Related papers: Thermodynamic Charge Partition in Accumulation-Lay…
We reveal the existence of stacking-dependent spatial(SDS) charge separation in graphitic carbonic nitride (g-C3N4) layers, with the density functional theory (DFT) calculations. In g-C3N4 bilayers, such SDS charge separation is found in…
The celebrated work of Onsager on hard particle systems, based on the truncated second order virial expansion, is valid at relatively low volume fractions for large aspect ratio particles. While it predicts the isotropic-nematic phase…
The hallmark of active matter is the autonomous directed motion of its microscopic constituents driven by consumption of energy resources. This leads to the emergence of large scale dynamics and structures without any equilibrium…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
We investigate excitons in stacked transition metal dichalcogenide (TMDC) layers under perpendicularly applied electric field, herein MoSe$_2$/WSe$_2$ van der Waals heterostructures. Band structures are obtained with density functional…
Phase transitions impose topological constraints on thermodynamic state variables, masking energetic fluctuations at the phase boundary. This constraint is most apparent in melting systems, where temperature remains pinned despite continued…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
We present theoretical analyses and numerical simulations for the adhesion-induced phase separation of multi-component membranes with two types of ligand-receptor complexes (junctions). We show that after integrating all possible…
We use techniques in the shuffle algebra to present a formula for the partition function of a one-dimensional log-gas comprised of particles of (possibly) different integer charges at certain inverse temperature $\beta$ in terms of the…
We develop a quantum mechanical theory to describe the optical response of semiconductor nanostructures with a particular emphasis on higher-order harmonic Generation. Based on a tight-binding approach we take all two-particle correlations…
We study the partitioning of cosolute particles in a thin film of a semi-flexible polymer network by a combination of coarse-grained (implicit-solvent) stochastic dynamics simulations and mean-field theory. We focus on a wide range of…
The Poisson-Boltzmann equation for a strongly charged plate inside a generic charge-asymmetric electrolyte is solved using the method of asymptotic matching. Both near field and far field asymptotic behaviors of the potential are…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
We investigate the finite temperature expectation values of the charge and current densities for a complex scalar field with nonzero chemical potential in background of a flat spacetime with spatial topology $R^{p}\times (S^{1})^{q}$. Along…
A modified model of metal-semiconductor contacts is applied to analyze the capacitance-voltage and current-voltage characteristics of metal-ferroelectric-metal structures. The ferroelectric polarization is considered as a sheet of surface…
We study a system composed of two parallel totally asymmetric simple exclusion processes with open boundaries, where the particles move in the two lanes in opposite directions and are allowed to jump to the other lane with rates inversely…
Because micro-ions accumulate around highly charged colloidal particles in electrolyte solutions, the relevant parameter to compute their interactions is not the bare charge, but an effective (or renormalized) quantity, whose value is…
Integrable systems feature an infinite number of conserved charges and on hydrodynamic scales are described by generalised hydrodynamics (GHD). This description breaks down when the integrability is weakly broken and sufficiently large…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Aging and stability of gaseous ionization detectors are intricately related to charging up, accumulation of space charge and formation of discharges. All these phenomena, in their turn, depend on the dynamics of charged particles within the…