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Atomistic Modeling and Simulation of Long-Term Transport Phenomena in Nanomaterials

Ariza, M. P. and Martin, C. S. and Ortiz, M. (2015) Atomistic Modeling and Simulation of Long-Term Transport Phenomena in Nanomaterials. In: Computational Plasticity XIII. International Center for Numerical Methods in Engineering , Barcelona, pp. 238-247. ISBN 978-84-944244-6-5.

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In the past two decades, extensive research has been conducted towards developing nanomaterials with superior transport properties, such as heat conductivity and mass diffusivity, for applications in various industries including, but not limited to, energy storage and microelectronics. In terms of modeling and simulation, a long-standing difficulty lies in the separation of temporal and spatial scales. Indeed, many transport phenomena in nanomaterials are characterized by slow kinetic processes with time scale of the order of seconds, hours, or even years, far beyond the time windows of existing simulation technologies such as molecular dynamics (MD) and Monte Carlo (MC) methods. We have developed a novel deformation-diffusion coupled computational framework that allows long-term simulation of such slow processes, while at the same time maintains a strictly atomistic description of the material. Our non-equilibrium statistical thermodynamics model includes discrete kinetic laws, which govern mass diffusion and heat conduction at atomic scale. In this work, we explore the capabilities and performance of this computational framework through its application to heat conduction problems.

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Additional Information:© 2015 The authors. C.S.M. and M.P.A. gratefully acknowledge the support of the Ministerio de Economía y Competitividad of Spain (DPI2012-32508). M.O. gratefully acknowledges support from the U. S. Army Research Laboratory (ARL) through the Materials in Extreme Dynamic Environments (MEDE) Collaborative Research Alliance (CRA) under Award Number W911NF-11-R-0001. C.S.M. also acknowledges fellowship support from Ministerio de Economía y Competitividad of Spain (BES-2013-066591).
Funding AgencyGrant Number
Ministerio de Economía y Competitividad (MINECO)DPI2012-32508
Army Research Laboratory (ARL)W911NF-11-R-0001
Ministerio de Economía y Competitividad (MINECO)BES-2013-066591
Subject Keywords:Meanfield theory; non-equilibrium statistical thermodynamics; slow kinetic processes; thermal conductivity; semiconductor nanowire
Record Number:CaltechAUTHORS:20160930-132814884
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Official Citation:Ariza, M.P.; Martin, C.S.; Ortiz, M. Atomistic modeling and simulation of long-term transport phenomena in nanomaterials. A: COMPLAS XIII. "COMPLAS XIII : proceedings of the XIII International Conference on Computational Plasticity : fundamentals and applications". Barcelona: CIMNE, 2015, p. 238-247
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:70703
Deposited By: Tony Diaz
Deposited On:30 Sep 2016 21:17
Last Modified:03 Oct 2019 16:00

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