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Multiscale modeling for fluid transport in nanosystems.

Description: 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 si… more
Date: September 1, 2013
Creator: Lee, Jonathan W.; Jones, Reese E.; Mandadapu, Kranthi Kiran; Templeton, Jeremy Alan & Zimmerman, Jonathan A.
Partner: UNT Libraries Government Documents Department
open access

Modeling ramp compression experiments using large-scale molecular dynamics simulation.

Description: Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of de… more
Date: October 1, 2011
Creator: Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E. et al.
Partner: UNT Libraries Government Documents Department
open access

Coupled thermomechanical modeling using dissimilar geometries in arpeggio.

Description: Performing coupled thermomechanical simulations is becoming an increasingly important aspect of nuclear weapon (NW) safety assessments in abnormal thermal environments. While such capabilities exist in SIERRA, they have thus far been used only in a limited sense to investigate NW safety themes. An important limiting factor is the difficulty associated with developing geometries and meshes appropriate for both thermal and mechanical finite element models, which has limited thermomechanical analy… more
Date: November 1, 2010
Creator: Kostka, Timothy D. & Templeton, Jeremy Alan
Partner: UNT Libraries Government Documents Department
open access

Atom-to-continuum methods for gaining a fundamental understanding of fracture.

Description: This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon … more
Date: August 1, 2011
Creator: McDowell, David Lynn (Georgia Institute of Technology, Atlanta, GA); Reedy, Earl David, Jr.; Templeton, Jeremy Alan; Jones, Reese E.; Moody, Neville Reid; Zimmerman, Jonathan A. et al.
Partner: UNT Libraries Government Documents Department
open access

Experiences using DAKOTA stochastic expansion methods in computational simulations.

Description: Uncertainty quantification (UQ) methods bring rigorous statistical connections to the analysis of computational and experiment data, and provide a basis for probabilistically assessing margins associated with safety and reliability. The DAKOTA toolkit developed at Sandia National Laboratories implements a number of UQ methods, which are being increasingly adopted by modeling and simulation teams to facilitate these analyses. This report disseminates results as to the performance of DAKOTA's sto… more
Date: January 1, 2012
Creator: Templeton, Jeremy Alan & Ruthruff, Joseph R.
Partner: UNT Libraries Government Documents Department
open access

Theoretical and experimental studies of electrified interfaces relevant to energy storage.

Description: Advances in technology for electrochemical energy storage require increased understanding of electrolyte/electrode interfaces, including the electric double layer structure, and processes involved in charging of the interface, and the incorporation of this understanding into quantitative models. Simplified models such as Helmholtz's electric double-layer (EDL) concept don't account for the molecular nature of ion distributions, solvents, and electrode surfaces and therefore cannot be used in pr… more
Date: December 1, 2013
Creator: Templeton, Jeremy Alan; Jones, Reese E.; Lee, Jonathan W.; Mandadapu, Kranthi Kiran; Kliewer, Christopher Jesse; Sasaki, Darryl Yoshio et al.
Partner: UNT Libraries Government Documents Department
open access

A mathematical framework for multiscale science and engineering : the variational multiscale method and interscale transfer operators.

Description: This report is a collection of documents written as part of the Laboratory Directed Research and Development (LDRD) project A Mathematical Framework for Multiscale Science and Engineering: The Variational Multiscale Method and Interscale Transfer Operators. We present developments in two categories of multiscale mathematics and analysis. The first, continuum-to-continuum (CtC) multiscale, includes problems that allow application of the same continuum model at all scales with the primary barrier… more
Date: October 1, 2007
Creator: Wagner, Gregory John (Sandia National Laboratories, Livermore, CA); Collis, Samuel Scott; Templeton, Jeremy Alan (Sandia National Laboratories, Livermore, CA); Lehoucq, Richard B.; Parks, Michael L.; Jones, Reese E. (Sandia National Laboratories, Livermore, CA) et al.
Partner: UNT Libraries Government Documents Department
open access

Enhanced molecular dynamics for simulating porous interphase layers in batteries.

Description: Understanding charge transport processes at a molecular level using computational techniques is currently hindered by a lack of appropriate models for incorporating anistropic electric fields in molecular dynamics (MD) simulations. An important technological example is ion transport through solid-electrolyte interphase (SEI) layers that form in many common types of batteries. These layers regulate the rate at which electro-chemical reactions occur, affecting power, safety, and reliability. In t… more
Date: October 1, 2009
Creator: Zimmerman, Jonathan A.; Wong, Bryan Matthew; Jones, Reese E.; Templeton, Jeremy Alan & Lee, Jonathan (Rice University, Houston, TX)
Partner: UNT Libraries Government Documents Department
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