Related papers: The Hydration Structure of Carbon Monoxide by Ab I…
Observations by ISO and Spitzer towards young stellar objects (YSOs) showed that CO$_2$ segregates in the icy mantles covering dust grains. Thermal processing of ice mixture was proposed as responsible for the segregation. Although several…
We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble averaging and lattice Monte Carlo…
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…
The chemistry of carbon in aqueous fluids at extreme pressure and temperature conditions is of great importance to Earth's deep carbon cycle, which substantially affects the carbon budget at Earth's surface and global climate change. At…
Accurate prediction of the water properties from a low-cost ab-initio method still a foremost problem for chemists and physicist. Though density functional approaches starting from semilocal to hybrid functionals are tested, those are not…
The dissolution and subsequent mass transfer of carbon dioxide gas into liquid barriers plays a vital role in many environmental and industrial applications. In this work, we study the downward dissolution and propagation dynamics of CO2…
We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…
Theoretical and observational investigations have indicated that the abundance of carbon monoxide (CO) is very sensitive to intrinsic properties of the gaseous medium, such as density, metallicity, and the background UV field. In order to…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (H$_2$CO). This simplest carbonylic compound is central to the formation of complex organics in cold…
We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or "lambda-path" technique to compute the intrinsic hydration free energies of Li+, Cl-, and Ag+ ions. Using the Perdew-Burke-Ernzerhof…
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…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or…
We combine modeling and measurements to investigate the dynamics of convective carbon dioxide (CO$_2$) dissolution in a pressure-volume-temperature cell, extending a recent study by Wen et al. (J. Fluid Mech., vol. 854, 2018, pp. 56--87) at…
The hydration of ions in nanoscale hydrated clusters is ubiquitous and essential in many physical and chemical processes. Here we show that the hydrolysis reaction is strongly affected by relative humidity. The hydrolysis of CO32- with n =…
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of…
Dissolution of CO$_2$ in water followed by the subsequent hydrolysis reactions is of great importance to the global carbon cycle, and carbon capture and storage. Despite enormous previous studies, the reactions are still not fully…
In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rutile TiO2 (110) surfaces were investigated using ab initio…