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  • Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    descriptionPublicationkeyboard_double_arrow_right Article , Journal 2022Publisher:Elsevier BV
    Authors: Zahra Keyvanloo; Ali Nakhaei Pour; Fatemeh Moosavi; Seyed Mehdi Kamali Shahri;

    doi: 10.1016/j.jmgm.2021.108048

    pmid: 34656942

    Due to the importance of synthesis gas's entire conversion to methanol, the separation of methanol from unconverted synthesis gas is an industrial challenge. In this work, the influence of temperature, guest molecules concentrations (methanol and ethanol), and acid site density (Si/Al) of zeolites on the diffusion of methanol and ethanol, pure and binary mixture (80% methanol and 20% ethanol) in silicalite-1 and HZSM-5 (Si/Al = 47 and 23) were studied by using of the COMPASS force-field molecular dynamics method. Also, the adsorption of pure methanol and ethanol and binary mixture through these zeolites has been studied by using the Grand Canonical Monte Carlo (GCMC) method. The calculated adsorption rate and isosteric heat of adsorption for ethanol are lower and higher than methanol, respectively. The results of the binary mixture show that HZSM-5 (Si/Al = 23) has the lowest adsorption selectivity and most diffusion selectivity. The calculated diffusion coefficients of methanol and ethanol guest molecules decreased with rising guest molecule concentration and Si/Al-ratios. The effect of both agents was investigated by analysis of mean square displacement (MSD) and RDF diagram.

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Molecular...arrow_drop_down
    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Journal of Molecular Graphics and Modelling
    Article . 2022 . Peer-reviewed
    License: Elsevier TDM
    Data sources: Crossref
    https://pubmed.ncbi.nlm.nih.go...
    Article . 2021
    Data sources: Europe PubMed Central
    Journal of Molecular Graphics and Modelling
    Journal
    Data sources: Microsoft Academic Graph
    Claim

    This Research product is the result of merged Research products in OpenAIRE.

    You have already added works in your ORCID record related to the merged Research product.
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    16
    citations16
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      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Molecular...arrow_drop_down
      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
      Journal of Molecular Graphics and Modelling
      Article . 2022 . Peer-reviewed
      License: Elsevier TDM
      Data sources: Crossref
      https://pubmed.ncbi.nlm.nih.go...
      Article . 2021
      Data sources: Europe PubMed Central
      Journal of Molecular Graphics and Modelling
      Journal
      Data sources: Microsoft Academic Graph
      Claim

      This Research product is the result of merged Research products in OpenAIRE.

      You have already added works in your ORCID record related to the merged Research product.
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Advanced search in Research products
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The following results are related to Energy Research. Are you interested to view more results? Visit OpenAIRE - Explore.
1 Research products
download

  • Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    descriptionPublicationkeyboard_double_arrow_right Article , Journal 2022Publisher:Elsevier BV
    Authors: Zahra Keyvanloo; Ali Nakhaei Pour; Fatemeh Moosavi; Seyed Mehdi Kamali Shahri;

    doi: 10.1016/j.jmgm.2021.108048

    pmid: 34656942

    Due to the importance of synthesis gas's entire conversion to methanol, the separation of methanol from unconverted synthesis gas is an industrial challenge. In this work, the influence of temperature, guest molecules concentrations (methanol and ethanol), and acid site density (Si/Al) of zeolites on the diffusion of methanol and ethanol, pure and binary mixture (80% methanol and 20% ethanol) in silicalite-1 and HZSM-5 (Si/Al = 47 and 23) were studied by using of the COMPASS force-field molecular dynamics method. Also, the adsorption of pure methanol and ethanol and binary mixture through these zeolites has been studied by using the Grand Canonical Monte Carlo (GCMC) method. The calculated adsorption rate and isosteric heat of adsorption for ethanol are lower and higher than methanol, respectively. The results of the binary mixture show that HZSM-5 (Si/Al = 23) has the lowest adsorption selectivity and most diffusion selectivity. The calculated diffusion coefficients of methanol and ethanol guest molecules decreased with rising guest molecule concentration and Si/Al-ratios. The effect of both agents was investigated by analysis of mean square displacement (MSD) and RDF diagram.

    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Molecular...arrow_drop_down
    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    Journal of Molecular Graphics and Modelling
    Article . 2022 . Peer-reviewed
    License: Elsevier TDM
    Data sources: Crossref
    https://pubmed.ncbi.nlm.nih.go...
    Article . 2021
    Data sources: Europe PubMed Central
    Journal of Molecular Graphics and Modelling
    Journal
    Data sources: Microsoft Academic Graph
    Claim

    This Research product is the result of merged Research products in OpenAIRE.

    You have already added works in your ORCID record related to the merged Research product.
    Access Routes
    bronze
    16
    citations16
    popularityTop 10%
    influenceAverage
    impulseTop 10%
    BIP!Powered by BIP!
    more_vert
      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Molecular...arrow_drop_down
      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
      Journal of Molecular Graphics and Modelling
      Article . 2022 . Peer-reviewed
      License: Elsevier TDM
      Data sources: Crossref
      https://pubmed.ncbi.nlm.nih.go...
      Article . 2021
      Data sources: Europe PubMed Central
      Journal of Molecular Graphics and Modelling
      Journal
      Data sources: Microsoft Academic Graph
      Claim

      This Research product is the result of merged Research products in OpenAIRE.

      You have already added works in your ORCID record related to the merged Research product.
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