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The viscosity of methane and carbon dioxide hydrate systems were measured using a high-pressure rheometer up to 30 MPag. Where hydrate formation was not detected, the effect of temperature on the viscosity was one order of magnitude higher…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
The most usual tracer of molecular gas is line emission from CO. However, the reliability of that tracer has long been questioned in environments different from the Milky Way. We study the relationship between H2 and CO abundances using a…
JWST has shown that CO2 and CO are common on the surfaces of objects in the Kuiper belt and have apparent surface coverages even higher than that of water ice, though water ice is expected to be significantly more abundant in the bulk…
CO2 cooling systems are the wave of the future for industrial refrigeration. CO2 refrigeration systems are gaining traction in recent years which involves heat transfer between CO2 and the base fluid. The high viscosity of CO2 is of…
The physical mechanism of CO2 trapping in porous media by capillary trapping (pore scale) incorporates a number of related processes, i.e. residual trapping, trapping due to hysteresis of the relative permeability, and trapping due to…
Geological storage of CO$_2$ in deep saline aquifers is a promising measure to mitigate global warming by reducing the concentration of this greenhouse gas in the atmosphere. When CO$_2$ is injected in the geological formation, it dissolves…
We investigate how the existence of hydrogen molecules on grain surfaces may affect H$_2$ formation efficiency in diffuse and translucent clouds. Hydrogen molecules are able to reduce the desorption energy of H atoms on grain surfaces in…
Deep saline aquifers used for CO$_2$ sequestration are commonly made of sedimentary formations consisting of several layers of distinguishable permeability. In this work, the effect of a non-monotonic, vertically varying permeability…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
The use of CO2 as a natural refrigerant in data center cooling, oil recovery and in CO2 capture and storage which is gaining traction in recent years involves heat transfer between CO2 and the base fluid. A need arises to improve the…
The mobility of lighter species on the surface of interstellar dust grains plays a crucial role in forming simple through complex molecules. Carbon monoxide is one of the most abundant molecules, its surface diffusion on the grain surface…
Photo-ionization is the accepted mechanism for the propagation of positive streamers in air though the parameters are not very well known; the efficiency of this mechanism largely depends on the presence of both nitrogen and oxygen. But…
Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy…