Related papers: Validation of a model for an ionic electro-active …
Nafion is a perfluorosulfonated polymer, widely used in Proton Exchange Membrane Fuel Cells. This polymer adopts a complex structural organisation resulting from the microsegregation between hydrophobic backbones and hydrophilic sulfonic…
For a microchamber filled with a binary electrolyte and containing a flat un-biased center electrode at one wall, we employ three numerical models to study the strength of the resulting induced-charge electro-osmotic (ICEO) flow rolls: (i)…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
This paper contains the foundation for a new Particle-In-Cell model for gas discharges, based on Ito diffusion and Kinetic Monte Carlo (KMC). In the new model the electrons are described with a microscopic drift-diffusion model rather than…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
Four series of tensile loading-unloading tests are performed on isotactic polypropylene in the sub-yield domain of deformations at room temperature. In the first series, injection-molded specimens are used as produced, whereas in the other…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
The behavior of polymers in combined flow and electric fields underlies many manufacturing processes but remains poorly understood. To address this, we model charged polymers across scales. We extend the original Rouse model for a…
Magnetic flux distribution across a high-temperature superconductor strip is measured using magneto-optical imaging at 15 K. Both the current-carrying state and the remanent state after transport current are studied up to the currents 0.97…
We consider the Ising model on the hexagonal lattice evolving according to Metropolis dynamics. We study its metastable behavior in the limit of vanishing temperature when the system is immersed in a small external magnetic field. We…
Polymer chains with hard-core interaction on a two-dimensional lattice are modeled by directed random walks. Two models, one with intersecting walks (IW) and another with non-intersecting walks (NIW) are presented, solved and compared. The…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
In this work, we investigate the dynamics of interacting particle systems subjected to repulsive forces, such as lattices of magnetized particles. To this end, we first develop a general model capable of capturing the complete dynamical…
Physically assembled gels have promising applications in many fields because of their tunable mechanical properties. Here, we report the mechanical properties as a function of polymer volume fraction ($\phi$) for a physical gel system…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
We study the thermodynamic properties of a semiflexible polymer confined inside strips of widths L<=9 defined on a square lattice. The polymer is modeled as a self-avoiding walk and a short range interaction between the monomers and the…
Two series of uniaxial tensile tests are performed on isotactic polypropylene with the strain rates ranging from 5 to 200 mm/min. In the first series, injection-molded specimens are used without thermal pre-treatment, whereas in the other…
The static density response of the uniform electron gas is of fundamental importance for numerous applications. Here, we employ the recently developed \textit{ab initio} permutation blocking path integral Monte Carlo (PB-PIMC) technique…
Electromechanical coupling through piezoelectric polymer chains allows the emission of organic molecules in active nanowires to be tuned. This effect is evidenced by highly bendable arrays of counter-ion dye-doped nanowires made of a…