相关论文: A new approach to separate hydrogen from carbon di…

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…

Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…

Photocatalytic water splitting has greatly stimulated as an ideal technique for producing hydrogen (H$_{2}$) fuel by employing two renewable sources, i.e., water and solar energy. Here, we have adopted a facile hydrothermal approach for the…

In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…

Sarin is a very lethal synthetic organophosphorated compound that inhibits the nervous system muscle control. Although not used as a chemical weapon anymore, it still worries the authorities regarding possible use by terrorists. Most of the…

The structure and nature of water confined between hydrophobic molybdenum disulfide (MoS2) and graphene (Gr) are investigated at room temperature by means of atomic force microscopy. We find the formation of two-dimensional (2D) crystalline…

Recently, a new carbon-based two-dimensional (2D) material, so called "carbon Ene-yne" (CEY), was successfully synthesized. In this work, we examine electronic, optical and thermal properties of this novel material. We studied the…

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…

This work was carried out with using the Caltech Submillimeter Observatory and presents the observational study of HDS and D2S towards a sample of Class 0 sources, and dense cores. We report the first detection of doubly deuterated hydrogen…

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…

Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…

To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

Graphene as a single-atomic-layer material is fully exposed to environment and has therefore a great potential for creating of sensitive gas sensors. However, in order to realize this potential for different polluting gases, graphene has to…

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…

We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…

We examine several different simplified approaches for modelling the chemistry of CO in three-dimensional numerical simulations of turbulent molecular clouds. We compare the different models both by looking at the behaviour of integrated…

We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…

This technical note describes the FluidFlower concept, a new laboratory infrastructure for geological carbon storage research. The highly controlled and adjustable system produces a strikingly visual physical ground truth of studied…

The gravitational lens toward B0218+357 offers the unique possibility to study cool moderately dense gas with high sensitivity and angular resolution in a cloud that existed half a Hubble time ago. Observations of the radio continuum and…