• Login
    View Item 
    •   Home
    • Research
    • Articles
    • View Item
    •   Home
    • Research
    • Articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of KAUSTCommunitiesIssue DateSubmit DateThis CollectionIssue DateSubmit Date

    My Account

    Login

    Quick Links

    Open Access PolicyORCID LibguidePlumX LibguideSubmit an Item

    Statistics

    Display statistics

    Adsorption and Diffusion of Methane and Carbon Dioxide in Amorphous Regions of Cross-Linked Polyethylene: A Molecular Simulation Study

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    paper-r2_noREVTeX.pdf
    Size:
    6.177Mb
    Format:
    PDF
    Description:
    Accepted Manuscript
    Download
    Thumbnail
    Name:
    SuppXLPE.pdf
    Size:
    2.155Mb
    Format:
    PDF
    Description:
    Supplemental files
    Download
    Type
    Article
    Authors
    Yang, Yafan
    Nair, Arun Kumar Narayanan
    Sun, Shuyu cc
    KAUST Department
    Computational Transport Phenomena Lab
    Earth Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    KAUST Grant Number
    2993
    Date
    2019-04-16
    Online Publication Date
    2019-04-16
    Print Publication Date
    2019-05-15
    Permanent link to this record
    http://hdl.handle.net/10754/652902
    
    Metadata
    Show full item record
    Abstract
    We perform Monte Carlo (MC) and molecular dynamics (MD) simulations to study the adsorption and diffusion properties of methane and CO2 in cross-linked polyethylene in the temperature range 300–600 K. A hybrid MC/MD approach was used to incorporate the effects of framework flexibility and polymer swelling on the gas adsorption. The polymers show negligible swelling at the studied conditions. A nonmonotonic behavior of gas adsorption as a function of the cross-linking degree was obtained. Notably, a similar behavior was observed for the void fraction and pore diameters. This shows a direct correlation between gas adsorption and the pore characteristics of the cross-linked polymer network. Mobility of methane and carbon dioxide in the polymer matrix increases with temperature. Also, gas mobility decreases with increasing cross-linking degree, consistent with experiments. These results can be explained by the fact that the waiting time for a gas molecule in a cavity before the jump increases with decreasing temperature and increasing cross-linking degree. Interestingly, the activation energy for gas diffusion generally decreases with increasing cross-linking. This is possibly due to the fact that increasing the cross-linking degree leads to smaller pore sizes especially at high temperatures. Such a molecular-level understanding of adsorption and diffusion of gases in cross-linked polyethylene is important in improving the performance of polymer networks for potential applications in gas separation, barrier technology, and food packaging.
    Citation
    Yang Y, Narayanan Nair AK, Sun S (2019) Adsorption and Diffusion of Methane and Carbon Dioxide in Amorphous Regions of Cross-Linked Polyethylene: A Molecular Simulation Study. Industrial & Engineering Chemistry Research 58: 8426–8436. Available: http://dx.doi.org/10.1021/acs.iecr.9b00690.
    Sponsors
    This publication is partly based upon work supported by the KAUST Office of Sponsored Research (OSR) under Award 2993. Support by the The Dow Chemical Company is gratefully acknowledged. Yabin Sun, Jozef Van Dun, and Jerker Kjellqvist at Dow are acknowledged for helpful discussions. Y.Y. and A.K.N.N. thank the computational support from KAUST.
    Publisher
    American Chemical Society (ACS)
    Journal
    Industrial & Engineering Chemistry Research
    DOI
    10.1021/acs.iecr.9b00690
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.iecr.9b00690
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.iecr.9b00690
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Earth Science and Engineering Program; Computational Transport Phenomena Lab

    entitlement

     
    DSpace software copyright © 2002-2021  DuraSpace
    Quick Guide | Contact Us | Send Feedback
    Open Repository is a service hosted by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items. For anonymous users the allowed maximum amount is 50 search results.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.