In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1
Identifieur interne : 000156 ( Main/Exploration ); précédent : 000155; suivant : 000157In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1
Auteurs : Hendrik Frentrup [Royaume-Uni] ; Kyle E. Hart [États-Unis] ; Coray M. Colina [États-Unis] ; Erich A. Müller [Royaume-Uni]Source :
- Membranes [ 2077-0375 ] ; 2015.
Abstract
We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model of a polymer of intrinsic microporosity, PIM-1, via non-equilibrium molecular dynamics (NEMD) simulations. This work presents the first explicit molecular modeling of gas permeation through a high free-volume polymer sample, and it demonstrates how permeability and solubility can be obtained coherently from a single simulation. Solubilities in particular can be obtained to a very high degree of confidence and within experimental inaccuracies. Furthermore, the simulations make it possible to obtain very specific information on the diffusion dynamics of penetrant molecules and yield detailed maps of gas occupancy, which are akin to a digital tomographic scan of the polymer network. In addition to determining permeability and solubility directly from NEMD simulations, the results shed light on the permeation mechanism of the penetrant gases, suggesting that the relative openness of the microporous topology promotes the anomalous diffusion of penetrant gases, which entails a deviation from the pore hopping mechanism usually observed in gas diffusion in polymers.
Url:
DOI: 10.3390/membranes5010099
PubMed: 25764366
PubMed Central: 4384093
Affiliations:
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Hart</name><affiliation wicri:level="1"><nlm:aff id="af2-membranes-05-00099">Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802,<country>USA</country>; E-Mails:<email>keh243@psu.edu</email> (K.E.H.);<email>colina@matse.psu.edu</email> (C.M.C.)</nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Colina, Coray M" sort="Colina, Coray M" uniqKey="Colina C" first="Coray M." last="Colina">Coray M. Colina</name><affiliation wicri:level="1"><nlm:aff id="af2-membranes-05-00099">Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802,<country>USA</country>; E-Mails:<email>keh243@psu.edu</email> (K.E.H.);<email>colina@matse.psu.edu</email> (C.M.C.)</nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Muller, Erich A" sort="Muller, Erich A" uniqKey="Muller E" first="Erich A." last="Müller">Erich A. 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Hart</name><affiliation wicri:level="1"><nlm:aff id="af2-membranes-05-00099">Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802,<country>USA</country>; E-Mails:<email>keh243@psu.edu</email> (K.E.H.);<email>colina@matse.psu.edu</email> (C.M.C.)</nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Colina, Coray M" sort="Colina, Coray M" uniqKey="Colina C" first="Coray M." last="Colina">Coray M. Colina</name><affiliation wicri:level="1"><nlm:aff id="af2-membranes-05-00099">Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802,<country>USA</country>; E-Mails:<email>keh243@psu.edu</email> (K.E.H.);<email>colina@matse.psu.edu</email> (C.M.C.)</nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="Muller, Erich A" sort="Muller, Erich A" uniqKey="Muller E" first="Erich A." last="Müller">Erich A. Müller</name><affiliation wicri:level="1"><nlm:aff id="af1-membranes-05-00099">Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ,<country>UK</country>; E-Mail:<email>hendrik.frentrup10@imperial.ac.uk</email></nlm:aff><country xml:lang="fr">Royaume-Uni</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></analytic><series><title level="j">Membranes</title><idno type="eISSN">2077-0375</idno><imprint><date when="2015">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model of a polymer of intrinsic microporosity, PIM-1, via non-equilibrium molecular dynamics (NEMD) simulations. This work presents the first explicit molecular modeling of gas permeation through a high free-volume polymer sample, and it demonstrates how permeability and solubility can be obtained coherently from a single simulation. Solubilities in particular can be obtained to a very high degree of confidence and within experimental inaccuracies. Furthermore, the simulations make it possible to obtain very specific information on the diffusion dynamics of penetrant molecules and yield detailed maps of gas occupancy, which are akin to a digital tomographic scan of the polymer network. In addition to determining permeability and solubility directly from NEMD simulations, the results shed light on the permeation mechanism of the penetrant gases, suggesting that the relative openness of the microporous topology promotes the anomalous diffusion of penetrant gases, which entails a deviation from the pore hopping mechanism usually observed in gas diffusion in polymers.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Koros, W J" uniqKey="Koros W">W.J. Koros</name></author><author><name sortKey="Mahajan, R" uniqKey="Mahajan R">R. Mahajan</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Baker, R W" uniqKey="Baker R">R.W. Baker</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Bernardo, P" uniqKey="Bernardo P">P. Bernardo</name></author><author><name sortKey="Drioli, E" uniqKey="Drioli E">E. 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Carolus Jansen</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Eslami, H" uniqKey="Eslami H">H. Eslami</name></author><author><name sortKey="Muller Plathe, F" uniqKey="Muller Plathe F">F. Müller-Plathe</name></author></analytic></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Royaume-Uni</li><li>États-Unis</li></country></list><tree><country name="Royaume-Uni"><noRegion><name sortKey="Frentrup, Hendrik" sort="Frentrup, Hendrik" uniqKey="Frentrup H" first="Hendrik" last="Frentrup">Hendrik Frentrup</name></noRegion><name sortKey="Muller, Erich A" sort="Muller, Erich A" uniqKey="Muller E" first="Erich A." last="Müller">Erich A. Müller</name></country><country name="États-Unis"><noRegion><name sortKey="Hart, Kyle E" sort="Hart, Kyle E" uniqKey="Hart K" first="Kyle E." last="Hart">Kyle E. Hart</name></noRegion><name sortKey="Colina, Coray M" sort="Colina, Coray M" uniqKey="Colina C" first="Coray M." last="Colina">Coray M. Colina</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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