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The structure of CO...
The structure of CO2 and CH4 at the interface of a poly(urethane urea) oligomer model from the microscopic point of view
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- Assis Silva, Flavia Cristina (författare)
- Univ Fed Fluminense, Dept Fis Quim, MolMod CS, Niteroi, RJ, Brazil.
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- Lourenco, Tuanan da Costa (författare)
- Univ Fed Fluminense, Dept Fis Quim, MolMod CS, Niteroi, RJ, Brazil.
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- Van der Spoel, David (författare)
- Uppsala universitet,Science for Life Laboratory, SciLifeLab,Beräkningsbiologi och bioinformatik
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- Aparicio, Santiago (författare)
- Univ Burgos, Dept Chem, Burgos, Spain.
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- dos Reis, Rodrigo Azevedo (författare)
- Univ Estado Rio de Janeiro, Dept Operacoes & Projetos Ind, Rio De Janeiro, Brazil.
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- Costa, Luciano T. (författare)
- Univ Fed Fluminense, Dept Fis Quim, MolMod CS, Niteroi, RJ, Brazil.
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Univ Fed Fluminense, Dept Fis Quim, MolMod CS, Niteroi, RJ, Brazil Science for Life Laboratory, SciLifeLab (creator_code:org_t)
- American Institute of Physics (AIP), 2021
- 2021
- Engelska.
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 155:4
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The world desperately needs new technologies and solutions for gas capture and separation. To make this possible, molecular modeling is applied here to investigate the structural, thermodynamic, and dynamical properties of a model for the poly(urethane urea) (PUU) oligomer model to selectively capture CO2 in the presence of CH4. In this work, we applied a well-known approach to derive atomic partial charges for atoms in a polymer chain based on self-consistent sampling using quantum chemistry and stochastic dynamics. The interactions of the gases with the PUU model were studied in a pure gas based system as well as in a gas mixture. A detailed structure characterization revealed high interaction of CO2 molecules with the hard segments of the PUU. Therefore, the structural and energy properties explain the reasons for the greater CO2 sorption than CH4. We find that the CO2 sorption is higher than the CH4 with a selectivity of 7.5 at 298 K for the gas mixture. We characterized the Gibbs dividing surface for each system, and the CO2 is confined for a long time at the gas-oligomer model interface. The simulated oligomer model showed performance above the 2008 Robeson's upper bound and may be a potential material for CO2/CH4 separation. Further computational and experimental studies are needed to evaluate the material.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
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