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The study of the interaction between graphene oxide and arsenic is of great relevance towards the development of adsorbent materials and as a way to understand how these two materials interact in the environment. In this work we show that…
Oxide ceramics are sensitive to slow crack growth because adsorption of water can take place at the crack tip, leading to a strong decrease of the surface energy in humid (or air) conditions. This is a major drawback concerning demanding,…
An important feature of Cr3+ is the ability to tune the absorption and emission spectra by changing the host. However, in some cases, different emission spectra can be detected in samples with similar Racah parameters. The present paper…
In this paper we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic…
We study how adsorption of a near-critical binary mixture in a nanopore is modified by flow inside the pore. We identify three types of steady states upon variation of the pore P\'{e}clet number (${\rm Pe}_p$), which can be reversibly…
X-ray absorption spectroscopy was used to study the microscopic origin of conductance and resistive switching in chromium doped strontium titanate (Cr:SrTiO3). Differences in the x-ray absorption near edge spectroscopy (XANES) at the Cr…
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC…
The ionic selectivity of nanopores is crucial for the energy conversion based on nanoporous membranes. It can be significantly affected by various parameters of nanopores and the applied fields driving ions through porous membranes. Here,…
Nanoporous carbon-based supercapacitors store electricity through adsorption of ions from the electrolyte at the surface of the electrodes. Room temperature ionic liquids, which show the largest ion concentrations among organic liquid…
Extensive molecular dynamics simulations of water permeation and ion selectivity of the single-walled carbon nanotubes with the radial deformation are presented . The simulated results indicate that there is a close relationship between the…
We have systematically investigated the $Na_xCoO_2$ system doped with Cu, Y, Sn, W, Au and Bi for $x$ = 0:5; 0:75 and 1.00 using density functional theory. Sn, W, and Bi always substitute a Co while Au always substitutes a Na regardless of…
We present chronocoulometry experiments and equilibrium Monte Carlo simulations for the electrosorption of Br and Cl on Ag(100) single-crystal electrode surfaces. Two different methods are used to calculate the long-range part of the…
Anion exchange at positively charged interfaces plays an important role in a variety of physical and chemical processes. However, the molecular scale details of these processes, especially with heavy and large anionic complexes, are not…
STIS Echelle observations at a resolution of 10 km/s and UVES/VLT spectroscopy at a resolution of 7 km/s of the luminous QSO HE 0515-4414 (z_em = 1.73, B = 15.0) reveal four intervening O VI absorption systems in the redshift range 1.2 <…
We present a theoretical investigation on possible selection of olfactory receptors (ORs) as sensing components of nanobiosensors. Accordingly, we generate the impedance spectra of the rat OR I7 in the native and activated state and analyze…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
Using a synergistic combination of experimental and computational methods, we shed light on the unusual solubility of (Cr,Ti)3AlC2 MAX phase, showing that it may accommodate Cr only at very low concentrations (<2at%) or at the exact…