Related papers: Scalable Surface Area Characterization by Electrok…
Theory of adsorption on a surface with nanolocal defects is proposed. Two efficacy parameters of surface modification for nanotechnological purposes are introduced, where the modification is a creation of nanolocal artificial defects. The…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
Here we report the polarization dependent non-resonant second harmonic generation (SHG) measurement of the interfacial water molecules at the aqueous solution of the following salts: NaF, NaCl, NaBr, KF, KCl, and KBr. Through quantitative…
We study the surface tension of electrolyte solutions at the air/water and oil/water interfaces. Employing field-theoretical methods and considering short-range interactions of anions with the surface, we expand the Helmholtz free energy to…
Using coarse grained models we investigate the behavior of water adjacent to an extended hydrophobic surface peppered with various fractions of hydrophilic patches of different sizes. We study the spatial dependence of the mean interface…
We examine an electric double layer containing an antagonistic salt in an aqueous mixture, where the cations are small and hydrophilic but the anions are large and hydrophobic. In this situation, a strong coupling arises between the charge…
We introduce a novel approach to learn geometries such as depth and surface normal from images while incorporating geometric context. The difficulty of reliably capturing geometric context in existing methods impedes their ability to…
We show that hydrophilic ions present in a confined, near-critical aqueous mixture can lead to an attraction between like charge surfaces with opposing preferential adsorption of the two species of the mixture, even though the corresponding…
We propose a simplified description of fluid adsorption on heterogenenous micropatterned substrates. Using this approach, we are able to rederive results obtained earlier using effective interfacial Hamiltonian methods and predict a number…
The pore-solid interface and its characteristics play a key role in chemical interactions between minerals in the solid soil matrix and the liquid in pore space and, consequently, solute transport in soils. Specific surface area (SSA),…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
To investigate the effect of wettability on multiphase flow in porous media, hydrophilic glass surfaces are typically modified through a silanization process. This study examines the nanoscale chemical and structural modifications of glass…
We provide a theoretical foundation for the statistical approach for computing the absorption properties of particles in the Rayleigh domain. We present a general method based on the Discrete Dipole Approximation (DDA) to compute the…
The most accepted origin for the water anomalous behavior is the phase transition between two liquids (LLPT) in the supercooled regime connected to the glassy first order phase transition at lower temperatures. Two length scales potentials…
Within these studies, atomic scale molecular dynamics simulations have been performed to analyze the behavior of water droplets and ice clusters on hydrophilic and hydrophobic surfaces subjected to high-frequency vibrations. The methodology…
We investigate the phase diagram of a two-component associating fluid mixture in the presence of selectively adsorbing substrates. The mixture is characterized by a bulk phase diagram which displays peculiar features such as closed loops of…
Grazing incidence x-ray surface scattering has been used to investigate liquid surfaces down to the molecular scale. The free surface of water is well described by the capillary wave model (<z(q)z(-q)> ~ q-2 spectrum) up to wavevectors >…
Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network interatomic potential for MgO, we prove that water…
In this paper we study kinetically rough surfaces which display anomalous scaling in their local properties such as roughness, or height-height correlation function. By studying the power spectrum of the surface and its relation to the…