Simulating charge transport in organic semiconductors and devices: a review

C Groves - Reports on Progress in Physics, 2016 - iopscience.iop.org
Charge transport simulation can be a valuable tool to better understand, optimise and
design organic transistors (OTFTs), photovoltaics (OPVs), and light-emitting diodes (OLEDs) …

Large-scale statistical learning for mass transport prediction in porous materials using 90,000 artificially generated microstructures

B Prifling, M Röding, P Townsend, M Neumann… - Frontiers in …, 2021 - frontiersin.org
Effective properties of functional materials crucially depend on their 3D microstructure. In this
paper, we investigate quantitative relationships between descriptors of two-phase …

Stochastic microstructure modeling and electrochemical simulation of lithium-ion cell anodes in 3D

S Hein, J Feinauer, D Westhoff, I Manke… - Journal of Power …, 2016 - Elsevier
Thermodynamically consistent transport theory is used to compare 3D images of real anode
microstructures from lithium-ion batteries to virtual ones created by a parametric stochastic …

Inverse design of anisotropic spinodoid materials with prescribed diffusivity

M Röding, V Wåhlstrand Skärström, N Lorén - Scientific Reports, 2022 - nature.com
The three-dimensional microstructure of functional materials determines its effective
properties, like the mass transport properties of a porous material. Hence, it is desirable to …

Stochastic 3D modeling of the microstructure of lithium-ion battery anodes via Gaussian random fields on the sphere

J Feinauer, T Brereton, A Spettl, M Weber… - Computational Materials …, 2015 - Elsevier
The performance and durability of lithium-ion batteries are highly dependent on the
microstructures of their components. Recently, methods have been developed that make …

Accurate modeling and evaluation of microstructures in complex materials

P Tahmasebi - Physical Review E, 2018 - APS
Accurate characterization of heterogeneous materials is of great importance for different
fields of science and engineering. Such a goal can be achieved through imaging. Acquiring …

Stochastic 3D microstructure modeling of anodes in lithium-ion batteries with a particular focus on local heterogeneity

B Prifling, M Ademmer, F Single, O Benevolenski… - Computational Materials …, 2021 - Elsevier
Lithium-ion batteries can be considered as one of the most important energy storing devices.
To satisfy the rapidly growing demand for higher energy densities, as for example required …

MULTIBAT: Unified workflow for fast electrochemical 3D simulations of lithium-ion cells combining virtual stochastic microstructures, electrochemical degradation …

J Feinauer, S Hein, S Rave, S Schmidt… - Journal of …, 2019 - Elsevier
We present a simulation workflow for efficient investigations of the interplay between 3D
lithium-ion electrode microstructures and electrochemical performance, with emphasis on …

On a pluri-Gaussian model for three-phase microstructures, with applications to 3D image data of gas-diffusion electrodes

M Neumann, M Osenberg, A Hilger, D Franzen… - Computational Materials …, 2019 - Elsevier
A pluri-Gaussian model for three-phase microstructures is presented and relationships
between model parameters and microstructure characteristics are discussed. In particular …

Fitting Laguerre tessellation approximations to tomographic image data

A Spettl, T Brereton, Q Duan, T Werz… - Philosophical …, 2016 - Taylor & Francis
The analysis of polycrystalline materials benefits greatly from accurate quantitative
descriptions of their grain structures. Laguerre tessellations approximate such grain …