相关论文: Mathematical Model of a pH-gradient Creation at Is…
Combustion stabilization and enhancement of the flammability limits are mandatory objectives to improve nowadays combustion chambers. At this purpose, the use of an electric field in the flame region provides a solution which is, at the…
We introduce and implement a method to compute stationary states of nonlinear Schr\''odinger equations on metric graphs. Stationary states are obtained as local minimizers of the nonlinear Schr\''odinger energy at fixed mass. Our method is…
Using functional methods, we investigate the sound quanta arising from quantized hydrodynamic fields in simple liquids at low temperatures, under the influence of high-energy processes, coming from non-hydrodynamic degrees of freedom. To…
The density functional approach is used to study the gas-to-liquid and liquid-to-gas nucleation phenomena in a fluid of two-level atoms in an external electrical field. The influence of the field on the surface tension and nucleation and…
A set of Mathematica functions is presented to model classically two of the most important processes in strong field physics, namely high-order harmonic generation (HHG) and above-threshold ionization (ATI). Our approach is based on the…
We carry out the calculation of the surface tension for a model electrolyte to first order in a cumulant expansion about a free field theory equivalent to the Debye-H\"uckel approximation. In contrast with previous calculations, the surface…
We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl,…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
This paper introduces the combination of an advanced double-layer model with electrochemical kinetics to explain electrolyte effects on the alkaline hydrogen evolution reaction. It is known from experimental studies that the alkaline…
The present review includes the description of theoretical methods for the investigations of the spectra of hydrogen-like systems. Various versions of the quasipotential approach and the method of the effective Dirac equation are…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
We study the periodical solutions of a Poisson-gradient PDEs system with bounded nonlinearity. Section 1 introduces the basic spaces and functionals. Section 2 studies the weak differential of a function and establishes an inequality.…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
Atherosclerosis is a chronic inflammatory disease occurs due to plaque accumulation in the inner artery wall. In atherosclerotic plaque formation monocytes and macrophages play a significant role in controlling the disease dynamics. In the…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…
A nonlinear parabolic equation of sixth order is analyzed. The equation arises as a reduction of a model from quantum statistical mechanics, and also as the gradient flow of a second-order information functional with respect to the…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids. The coarse-graining process is based on (i) the adiabatic expansion of the…