Multiscale simulation of ion migration for battery systems
Multiscale simulation of ion migration for battery systems
View/Date of Publication
11.2012Publisher
Institut für Numerische Simulation (INS)Publisher Location
BonnMetadata
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Citable Link (Handle URI) 
https://hdl.handle.net/20.500.11811/11938
Abstract
In this paper we describe a multi-scale approach to ion migration processes, which involves a bridging from the atomic scale to the macroscopic scale. To this end, the diffusion coefficient of a material i.e. a macroscopic physical quantity, will be appropriately determined from molecular dynamics simulations on the microscale. This way, performance predictions become possible prior to material synthesis. However, standard methods produce in general wrong results for ensemble setups which correspond to battery or capacitor applications.
We introduce a novel method to derive correct values also for such problems. These values are then used in a macroscopic system of partial differential equation (Poisson-Nernst-Planck system) for the numerical simulation of ion migration in a battery.
We introduce a novel method to derive correct values also for such problems. These values are then used in a macroscopic system of partial differential equation (Poisson-Nernst-Planck system) for the numerical simulation of ion migration in a battery.
Classification (DDC)
510 Mathematik 518 Numerische AnalysisFirst Publication
https://ins.uni-bonn.de/publication/preprintsRelated Publications
https://doi.org/10.1557/opl.2013.469Part of Series
INS Preprints ; 1208Neuen, Christian; Griebel, Michael; Hamaekers, Jan: Multiscale simulation of ion migration for battery systems. In: INS Preprints, 1208.
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11938
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11938
@unpublished{handle:20.500.11811/11938,
author = {{Christian Neuen} and {Michael Griebel} and {Jan Hamaekers}},
title = {Multiscale simulation of ion migration for battery systems},
publisher = {Institut für Numerische Simulation (INS)},
year = 2012,
month = nov,
INS Preprints},
volume = 1208,
note = {In this paper we describe a multi-scale approach to ion migration processes, which involves a bridging from the atomic scale to the macroscopic scale. To this end, the diffusion coefficient of a material i.e. a macroscopic physical quantity, will be appropriately determined from molecular dynamics simulations on the microscale. This way, performance predictions become possible prior to material synthesis. However, standard methods produce in general wrong results for ensemble setups which correspond to battery or capacitor applications.
We introduce a novel method to derive correct values also for such problems. These values are then used in a macroscopic system of partial differential equation (Poisson-Nernst-Planck system) for the numerical simulation of ion migration in a battery.},
url = {https://hdl.handle.net/20.500.11811/11938}
}
author = {{Christian Neuen} and {Michael Griebel} and {Jan Hamaekers}},
title = {Multiscale simulation of ion migration for battery systems},
publisher = {Institut für Numerische Simulation (INS)},
year = 2012,
month = nov,
INS Preprints},
volume = 1208,
note = {In this paper we describe a multi-scale approach to ion migration processes, which involves a bridging from the atomic scale to the macroscopic scale. To this end, the diffusion coefficient of a material i.e. a macroscopic physical quantity, will be appropriately determined from molecular dynamics simulations on the microscale. This way, performance predictions become possible prior to material synthesis. However, standard methods produce in general wrong results for ensemble setups which correspond to battery or capacitor applications.
We introduce a novel method to derive correct values also for such problems. These values are then used in a macroscopic system of partial differential equation (Poisson-Nernst-Planck system) for the numerical simulation of ion migration in a battery.},
url = {https://hdl.handle.net/20.500.11811/11938}
}
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