Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

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

    Molecular Dynamics Simulation Studies on the Stability and Dissociation of Clathrate Hydrates of Single and Double Greenhouse Gases

    Access Status
    Fulltext not available
    Authors
    Sinehbaghizadeh, Saeid
    Saptoro, Agus
    Amjad-Iranagh, S.
    Tze Tiong, Angnes Ngieng
    Mohammadi, A.H.
    Date
    2022
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Sinehbaghizadeh, S. and Saptoro, A. and Amjad-Iranagh, S. and Tze Tiong, A.N. and Mohammadi, A.H. 2022. Molecular Dynamics Simulation Studies on the Stability and Dissociation of Clathrate Hydrates of Single and Double Greenhouse Gases. Energy and Fuels. 36 (15): pp. 8323-8339.
    Source Title
    Energy and Fuels
    DOI
    10.1021/acs.energyfuels.2c01396
    ISSN
    0887-0624
    Faculty
    Global Curtin
    School
    Global Curtin
    URI
    http://hdl.handle.net/20.500.11937/92248
    Collection
    • Curtin Research Publications
    Abstract

    Comprehending and controlling the stability and dissociation of greenhouse gases hydrates are critical for a variety of hydrate-based industrial applications, such as greenhouse gas separation, sequestration, or utilization. Although the promotion effects of greenhouse F-gases (F-promoters) and new cyclic promoters on CO2hydrates have been acknowledged, the involved molecular mechanisms are poorly understood. This work was therefore conducted to investigate the intermolecular mechanisms of the properties of CO2and NF3hydrates using molecular dynamics (MD) simulation to better understand their stability and dissociation and the effects of thermodynamic conditions as well as cage occupancy. In addition, the stability of CO2/CO2+ CH4hydrates in the presence of seven thermodynamic hydrate promoters (THPs) from different molecular groups or substituents was evaluated. Results reveal that after the breakup of the hydrate, the propensity of NF3to form nanobubbles is more than that of CO2molecules. The relative concentration distribution of partially occupied hydrates was also found to be greater than that of completely filled by guest gases. MD simulation results of CO2double and mixed hydrates also show that the type of large molecular guests in the large cages plays a major role in the stabilization of the clathrate hydrate network. The structural properties, however, indicate that the resistance against being dissociated for CO2+ promoter can be somewhat increased when half of the CO2molecules in small cages is replaced by CH4. In addition, the existence of neopentyl alcohol in large cavities was found to facilitate the process of hydrate dissociation by making new hydrogen bonds between hydroxyl groups and water molecules. Among studied systems with THPs, cyclopentane, and cyclohexane in comparison with F-promoters seem to be more susceptible to maintaining the stability of CO2clathrate hydrate.

    Related items

    Showing items related by title, author, creator and subject.

    • A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates
      Sinehbaghizadeh, Saeid; Saptoro, Agus ; Amjad-Iranagh, Sepideh; Naeiji, Parisa; Tiong, Angnes Ngieng Tze; Mohammadi, Amir H (2022)
      Clathrate hydrates or gas hydrates have received worldwide attention due to their potential to be utilized in various sustainable technologies. The hydrate-based industrial applications as well as developing green ...
    • Corrosion and hydrate formation in natural gas pipelines
      Obanijesu, Emmanuel Ogo-Oluwa (2012)
      Gas industry annually invests millions of dollars on corrosion inhibitors in order to minimize corrosion implications on flow assurance; however, attention has never been focused on possibilities of these chemicals to ...
    • A simple mathematical predictive tool for estimation of a hydrate inhibitor injection rate
      Bahadori, Alireza (2011)
      The formation of hydrates in production, processing facilities and pipelines has been a problem to the natural gas industry, that cost several millions of dollars. Therefore, an understanding of the inception of hydrate ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.