Related papers: Phase-field modeling on the diffusion-driven proce…
The cause of electron transfer in contact electrification is one of the most hotly debated physical problems today. In this study, the electron transfer is hypothesized to be partly driven by the surface dipole induced potential during…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
The equations for phase transitions temperatures, order parameters and critical concentrations of components have been derived for mixed ferroelectrics. The electric dipoles randomly distributed over the system were considered as a random…
Lithium-ion batteries are playing a key role in the sustainable energy transition. To fully exploit the potential of this technology, a variety of modeling, estimation, and prediction problems need to be addressed to enhance its design and…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
The theoretical and experimental study of energy transfer in photosynthesis has revealed an interesting transport regime, which lies at the borderline between classical transport dynamics and quantum-mechanical interference effects.…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
The transport of individual entities through interconnected structures is a process of practical relevance both in biology and technology. Examples are given by diffusive dynamics of molecules in porous structures. In soft environments,…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
The density driven Mott transition is studied by means of Dynamical Mean-Field Theory in the Hubbard-Holstein model, where the Hubbard term leading to the Mott transition is supplemented by an electron-phonon (e-ph) term. We show that an…
We study the probability distribution of a current flowing through a diffusive system connected to a pair of reservoirs at its two ends. Sufficient conditions for the occurrence of a host of possible phase transitions both in and out of…
In the race to reduce global CO2 emissions and achieve net-zero, chemomechanics must play a critical role in the technological development of current and next-generation batteries to improve their energy storage capabilities and their…
Understanding the structure of real data is paramount in advancing modern deep-learning methodologies. Natural data such as images are believed to be composed of features organized in a hierarchical and combinatorial manner, which neural…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
Parallel thermal conduction along stochastic magnetic field lines may be reduced because the heat conducting electrons become trapped and detrapped between regions of strong magnetic field (magnetic mirrors). The problem reduces to a simple…
Diffuse interface models are widely used to describe evolution of multi-phase systems of different nature. Dispersed "inclusions", described by the phase field distribution, are usually three dimensional objects. When describing elastic…
Many fundamental processes of structural changes at surfaces occur on a pico- or femtosecond time scale. In order to study such ultra-fast processes, we have combined modern surface science techniques with fs-laser pulses in a pump-probe…
Traditional equivalent circuit models (ECMs) have difficulties in estimating battery internal states due to the lack of relevant physics, such as the lithium diffusion in active particles. Here we configure a circuit network to describe the…
In a system with one conserved charge the charge diffusion is modified by non-linear self-interactions within an effective field theory (EFT) of diffusive fluctuations. We include the slowest ultraviolet (UV) mode, constructing a…
Diffusion currents are theoretically examined in two-dimensional Dirac materials, such as those of the transition metal dichalcogenides (TMD) family. The transversal effects are analogues of the valley Hall (VHE) and photogalvanic (PGE)…