相关论文: Stochastic 3D modeling of nanostructured NVP/C act…
A stochastic 3D modeling approach for the nanoporous binder-conductive additive phase in hierarchically structured cathodes of lithium-ion batteries is presented. The binder-conductive additive phase of these electrodes consists of carbon…
A spatial stochastic model is developed which describes the 3D nanomorphology of composite materials, being blends of two different (organic and inorganic) solid phases. Such materials are used, for example, in photoactive layers of hybrid…
Li-ion battery performance is strongly influenced by their cathodes' properties and consequently by the 3D microstructure of the particles the cathodes are comprised of. During calendaring and cycling, cracks develop within cathode…
It is well-known that the microstructure of electrodes in lithium-ion batteries strongly affects their performance. Vice versa, the microstructure can exhibit strong changes during the usage of the battery due to aging effects. For a better…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
The 3D microstructure of porous media, such as electrodes in lithium-ion batteries or fiber-based materials, significantly impacts the resulting macroscopic properties, including effective diffusivity or permeability. Consequently,…
The performance of lithium and sodium ion batteries relies notably on the accessibility to carbon electrodes of controllable porous structure and chemical composition. This work reports a facile synthesis of well-defined porous N-doped…
Organic electrode-active materials (OAMs) not only enable a variety of charge and storage mechanisms, but are also safer for the environment and of lower cost compared to materials in commonly used lithium-ion batteries. Cross-linked…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
Catalysis, particularly heterogeneous catalysis, is crucial in the chemical industry and energy storage. Approximately 80% of all chemical products produced by heterogeneous catalysis are produced by solid catalysts, which are essential for…
We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
To discover novel materials with high performance, there have been many attempts to adopt Bayesian optimization (BO) to materials science, owing to its efficiency in navigating complex and high-dimensional design spaces. However, the…
The 3D microstructure of solid oxide fuel cell anodes significantly influences their electrochemical performance, but conventional methods for acquiring high-resolution microstructural 3D data such as focused ion beam scanning electron…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule…
The work function is the parameter of greatest interest in many technological applications involving charge exchange mechanisms at the interface. The possibility to produce samples with a controlled work function is then particularly…
In recent years, the mixed phosphates based polyanionic electrode materials have attracted great attention in sodium-ion batteries due to their structural stability during cycling and open framework for ion diffusion. Here, we report the…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
Enabling lithium (Li)-ion batteries with higher energy densities, longer cycle life, and lower costs will underpin the widespread electrification of the transportation and large-scale energy storage industries. Nickel (Ni)-rich layered…