• Login
    View Item 
    •   Home
    • University Colleges
    • SUNY Brockport
    • Theses
    • Brockport Senior Honors Theses
    • View Item
    •   Home
    • University Colleges
    • SUNY Brockport
    • Theses
    • Brockport Senior Honors Theses
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of SUNY Open Access RepositoryCommunitiesPublication DateAuthorsTitlesSubjectsDepartmentThis CollectionPublication DateAuthorsTitlesSubjectsDepartmentAuthor ProfilesView

    My Account

    LoginRegister

    Campus Communities in SOAR

    Alfred State CollegeBrockportBroomeCantonDownstateDutchessEmpireFarmingdaleFinger LakesFredoniaHerkimerMaritimeNew PaltzNiagaraOld WestburyOneontaOnondagaOptometryOswegoPlattsburghPurchase CollegePolytechnic InstituteSUNY Office of Workforce Development and Upward MobilitySUNY PressUpstate Medical

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    The Behavior of Water in Monodisperse Polyethylene Glycols Determined by Molecular Dynamic Simulations

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    too_m_biochemistry_2021dec23.pdf
    Size:
    1.925Mb
    Format:
    PDF
    Download
    Average rating
     
       votes
    Cast your vote
    You can rate an item by clicking the amount of stars they wish to award to this item. When enough users have cast their vote on this item, the average rating will also be shown.
    Star rating
     
    Your vote was cast
    Thank you for your feedback
    Author
    Too, Matthew D.
    Keyword
    Molecular Dynamics
    Polyethylene Glycols
    Stokes-Einstein Behavior
    Readers/Advisors
    Hoffmann, Markus M.
    Date Published
    2021-12
    
    Metadata
    Show full item record
    URI
    http://hdl.handle.net/20.500.12648/8019
    Abstract
    A molecular dynamics simulation study is presented for mixture systems containing either di-, tetra-, or pentaethylene glycol and 20,000 parts per million (ppm) of water in the determination of whether water clusters or bridging hydrogen bonds form in such systems. An analysis of the validity of the all-atom Optimized Potential for Liquid Simulations (OPLS/AA) force field utilized for the polyethylene glycols (PEGs) is also presented. Results from densities, self-diffusion coefficients, hydrogen bonding numbers, radial distribution functions, and simulation trajectory snapshots revealed that water formed bridging hydrogen bonds rather than clustered aggregates, thereby acting as a glue between the PEG molecules and causing extensive structuring and a slowdown in the system dynamics. The role of PEG-PEG cross-links and hydrogen bonding between hydroxyl groups and water in reducing water movement was proposed to be the basis for the formation of water bridges rather than clusters. Densities were reproduced well by the OPLS/AA force field, although self-diffusion coefficients and shear viscosities were severely underestimated and overestimated, respectively. Despite the poor reproduction of PEG dynamical properties by the force field, simulations were found to follow Stokes-Einstein behavior, suggesting that a significant reparameterization of the OPLS/AA force field for PEGs is needed.
    Collections
    Brockport Senior Honors Theses

    entitlement

     

    DSpace software (copyright © 2002 - 2025)  DuraSpace
    Quick Guide | Contact Us
    Open Repository is a service operated 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.

    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.