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Title: Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

Abstract

Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C) multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-level dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.

Authors:
 [1];  [1];  [2];  [1]
  1. Sandia National Laboratories, Livermore, CA 94551, USA
  2. Department of Mathematic and Statistics, Texas Tech University, Lubbock, TX 79409, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1197993
Grant/Contract Number:  
AC04-94-AL85000
Resource Type:
Published Article
Journal Name:
Scientific Programming
Additional Journal Information:
Journal Name: Scientific Programming Journal Volume: 16 Journal Issue: 4; Journal ID: ISSN 1058-9244
Publisher:
Hindawi Publishing Corporation
Country of Publication:
Egypt
Language:
English

Citation Formats

Adalsteinsson, Helgi, Debusschere, Bert J., Long, Kevin R., and Najm, Habib N. Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems. Egypt: N. p., 2008. Web. doi:10.1155/2008/738576.
Adalsteinsson, Helgi, Debusschere, Bert J., Long, Kevin R., & Najm, Habib N. Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems. Egypt. doi:10.1155/2008/738576.
Adalsteinsson, Helgi, Debusschere, Bert J., Long, Kevin R., and Najm, Habib N. Tue . "Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems". Egypt. doi:10.1155/2008/738576.
@article{osti_1197993,
title = {Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems},
author = {Adalsteinsson, Helgi and Debusschere, Bert J. and Long, Kevin R. and Najm, Habib N.},
abstractNote = {Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C) multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-level dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.},
doi = {10.1155/2008/738576},
journal = {Scientific Programming},
number = 4,
volume = 16,
place = {Egypt},
year = {2008},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1155/2008/738576

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