Multiscale modeling for fluid transport in nanosystems.

Technical Report · Sun Sep 01 04:00:00 EDT 2013

DOI:https://doi.org/10.2172/1096469· OSTI ID:1096469

Lee, Jonathan W.; Jones, Reese E.; Mandadapu, Kranthi Kiran; Templeton, Jeremy Alan; Zimmerman, Jonathan A.

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.

• Research Organization: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1096469
• Report Number(s): SAND2013-8064; 476834
• Country of Publication: United States
• Language: English