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Included in this dataset are: 1. Monte Carlo (MC) simulation data used for PDE identification 2. Molecular dynamics (MD) simulation data used for PDE identification 3. LAMMPS input file for PDE validation, Case 1: linear initial C profile 4. LAMMPS input file for PDE validation, Case 2: exponential initial C profile They are used in our manuscript, Learning the Governing PDE of Solid Diffusion from Atomistic Simulations, by Wongelemengist Nadew and Haoran Wang
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Simulation of Fick's Second Law for Spatially Variant Diffusion Coefficients
Simulations of cyclic voltammograms for a system with a spatially variant diffusion profile are presented. An expanded version of Fick’s Second Law is used to account for a diffusion coefficient that varies with x, distance normal to the electrode surface. Parameters to define the slope and magnitude of a linearly graded diffusion profile are described. A one dimensional explicit finite difference simulation method is used and parameters are made to be dimensionless. The simulation is vetted by comparison with Nicholson and Shain simulations and determination of the resolution limits. Morphological changes in cyclic voltammograms are observed that indicate an approach to steady state diffusion.
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- Award ID(s):
- 0809745
- PAR ID:
- 10079463
- Date Published:
- Journal Name:
- ECS transactions
- Volume:
- 53
- Issue:
- 13
- ISSN:
- 1938-6737
- Page Range / eLocation ID:
- 1-6
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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