相关论文: The Hydration Structure of Carbon Monoxide by Ab I…
CO2 ice is one of the most abundant components in ice-coated interstellar ices besides H2O and CO, but the most favorable path to CO2 ice is still unclear. Molecular dynamics calculations on the ultraviolet photodissociation of different…
Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations…
We modelled \HH\ and CO formation incorporating the fractionation and selective photodissociation affecting CO when \AV\ $\la2$mag. UV absorption measurements typically have N(\cotw)/N(\coth) $\approx 65$ that are reproduced with the…
Convective dissolution is the process by which CO$_2$ injected in deep geological formations dissolves into the aqueous phase, which allows storing it perennially by gravity. The process results from buoyancy-coupled Darcy flow and solute…
Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
This work aims to develop a method based on a structurally reliable ice model and a statistically and physico-chemically robust approach for BE distribution inference, with the aim to be applicable to various relevant interstellar species.…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
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…
We present the rest-frame 200--320 \mm\ spectrum of the z=3.91 quasar \apm, obtained with Z-Spec at the Caltech Submillimeter Observatory. In addition to the \jeight\ to \jthirteen\ CO rotational transitions which dominate the CO cooling,…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
Carbon Dioxide is an important tracer of the chemistry and physics in the terrestrial planet forming zone. Using a thermo-chemical model that has been tested against the mid-infrared water emission we re-interpret the CO2 emission as…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
Carbonated water flooding (CWI) increases oil production due to favorable dissolution effects and viscosity reduction. Accurate modeling of CWI performance requires a simulator with the ability to capture the true physics of such process.…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous…
Structure and dynamics of water remain a challenge. Resolving the properties of hydrogen bonding lies at the heart of this puzzle. Here we employ ab initio Molecular Dynamics (AIMD) simulations over a wide temperature range. The total…
This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…