Related papers: A phenomenological model for interstitial hydrogen…
The photomolecular effect has been hypothesized to enhance evaporation of water at visible wavelengths. This study develops a measurement technique to investigate its presence and magnitude at the liquid-vapor interface of water. The…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
We carried out synthetic observations of interstellar atomic hydrogen at 21cm wavelength by utilizing the magneto-hydrodynamical numerical simulations of the inhomogeneous turbulent interstellar medium (ISM) Inoue and Inutsuka (2012). The…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
The HIFI instrument on board the Herschel Space Observatory has been used to observe interstellar nitrogen hydrides along the sight-line towards G10.6-0.4 in order to improve our understanding of the interstellar chemistry of nitrogen. We…
Interplay between hydrogen and nanovoids, despite long-recognized as a central aspect in hydrogen-induced damages in structural materials, remains poorly understood. Focusing on tungsten as a model BCC system, the present study, for the…
We obtained a high-resolution VLT-UVES spectrum of the quasar Q2348-011 over a wavelength range that covers most of the prominent metal and molecular absorption lines from the log N(HI)=20.50+-0.10 damped Lyman-alpha system at zabs=2.43.…
New asymptotic models are formulated to capture the thermal transfer across falling films. These models enable to simulate a wide range of Biot and Peclet number values, without displaying nonphysical behaviors. The models correctly capture…
We present a new method for extracting a mass parameter using time-dependent density functional theory for an arbitrary physical system, provided the adiabatic limit is achievable. This approach works for collective variables also in the…
Equilibrium constants for Hydrogen and Helium isotopes as a function of density and temperature are measured in the framework of the study made by Qin et al. [Qin L et al 2012 Phys. Rev. Lett. 108 172701]. We review and comment on all…
The present work presents a density-functional microscopic model of soft biological tissue. The model was based on a prototype molecular structure from experimentally resolved collagen peptide residues and water clusters and has the…
New liquid drop model with the isospin-square dependence of the volume and surface energy terms is applied to reproduce experimentally known masses of nuclei with number of protons and neutrons larger or equal to twenty. The ground-state…
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
We present a wide grid of models for the structure and transmission properties of warm absorbers in active galactic nuclei (AGN). Contrary to commonly used constant density models, our absorbing cloud is assumed to be under constant total…
Hydrophobic interactions provide driving forces for protein folding, membrane formation, and oil-water separation. Motivated by information theory, the poorly understood nonpolar solute interactions in water are investigated. A simple…
Every time a chemical reaction occurs, an energy exchange between reactants and environment exists, which is defined as the enthalpy of the reaction. In the last decades, research has resulted in an increasing number of devices at the…
Nearly one third of all nitrogen oxides are removed from the atmosphere through the reactive uptake of N$_2$O$_5$ into aqueous aerosol. The primary step in reactive uptake is the rapid hydrolysis of N$_2$O$_5$, yet despite significant…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…