Related papers: Combining Molecular Dynamics and Experimental Meth…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
Microfluidic fuel cells (MFCs) are microfluidic electrochemical conversion devices that are used to power small pieces of electrical equipment. Their performance relies on the improvement of the mass transfer of the reactants at the…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Lithium-ion (Li-ion) batteries are ubiquitous in modern energy storage systems, highlighting the critical need to comprehend and optimize their performance. Yet, battery models often exhibit poor parameter identifiability which hinders the…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
In this paper, we address the problem of online parameter estimation of a Proton Exchange Membrane Fuel Cell (PEMFC) polarization curve, that is the static relation between the voltage and the current of the PEMFC. The task of designing…
LiFePO4-based cathodes suffer from various degradation mechanisms which influences the battery performance. In this paper morphological and structural degradation phenomena in laboratory cathodes made of LiFePO4 (LFP) mixed with carbon…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
Two theory-driven models of electron ionization cross sections, the Binary-Encounter-Bethe model and the Deutsch-M\"ark model, have been design and implemented; they are intended to extend the simulation capabilities of the Geant4 toolkit.…
The paper presents results and discussion of electron dynamics in molecules in which intense ultrafast pulse drives multiphoton ionization, high harmonic generation, and charge resonance due to the Rabbi flopping in the regime of Charge…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
Electrode polarization error is the biggest problem when measuring the low frequency dielectric properties of electrolytes or suspensions of particles, including cells, in electrolytes. We present a simple and robust method to remove the…
The question of if silica nanoparticles can enhance the ionic conductivity of a polymer electrolyte above its crystallization temperature has remained unclear for the two decades following the first experiments on these systems. We use…
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…
Lithium-ion batteries are widely used in electric vehicles and grid energy storage systems. Compared to cylindrical batteries, prismatic cells are the primary choice because of their advantage for dense packing. However, thermal runaway and…
We use a coarse-grained molecular dynamics model to study the electrophoretic behaviour of flexible polyelectrolyte chains. We first characterize the static properties of the model with respect to the chain length, the polyelectrolyte…