相关论文: Modeling of Ex-Situ Dissolution for Geologic Seque…
Atmospheric Carbon Monoxide (CO) provides a window on the chemistry of the atmosphere since it is one of few chemical constituents that can be remotely sensed, and it can be used to determine budgets of other greenhouse gases such as ozone…
We demonstrate from molecular dynamics simulations that windowed carbon nanotubes can efficiently separate CO2 from the CO2/CH4 mixture, resembling polymeric hollow fibers for gas separation. Three CO2/CH4 mixtures with 30%, 50% and 80% CO2…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
This paper discusses axi-symmetric flow during CO2 injection into a non-adiabatic reservoir accounting for Joule-Thomson cooling and steady-state heat exchange between the reservoir and the adjacent layers by Newtons law. An exact solution…
Oxidation of SiC produces SiO2 while CO is released. A `reoxidation' step at lower temperatures is, however, necessary to produce high-quality SiO2. This step is believed to cleanse the oxide of residual C without further oxidation of the…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…
A mathematical model is developed to describe column adsorption when the contaminant constitutes a significant amount of the fluid. This requires modelling the variation of pressure and velocity, in addition to the usual…
An efficient compositional framework is developed for simulation of CO2 storage in saline aquifers during a full-cycle injection, migration and post-migration processes. Essential trapping mechanisms, including structural, dissolution, and…
The surface processes on interstellar dust grains have an important role in the chemical evolution in molecular clouds. Hydrogenation reactions on ice surfaces have been extensively investigated and are known to proceed at low temperatures…
The global push to advance Carbon Capture and Sequestration initiatives and green energy solutions, such as geothermal, have thrust new demands upon the current state-of-the-art subsurface fluid simulators. The requirement to be able to…
This study focuses on the formation of two molecules of astrobiological importance - glycolaldehyde (HC(O)CH2OH) and ethylene glycol (H2C(OH)CH2OH) - by surface hydrogenation of CO molecules. Our experiments aim at simulating the CO…
Hydrodynamical simulations are the most accurate way to model structure formation in the universe, but they often involve a large number of astrophysical parameters modeling subgrid physics, in addition to cosmological parameters. This…
Water dissociation is of fundamental importance in scientific fields and has drawn considerable interest in diverse technological applications. However, the high activation barrier of breaking the O-H bond within the water molecule has been…
Understanding the process of primary and secondary atomization in liquid jets is crucial in describing spray distribution and droplet geometry for industrial applications and is essential in the development of physics-based low-fidelity…
Precipitation and dissolution are prime processes in carbonate rocks and being able to monitor them is of major importance for aquifer and reservoir exploitation or environmental studies. Electrical conductivity is a physical property…
We present an experimental technique for determining the pH and the total carbon concentration when \ch{CO2} diffuses and flows in water. The technique employs three different pH indicators, which, when combined with an image analysis…
The electrification of energy demand across sectors, powered by solar and wind generation, is the best strategy for achieving carbon neutrality. Carbon dioxide removal (CDR) strategies are also expected to play a crucial role by providing…
CO is thought to be the main reservoir of volatile carbon in protoplanetary disks, and thus the primary initial source of carbon in the atmospheres of forming giant planets. However, recent observations of protoplanetary disks point towards…
CO2 is the third most abundant ice component found on dust grains in star-forming regions and a common ingredient of exoplanet atmospheres. Characterization of its adsorption properties on ices through the binding energy (BE) is essential…
We investigate the effect of pressure on the carbon dioxide (CO$_{2}$) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniques. In previous works, we have determined the interfacial…