Related papers: Turing patterns in a 3D morpho-chemical bulk-surfa…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
Redox flow batteries (RFBs) offer the capability to store large amounts of energy cheaply and efficiently, however, there is a need for fast and accurate models of the charge-discharge curve of a RFB to potentially improve the battery…
Brownian Dynamics algorithms are widely used for simulating soft-matter and biochemical systems. In recent times, their application has been extended to the simulation of coarse-grained models of cellular networks in simple organisms. In…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
We study with first-principles methods the interplay between bulk and surface Dirac fermions in three dimensional Dirac semimetals. By combining density functional theory with the coherent potential approximation, we reveal a topological…
Using the Kubo formalism we have calculated the local dynamic conductivity of a bulk, i.e., three-dimensional (3D), Dirac semimetal (BDS). We obtain that at frequencies lower than Fermi energy the metallic response in a BDS film manifests…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
We put forward a tight-binding model for rhombohedral topological insulators materials with the space group $D^{5}_{3d}(R\bar{3}m)$. The model describes the bulk band structure of these materials over the whole Brillouin zone. Within this…
The aim of this paper is to further develop mathematical models for bleb formation in cells, including cell-membrane interactions with linker proteins. This leads to nonlinear reaction-diffusion equations on a surface coupled to fluid…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…
A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…
We present a cost-effective, eco-friendly and accessible method for fabricating three-dimensional, ultralight and flexible millimeter-scale metasurfaces using a household 3D printer. In particular, we fabricate conductive Spilt Ring…
The diffusion-driven Turing instability is a potential mechanism for spatial pattern formation in numerous biological and chemical systems. However, engineering these patterns and demonstrating that they are produced by this mechanism is…
Electrochemical and equivalent-circuit modelling are the two most popular approaches to battery simulation, but the former is computationally expensive and the latter provides limited physical insight. A theoretical middle ground would be…
Physics-based electrochemical battery models derived from porous electrode theory are a very powerful tool for understanding lithium-ion batteries, as well as for improving their design and management. Different model fidelity, and thus…
Despite the widespread use of Scanning Transmission Electron Microscopy (STEM) for observing the structure of materials at the atomic scale, a detailed understanding of some relevant electron beam damage mechanisms is limited. Recent…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…