相关论文: Dissolution of sulfur dioxide and nitrogen monoxid…
In this paper, the solubility of carbon dioxide (CO$_{2}$) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and TraPPE model for CO$_{2}$. In particular, the…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
The degradation of liquid dispersed titanium (IV) sulphide (TiS$_2$) is studied from the point of view of oxidisation. TiS$_2$ is a layered two-dimensional nanomaterial, with potential for energy storage applications. However, flakes in…
Carbon dioxide (CO$_2$) sequestration in saline aquifers has been introduced as one of the most practical, long-term, and safe solutions to tackle a growing threat originating from the emission of CO$_2$. Successfully executing and planning…
The space and ground-based observations have shown a lot of activities and instabilities in the atmosphere of the giant ice planet Neptune. Using the archival data of high resolution Atacama Large Millimeter/Submillimeter Array (ALMA) with…
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD)…
Sulfur dioxide (SO2) is a sulfur-containing molecule expected to exist as a solid in the interstellar medium (ISM). In this study, we performed laboratory experiments and computational analyses on the surface reactions of solid SO2 with…
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is therefore essential, and computer simulations have become…
The sulphur chemistry in nine regions in the earliest stages of high-mass star formation is studied through single-dish submillimeter spectroscopy. The line profiles indicate that 10-50% of the SO and SO2 emission arises in high-velocity…
The dissolution and microfluidic mass transfer of carbon dioxide in water at high-pressure conditions are crucial for a myriad of technological applications, including microreactors, extractions, and carbon capture, utilization, and…
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 evaporation coefficients of water in air and nitrogen were found as a function of temperature, by studying the evaporation of pure water droplet. The droplet was levitated in an electrodynamic trap placed in a climatic chamber…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
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…
Sulfur has been observed to be severely depleted in dense clouds leading to uncertainty in the molecules that contain it and the chemistry behind their evolution. Here, we aim to shed light on the sulfur chemistry in young stellar objects…
In this work, we have performed a critical review of the thermophysical properties of sulfuric acid-water mixtures. The thermophysical properties analyzed are density, viscosity, refraction index, thermal expansion coefficient, and mass…
Underground carbon dioxide ($CO_2$) sequestration is considered to be one of the main methods to mitigate greenhouse gas (GHG) emissions. In this technology, pure $CO_2$ is injected into an underground geological formation and since it is…
The reactions of CO$_2$ in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantially affect the carbon budget in the atmosphere. We applied ab…