| Encoding: | UTF-8 |
| Type: | Package |
| Title: | Stochastic 3D Structure Model for Binder-Conductive Additive Phase |
| Version: | 0.0.1.2 |
| License: | GPL (≥ 3.0) |
| Description: | Simulation of the stochastic 3D structure model for the nanoporous binder-conductive additive phase in battery cathodes introduced in P. Gräfensteiner, M. Osenberg, A. Hilger, N. Bohn, J. R. Binder, I. Manke, V. Schmidt, M. Neumann (2024) <doi:10.48550/arXiv.2409.11080>. The model is developed for a binder-conductive additive phase of consisting of carbon black, polyvinylidene difluoride binder and graphite particles. For its stochastic 3D modeling, a three-step procedure based on methods from stochastic geometry is used. First, the graphite particles are described by a Boolean model with ellipsoidal grains. Second, the mixture of carbon black and binder is modeled by an excursion set of a Gaussian random field in the complement of the graphite particles. Third, large pore regions within the mixture of carbon black and binder are described by a Boolean model with spherical grains. |
| RoxygenNote: | 7.3.2 |
| Imports: | pracma |
| NeedsCompilation: | no |
| Packaged: | 2025-05-07 10:09:42 UTC; mattneum |
| Author: | Matthias Neumann [aut, cre], Phillip Gräfensteiner [aut] |
| Maintainer: | Matthias Neumann <neumann@tugraz.at> |
| Repository: | CRAN |
| Date/Publication: | 2025-05-07 11:30:06 UTC |
Simulate model realization
Description
Simulates a realization of the stochastic 3D structure model on a 3D grid. The default parameters are those fitted to 3D image data of particular cathode material in Gräfensteiner et al. 2024. For a detailed interpretation of model parameters, we refer to Section 3.1.5.
Usage
realize(
lambdaX = 6.355e-11,
alpha1 = 205,
alpha2 = 3944,
gamma = 1.971,
mu = 0.499,
eta = 0.0127,
lambdaY = 9.34e-09,
theta = 0.01052632,
size = 800,
edge = 150,
resolution = 20,
greyscale = c(255, 255),
progress = FALSE
)
Arguments
lambdaX |
intensity of the Boolean model mimicking the graphite particles (default: 0.00000000006355 nm^-3). |
alpha1 |
shape parameter of Gamma distribution modeling the length of one semi-axis of the ellipsoidal grain (default: 205 nm). |
alpha2 |
shape parameter of Gamma distribution modeling the length of one semi-axis of the ellipsoidal grain (default: 3944 nm). |
gamma |
scale parameter of Gamma distribution modeling the length of all semi-axes of the ellipsoidal grain (default: 1.971). |
mu |
threshold of the excursion set model for the mixture of carbon black and binder (default: 0.499). |
eta |
parameter of the covariance function of the underlying Gaussian random field. This parameter controls how fine the mixture of carbon black and binder is (default: 0.0127 nm^-1). |
lambdaY |
intensity of the Boolean model mimicking the large pore regions (default: 0.000000009340 nm^-3). |
theta |
rate parameter of the Exponential distribution modeling the radii of large pores (default: 0.01052632 nm^-1). |
size |
the size of the cubic grid, on which the model is simulated (default: 800). |
edge |
the amount of edge correction used for model simulation (default: 150). The model is realized on a cubic grid, which is extended in each direction by a ceretain number of additional grid points, given by the parameter edge. This avoids edge effects at the boundary. |
resolution |
the physical distance between to grid points in nm (default: 20). Be careful with changing resolutions, see Figure 5 and the corresponding discussion in Gräfensteiner et al. 2024. |
greyscale |
this parameter is a 2D vector, which contains the labels for the mixture of carbon black and binder (first entry) and graphite particles (second entry). Note that the pores are always labeled with zero. (default: (255, 255)) |
progress |
Binary parameter. If true, information regarding the progress of the current model realization is printed. (default: FALSE) |
Value
Returns a model realization in form of a cubic 3D matrix. The length in each direction is given by the parameter 'size'. At each gridpoint the greyscale value of the corresponding phase is stored. The value 0 indicates pores, while the parameters 'greyscale[1]' and 'greyscale[2]' indicate the carbon black/binder-mixture and the graphite particles, respectively.
References
P. Gräfensteiner, M. Osenberg, A. Hilger, N. Bohn, J. R. Binder, I. Manke, V. Schmidt, M. Neumann (2024) <doi:10.48550/arXiv.2409.11080>
Examples
Xi <- realize(size = 10, edge = 10)