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    Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

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    1-s2.0-S001046551500257X-main.pdf
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    PDF
    Description:
    Accepted Manuscript
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    Type
    Article
    Authors
    Moreno Chaparro, Nicolas cc
    Nunes, Suzana Pereira cc
    Calo, Victor M. cc
    KAUST Department
    Applied Mathematics and Computational Science Program
    Biological and Environmental Sciences and Engineering (BESE) Division
    Earth Science and Engineering Program
    Environmental Science and Engineering Program
    Nanostructured Polymeric Membrane Lab
    Numerical Porous Media SRI Center (NumPor)
    Physical Science and Engineering (PSE) Division
    Water Desalination and Reuse Research Center (WDRC)
    Date
    2015-07-03
    Online Publication Date
    2015-07-03
    Print Publication Date
    2015-11
    Permanent link to this record
    http://hdl.handle.net/10754/558875
    
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    Abstract
    We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.
    Citation
    Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description 2015 Computer Physics Communications
    Publisher
    Elsevier BV
    Journal
    Computer Physics Communications
    DOI
    10.1016/j.cpc.2015.06.012
    arXiv
    1405.2763
    Additional Links
    http://linkinghub.elsevier.com/retrieve/pii/S001046551500257X
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cpc.2015.06.012
    Scopus Count
    Collections
    Articles; Biological and Environmental Science and Engineering (BESE) Division; Environmental Science and Engineering Program; Applied Mathematics and Computational Science Program; Physical Science and Engineering (PSE) Division; Earth Science and Engineering Program; Water Desalination and Reuse Research Center (WDRC)

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