相关论文: Ab initio studies of carbon dioxide affinity to ca…

CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…

The interaction of carbon atoms with solid carbon monoxide (CO) is a fundamental process in astrochemistry, influencing the formation of complex organic molecules in interstellar environments. This study investigates the adsorption and…

Pools of carbon dioxide are found in natural geological accumulations and in engineered storage in saline aquifers. It has been thought that once this CO2 dissolves in the formation water, making it denser, convection streams will transport…

We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…

We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…

Mineralization of carbon dioxide is often seen as an attractive alternative to classical Carbon Capture and Storage (CCS) technologies, allowing the sequestration of \ce{CO2} as a solid mineral with no risk of aquifer contamination or…

Graphite oxide is an amorphous insulator. Although several models have been suggested, its structure remains controversial. To elucidate this issue, 5 samples were prepared by the Brodie process and the Staudenmaier process. The electronic…

We investigate magnetism in amorphous carbon as suggested by the recently reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired…

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…

Development of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo…

The 3D porous carbon-based structures called Schwarzites have been recently a subject of renewed interest due to the possibility of being synthesized in the near future. These structures exhibit negatively curvature topologies with tuneable…

We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…

We decipher intrinsic three-dimensional shape distributions of molecular clouds, cloud cores, Bok globules, and condensations using recently compiled catalogues of observed axis ratios for these objects mapped in carbon monoxide, ammonia,…

The iron carbide $Fe_3C$ is studied by the first-principle density functional theory. It is shown that the crystal structure with the carbon disposition in a prismatic environment has the lowest total energy and the highest energy of…

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…

Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…

Carbon materials are attracting increasing attention due to the novelty of the associated physical properties and the potential applications in high-tech devices. The possibility to achieve outstanding properties in macroscopic carbon…

Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…

Carbon dioxide (CO2) trapping in capillary networks of reservoir rocks is a pathway to long-term geological storage. At pore scale, the CO2 trapping potential depends on injection pressure, temperature, and the rock's interaction with the…