Atomistic modeling and simulation of long-term transport phenomena in nanomaterials
Visualitza/Obre
Tipus de documentText en actes de congrés
Data publicació2015
EditorCIMNE
Condicions d'accésAccés obert
Tots els drets reservats. Aquesta obra està protegida pels drets de propietat intel·lectual i
industrial corresponents. Sense perjudici de les exempcions legals existents, queda prohibida la seva
reproducció, distribució, comunicació pública o transformació sense l'autorització del titular dels drets
Abstract
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, along-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. Ournon-equilibrium statistical thermo-dynamics model includes discrete kinetic laws, which govern mass diffusion and head conductionion at atomic scale. In this work, we explore the capabilities and performance of this computational framework through its application to heat conduction problems.
CitacióAriza, 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.
ISBN978-84-944244-6-5
Fitxers | Descripció | Mida | Format | Visualitza |
---|---|---|---|---|
Complas2015_238-247_ATOMISTIC MODELING.pdf | 982,3Kb | Visualitza/Obre |