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It is well-known that the electric field can induce phase transitions between superconducting, metallic and insulating states in thin-film materials due to its control of the charge carrier density. Since a similar effect on the charge…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
Two types of surface models have been investigated by Monte Carlo simulations on triangulated spheres with compartmentalized domains. Both models are found to undergo a first-order collapsing transition and a first-order surface fluctuation…
In this paper, phase field models are developed for multi-component vesicle membranes with different lipid compositions and membranes with free boundary. These models are used to simulate the deformation of membranes under the elastic…
Sandpiles have become paradigmatic systems for granular flow studies in statistical physics. New directions of investigations are discussed here. Rather than varying the nature of the pile (sand, salt, rice,..) we have investigated changes…
The scalar field theory and the scalar electrodynamics quantized in the flat gap are considered. The dynamical effects arising due to the boundary presence with two types of boundary conditions (BC) satisfied by scalar fields are studied.…
A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out…
A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…
In quantum field theories with topological sectors, a non-perturbative quantity of interest is the topological susceptibility chi_t. In principle it seems straightforward to measure chi_t by means of Monte Carlo simulations. However, for…
Supercapacitors store energy via the formation of an electric double layer, which generates a strong electric field at the electrode-electrolyte interface. Unlike conventional metallic electrodes, graphene-derived materials suffer from a…
The ability to control wettability is important for a wide range of technological applications in which precise microfluidic handling is required. It is known that predesigned roughness at a micro- or nano- scale enhances the wetting…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
We present a new phase-field model of solidification which allows efficient computations in the regime when interface kinetic effects dominate over capillary effects. The asymptotic analysis required to relate the parameters in the…
Molecular dynamics (MD) simulations of the zeta potential are so poor that it has become common to term their predictions 'apparent'. Here we demonstrate how zeta potentials that agree with measured values can be calculated by: (1)…
In this work, a new class of vector-valued phase field models is presented, where the values of the phase parameters are constrained by a convex set. The generated phase fields feature the partition of the domain into patches of distinct…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
A modeling of metasurfaces in the finite element method (FEM) based on generalized sheet transition conditions (GSTCs) is presented. The discontinuities in electromagnetic fields across a metasurface as represented by the GSTC are modeled…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…