skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Multiscale modeling for fluid transport in nanosystems.

Abstract

Atomistic-scale behavior drives performance in many micro- and nano-fluidic systems, such as mircrofludic mixers and electrical energy storage devices. Bringing this information into the traditionally continuum models used for engineering analysis has proved challenging. This work describes one such approach to address this issue by developing atomistic-to-continuum multi scale and multi physics methods to enable molecular dynamics (MD) representations of atoms to incorporated into continuum simulations. Coupling is achieved by imposing constraints based on fluxes of conserved quantities between the two regions described by one of these models. The impact of electric fields and surface charges are also critical, hence, methodologies to extend finite-element (FE) MD electric field solvers have been derived to account for these effects. Finally, the continuum description can have inconsistencies with the coarse-grained MD dynamics, so FE equations based on MD statistics were derived to facilitate the multi scale coupling. Examples are shown relevant to nanofluidic systems, such as pore flow, Couette flow, and electric double layer.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1096469
Report Number(s):
SAND2013-8064
476834
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English

Citation Formats

Lee, Jonathan W., Jones, Reese E., Mandadapu, Kranthi Kiran, Templeton, Jeremy Alan, and Zimmerman, Jonathan A. Multiscale modeling for fluid transport in nanosystems.. United States: N. p., 2013. Web. doi:10.2172/1096469.
Lee, Jonathan W., Jones, Reese E., Mandadapu, Kranthi Kiran, Templeton, Jeremy Alan, & Zimmerman, Jonathan A. Multiscale modeling for fluid transport in nanosystems.. United States. https://doi.org/10.2172/1096469
Lee, Jonathan W., Jones, Reese E., Mandadapu, Kranthi Kiran, Templeton, Jeremy Alan, and Zimmerman, Jonathan A. 2013. "Multiscale modeling for fluid transport in nanosystems.". United States. https://doi.org/10.2172/1096469. https://www.osti.gov/servlets/purl/1096469.
@article{osti_1096469,
title = {Multiscale modeling for fluid transport in nanosystems.},
author = {Lee, Jonathan W. and Jones, Reese E. and Mandadapu, Kranthi Kiran and Templeton, Jeremy Alan and Zimmerman, Jonathan A.},
abstractNote = {Atomistic-scale behavior drives performance in many micro- and nano-fluidic systems, such as mircrofludic mixers and electrical energy storage devices. Bringing this information into the traditionally continuum models used for engineering analysis has proved challenging. This work describes one such approach to address this issue by developing atomistic-to-continuum multi scale and multi physics methods to enable molecular dynamics (MD) representations of atoms to incorporated into continuum simulations. Coupling is achieved by imposing constraints based on fluxes of conserved quantities between the two regions described by one of these models. The impact of electric fields and surface charges are also critical, hence, methodologies to extend finite-element (FE) MD electric field solvers have been derived to account for these effects. Finally, the continuum description can have inconsistencies with the coarse-grained MD dynamics, so FE equations based on MD statistics were derived to facilitate the multi scale coupling. Examples are shown relevant to nanofluidic systems, such as pore flow, Couette flow, and electric double layer.},
doi = {10.2172/1096469},
url = {https://www.osti.gov/biblio/1096469}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Sep 01 00:00:00 EDT 2013},
month = {Sun Sep 01 00:00:00 EDT 2013}
}