相关论文: Basic and extendable framework for effective charg…

Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge…

A model of a lithium-ion battery containing a cosolvent electrolyte is developed and implemented within the open-source PyBaMM platform. Lithium-ion electrolytes are essential to battery operation and normally contain at least two solvents…

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…

Lithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion intercalation reactions. Using the recently developed Cahn-Hilliard reaction (CHR) theory, we investigate a simple…

Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…

This paper proposes physical-based, reduced-order electrochemical models that are much faster than the electrochemical pseudo 2D (P2D) model, while providing high accuracy even under the challenging conditions of high C-rate and strong…

We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…

A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…

The phenomenological textbook equations for the charge and heat transport are extensively used in a number of fields ranging from semiconductor devices to thermoelectricity. We provide a rigorous derivation of transport equations by solving…

Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…

The solvation environments of Li$^+$ in conventional non-aqueous battery electrolytes, such as LiPF$_6$ in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize the transport properties of…

Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low cost alternative to Li-ion…

Bioelectrochemical systems are electrochemical cells that rely on conductive biofilms covering an electrode. We consider the example of a microbial fuel cell, and we derive a dynamic model of ion transport, biochemical reactions and…

Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…

Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…

The 3D ternary Li_4Ti_5O_12, the Li+-based battery anode, presents the unusual lattice symmetry (a triclinic crystal), band structure, charge density, and density of states, under the first-principles calculations. It belongs to a large…

The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…

Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to…

A stochastic approach for charge transport in diodes is developed in consistency with the laws of electricity, thermodynamics, and microreversibility. In this approach, the electron and hole densities are ruled by diffusion-reaction…

Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion…