• 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

    Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    1.4952976.pdf
    Size:
    1.087Mb
    Format:
    PDF
    Description:
    Main article
    Download
    Type
    Article
    Authors
    Kadoura, Ahmad Salim cc
    Siripatana, Adil
    Sun, Shuyu cc
    Knio, Omar cc
    Hoteit, Ibrahim cc
    KAUST Department
    Applied Mathematics and Computational Science Program
    Computational Transport Phenomena Lab
    Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
    Earth Fluid Modeling and Prediction Group
    Earth Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Uncertainty Quantification Center
    Date
    2016-06-02
    Online Publication Date
    2016-06-02
    Print Publication Date
    2016-06-07
    Permanent link to this record
    http://hdl.handle.net/10754/612967
    
    Metadata
    Show full item record
    Abstract
    In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately computing the needed thermodynamic quantities in a few seconds, thus efficiently replacing the computationally expensive MC molecular simulations. Benefiting from the tremendous computational time reduction, the PC surrogates were used to conduct large-scale optimization in order to propose single-site LJ models for several simple molecules. Experimental data, a set of supercritical isotherms, and part of the two-phase envelope, of several pure components were used for tuning the LJ parameters (ε, σ). Based on the conducted optimization, excellent fit was obtained for different noble gases (Ar, Kr, and Xe) and other small molecules (CH4, N2, and CO). On the other hand, due to the simplicity of the LJ model used, dramatic deviations between simulation and experimental data were observed, especially in the two-phase region, for more complex molecules such as CO2 and C2 H6.
    Citation
    Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation 2016, 144 (21):214301 The Journal of Chemical Physics
    Sponsors
    This research is funded by King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Kingdom of Saudi Arabia.
    Publisher
    AIP Publishing
    Journal
    The Journal of Chemical Physics
    DOI
    10.1063/1.4952976
    PubMed ID
    27276951
    Additional Links
    http://scitation.aip.org/content/aip/journal/jcp/144/21/10.1063/1.4952976
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4952976
    Scopus Count
    Collections
    Articles; Applied Mathematics and Computational Science Program; Physical Science and Engineering (PSE) Division; Earth Science and Engineering Program; Computational Transport Phenomena Lab; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

    entitlement

    Related articles

    • Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent.
    • Authors: Li P, Roberts BP, Chakravorty DK, Merz KM Jr
    • Issue date: 2013 Jun 11
    • Molecular simulation of the phase behavior of fluids and fluid mixtures using the synthetic method.
    • Authors: Sadus RJ
    • Issue date: 2012 Aug 7
    • Coarse-graining dipolar interactions in simple fluids and polymer solutions: Monte Carlo studies of the phase behavior.
    • Authors: Mognetti BM, Virnau P, Yelash L, Paul W, Binder K, Müller M, MacDowell LG
    • Issue date: 2009 Mar 28
    • Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment.
    • Authors: Mognetti BM, Virnau P, Yelash L, Paul W, Binder K, Müller M, MacDowell LG
    • Issue date: 2009 Jan 28
    • Theoretical and computational investigations on thermodynamic properties, effective site diameters, and molecular free volume of carbon disulfide fluid.
    • Authors: Eskandari Nasrabad A, Laghaei R
    • Issue date: 2006 Oct 21
    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.