A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale

Cheung, James; Frischknecht, Amalie L.; Perego, Mauro; Bochev, Pavel

doi:10.1016/j.jcp.2017.07.030

Title: A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale

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Abstract

Here, we develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the Poisson–Nernst–Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away from these regions the PNP equations provide an acceptable representation of the ionic system. We formulate the hybrid approach in two stages. The first stage defines a coupled hybrid model in which the PNP and cDFT equations act independently on two overlapping domains, subject to suitable interface coupling conditions. At the second stage we apply the principles of the alternating Schwarz method to the hybrid model by using the interface conditions to define the appropriate boundary conditions and volume constraints exchanged between the PNP and the cDFT subdomains. Numerical examples with two representative examples of ionic systems demonstrate the numerical properties of the method and its potential to reduce the computational cost of a full cDFT calculation, while retaining the accuracy of the latter near the charged surfaces.

Authors:

Cheung, James ^[1];

^[1]; Perego, Mauro ^[1]; Bochev, Pavel ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: Thu Jul 20 00:00:00 EDT 2017

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1398380

Alternate Identifier(s):: OSTI ID: 1495564

Report Number(s):: SAND-2016-12911J
Journal ID: ISSN 0021-9991; PII: S0021999117305387

Grant/Contract Number:: AC04-94AL85000; SC0009247; NA-0003525

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Computational Physics

Additional Journal Information:: Journal Volume: 348; Journal Issue: C; Journal ID: ISSN 0021-9991

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS AND COMPUTING; Charged fluids; Hard sphere model; PNP; Classical density functional theory; Alternating Schwarz method

Citation Formats


                    Cheung, James, Frischknecht, Amalie L., Perego, Mauro, and Bochev, Pavel. A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale.  United States: N. p., 2017. 
Web.  doi:10.1016/j.jcp.2017.07.030.

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                    Cheung, James, Frischknecht, Amalie L., Perego, Mauro, & Bochev, Pavel. A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale.  United States.  https://doi.org/10.1016/j.jcp.2017.07.030

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                    Cheung, James, Frischknecht, Amalie L., Perego, Mauro, and Bochev, Pavel. Thu .  
"A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale".  United States.  https://doi.org/10.1016/j.jcp.2017.07.030.  https://www.osti.gov/servlets/purl/1398380.

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@article{osti_1398380,

  title        = {A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale},

  author       = {Cheung, James and Frischknecht, Amalie L. and Perego, Mauro and Bochev, Pavel},

  abstractNote = {Here, we develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the Poisson–Nernst–Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away from these regions the PNP equations provide an acceptable representation of the ionic system. We formulate the hybrid approach in two stages. The first stage defines a coupled hybrid model in which the PNP and cDFT equations act independently on two overlapping domains, subject to suitable interface coupling conditions. At the second stage we apply the principles of the alternating Schwarz method to the hybrid model by using the interface conditions to define the appropriate boundary conditions and volume constraints exchanged between the PNP and the cDFT subdomains. Numerical examples with two representative examples of ionic systems demonstrate the numerical properties of the method and its potential to reduce the computational cost of a full cDFT calculation, while retaining the accuracy of the latter near the charged surfaces.},

  doi          = {10.1016/j.jcp.2017.07.030},

  journal      = {Journal of Computational Physics},

  number       = C,

  volume       = 348,

  place        = {United States},

  year         = {Thu Jul 20 00:00:00 EDT 2017},

  month        = {Thu Jul 20 00:00:00 EDT 2017}

}

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