Related papers: CO$_2$ and NO$_2$ Formation on Amorphous Solid Wat…
Interstellar and cometary ices play an important role in the formation of planetary systems around young stars. Their main constituent is amorphous solid water (ASW). Although ASW is widely studied, vibrational energy dissipation and…
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation,…
Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…
Chemical processes taking place on ice-grain mantles are pivotal to the complex chemistry of interstellar environments. In this study, we conducted a comprehensive analysis of the catalytic effects of an amorphous solid water (ASW) surface…
Nonthermal desorption of molecules from icy grain surfaces is required to explain molecular line observations in the cold gas of star-forming regions. Chemical desorption is one of the nonthermal desorption processes and is driven by the…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
We numerically examine solutal convection in porous media, driven by the dissolution of carbon dioxide (CO2) into water---an effective mechanism for CO2 storage in saline aquifers. Dissolution is associated with slow diffusion of free-phase…
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…
Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…
We present the first accurate rate coefficients for the rotational excitation of CO by H2O in the kinetic temperature range 5-100 K. The statistical adiabatic channel method (SACM) is combined with a high-level rigid-rotor CO-H2O…
Demixing of binary fluids subjected to slow temperature ramps shows repeated waves of nucleation which arise as a consequence of the competition between generation of supersaturation by the temperature ramp and relaxation of supersaturation…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
Using the high angular resolution provided by the ALMA interferometre we want to resolve the COM emission in the hot molecular core Sagittarius B2(N1) and thereby shed light on the desorption process of Complex Organic Molecules (COMs) in…
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on…
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO$_2$) hydrate dissociation line conditions has been determined through molecular dynamic simulations. In particular, we have…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…