="2010-05">2010-05</date><biblScope unit="volume">31</biblScope><biblScope unit="issue">7</biblScope><biblScope unit="page" from="1443">1443</biblScope><biblScope unit="page" to="1449">1449</biblScope></imprint><idno type="ISSN">0192-8651</idno></series><idno type="istex">AEBCFAB5596D8E58F10451A1690A018E0B972D90</idno><idno type="DOI">10.1002/jcc.21428</idno><idno type="ArticleID">JCC21428</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0192-8651</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Lennard‐Jones potential</term><term>adsorption isotherm</term><term>gas adsorption</term><term>molecular simulation</term><term>single‐walled carbon nanotube</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Adsorption of pure and mixtures of O2 and N2 on isolated single‐walled carbon nanotube (SWCNT) have been investigated at the subcritical (77 K) and different supercritical (273, 293, and 313K) temperatures for the pressure range between 1 and 31 MPa using (N,V,T) Monte Carlo simulation. Both O2 and N2 gravimetric storage capacity exhibit similar behaviors, gas adsorption is higher on outer surface of tube, compared to the inner surface. Results are consistent with the experimental adsorption measurements. All adsorption isotherms for pure and mixture of O2 and N2 are characterized by type I (Langmuir shape), indicating enhanced solid‐fluid interactions. Comparative studies reveal that, under identical conditions, O2 adsorption is higher than N2 adsorption, due to the adsorbate structure. Excess amount of O2 and N2 adsorption reach to a maximum at each temperature and specified pressure which can be suggested an optimum pressure for O2 and N2 storage. In addition, adsorptions of O2 and N2 mixtures have been investigated in two different compositions: (i) an equimolar gas mixture and (ii) air composition. Also, selectivity of nanotube to adsorption of O2 and N2 gases has been calculated for air composition at ambient condition. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010</div></front></TEI><affiliations><list><country><li>Iran</li></country></list><tree><country name="Iran"><noRegion><name sortKey="Rafati, Amir Abbas" sort="Rafati, Amir Abbas" uniqKey="Rafati A" first="Amir Abbas" last="Rafati">Amir Abbas Rafati</name></noRegion><name sortKey="Hashemianzadeh, Sayed Majid" sort="Hashemianzadeh, Sayed Majid" uniqKey="Hashemianzadeh S" first="Sayed Majid" last="Hashemianzadeh">Sayed Majid Hashemianzadeh</name><name sortKey="Naghshineh, Negin" sort="Naghshineh, Negin" uniqKey="Naghshineh N" first="Negin" last="Naghshineh">Negin Naghshineh</name><name sortKey="Nojini, Zabiollah Bolboli" sort="Nojini, Zabiollah Bolboli" uniqKey="Nojini Z" first="Zabiollah Bolboli" last="Nojini">Zabiollah Bolboli Nojini</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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