Related papers: Combining Molecular Dynamics and Experimental Meth…
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…
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the performance of these devices, which are often operated at…
When electrolyte solutions are confined in micro- and nanochannels their conductivity is significantly different from those in a bulk phase. Here we revisit the theory of this phenomenon by focusing attention on the reduction in the ion…
Battery management systems may rely on mathematical models to provide higher performance than standard charging protocols. Electrochemical models allow us to capture the phenomena occurring inside a lithium-ion cell and therefore, could be…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Electropermeabilization is a clinical technique in cancer treatment to locally stimulate the cell metabolism. It is based on electrical fields that change the properties of the cell membrane. With that, cancer treatment can reach the cell…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy changes associated with charge excitations…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
We present an electron tomography method that allows for the identification of hundreds of electrocatalyst nanoparticles with one-to-one correspondence before and after electrochemical aging. This method allows us to track, in…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Microscopy (ec-TEM) with Gas…
A molten carbonate fuel cell (MCFC) is an electro-chemical energy conversion technology that runs on natural gas and employs a molten salt electrolyte. In order to keep the electrolyte in this state, the cell must be kept at a temperature…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
A calorimeter was built to measure the heat from a porous capacitive working electrode connected in a three-electrode configuration. This makes it possible to detect differences between cathodic and anodic heat production. The…
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…