Related papers: How to adequately describe full range intercalatio…
Anisotropic fluids appear in a diverse array of systems, from liquid-crystal displays to bacterial swarms, and are characterized by orientational order. Large colloidal particles immersed in such environments disturb the medium's…
We perform no-core full configuration calculations for the Lithium isotopes, 6Li, 7Li, and 8Li with the realistic nucleon-nucleon interaction JISP16. We obtain a set of observables, such as spectra, radii, multipole moments, transition…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
This work aims to study the insertion of AlCl_4^- anion in the crystalline structure of oriented pyrolytic graphite (PG) at the point of view of the anion itself. The electronic and atomic structures of the anion at different intercalation…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
The liquid-gas transition of an electroneutral mixture of oppositely charged colloids, studied by Monte Carlo simulations, is found in the low temperature -- low density region. The critical temperature shows a non-monotonous behavior as a…
Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic framework to predict the optical properties of ferroelectrics…
For understanding the stability of Co-free positive electrode material, LiNi0.5Mn0.5O2 was synthesized with different addition amount of lithium during calcination. The valence states of transition metal in the prepared samples were…
A new supersymmetric model for electrons with generalized hopping terms and Hubbard interaction on a one-dimensional lattice is solved by means of the Bethe Ansatz. We investigate the phase diagram of this model by studying the ground state…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
The propagation of light beams is well described using the paraxial approximation, where field components along the propagation direction are usually neglected. For strongly inhomogeneous or shaped light fields, however, this approximation…
We present a simulation study of the one-dimensional $\varphi^4$ lattice theory with long-range interactions decaying as an inverse power $r^{-(1+\sigma)}$ of the intersite distance $r$, $\sigma>0$. We consider the cases of single and…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
We consider strong convergence of the finite differences approximation in space for stochastic reaction diffusion equations with multiplicative noise under a one-sided Lipschitz condition only. We derive convergence with an implicit rate…
We consider the energy landscape of a dissipative Klein-Gordon lattice with a $\phi^4$ on-site potential. Our analysis is based on suitable energy arguments, combined with a discrete version of the \L{}ojasiewicz inequality, in order to…
Theory of low temperature kinetic phenomena in metals without inversion center is developed. Kinetic properties of a metal without inversion center are described by four kinetic equations for the diagonal (intra-band) and the off-diagonal…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
We review integrated dynamical approaches to describe heavy ion reaction as a whole at ultrarelativistic energies. Since final observables result from all the history of the reaction, it is important to describe all the stages of the…
We revisit the proposal of Castin and Weiss [Phys. Rev. Lett. vol. 102, 010403 (2009)] for using the scattering of a quantum matter-wave soliton on a barrier in order to create a coherent superposition state of the soliton being entirely to…