Related papers: Phase-field modeling on the diffusion-driven proce…
Since the dawn of the space age, observations of energetic particles in planetary radiation belts have been interpreted within a diffusive transport framework, even though the processes that populate and deplete these belts produce highly…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
Electron transfer (ET) in molecular donor-acceptor dye systems is crucial for charge transport in organic semiconductors. Classically, ET rates should decrease with increasing donor-acceptor distance while the microscopic mechanism is more…
We describe a phase-field model for the electrodeposition process that forms dendrites within metal-anode batteries. We derive the free energy functional model, arriving at a system of partial differential equations that describe the…
In this paper we study the dynamical properties of charged systems immersed in an external magnetic field and perturbed by a set of scalar operators breaking translations either spontaneously or pseudo-spontaneously. By combining…
Theoretical calculations of the electrical conductivity and electroosmotic transfer as functions of the disperse phase volume fraction and non-dissolving boundary layer thickness were provided on the basis of the cell theory of…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
Use of electrode materials that show phase change behavior and hence drastic changes in electrochemical activity during operation, have not been explored for Li-ion batteries. Here we demonstrate the vanadium oxide (VO2) cathode that…
We investigate the motion of charged particles in a turbulent electrostatic potential using guiding-center theory. By increasing the Larmor radius, the dynamics exhibit close-to-ballistic transport properties. The transition from diffusive…
The problem of eliminating fast-relaxing variables to obtain an effective drift-diffusion process in position is solved in a uniform and straightforward way for models with velocity a function jointly of position and fast variables. A more…
We have studied the electrical field induced conductance transition in thin film of Perylenetetracarboxylic dianhydride sandwiched between two metal electrodes, from an insulating state to conducting state with a high ON-OFF ratio in those…
Phase field crystal (PFC) models constitute a field theoretical approach to solidification, melting and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain…
Particles with ligand-receptor contacts bind and unbind fluctuating "legs" to surfaces, whose fluctuations cause the particle to diffuse. Quantifying the diffusion of such "nanoscale caterpillars" is a challenge, since binding events often…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
Diffusion driven by temperature or concentration gradients is a fundamental mechanism of energy and mass transport, which inherently differs from wave propagation in both physical foundations and application prospects. Compared with…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
We have previously discussed the diffusion limited problem of the bounded one-dimensional multitrap system where no external fiel is included and pay special attention to the transmission of the diffusing particles through the system of…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
We study the collective electronic excitations in metallic single- and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…