Related papers: First-Principles Approach for Energy Level Alignme…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
In this paper, we introduce a diffuse interface model for describing the dynamics of mixtures involving multiple (two or more) phases. The coupled hydrodynamical system is derived through an energetic variational approach. The total energy…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
The dielectric constant ($\varepsilon^{\prime}$) of interfacial water is an important parameter, but its measurement has posed challenges, and no consensus has been reached on a generalized expression. We derived a formula for…
Local polarization effects, induced by mono and divalent positive ions in water, influence (and in turn are influenced by) the large scale structural properties of the solvent. Experiments can only distinguish this process of interplay in a…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
Shear and bulk viscosity of liquid water and Argon are evaluated from first principles in the Density Functional Theory (DFT) framework, by performing Molecular Dynamics simulations in the NVE ensemble and using the Kubo-Greenwood…
The electronic structure, chemical bonding and interface component in ZrN-AlN nanocomposites formed by phase separation during thin film deposition of metastable Zr1-xAlxN (x=0.0, 0.12, 0.26, 0.40) is investigated by resonant inelastic…
Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The…
This paper discusses a relation between the re-initialization equation of the level-set functions derived by Wac{\l}awczyk [J.Comp.Phys., 299, (2015)] and the condition for the phase equilibrium provided by the stationary solution to the…
We study the effective forces acting between colloidal particles trapped at a fluid interface which itself is exposed to a pressure field. To this end we apply what we call the ``force approach'', which relies solely on the condition of…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
Motivated by numerically modeling surface waves for inviscid Euler equations, we analyze linear models for damped water waves and establish decay properties for the energy for sufficiently regular initial configurations. Our findings give…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…