The separation of alkanes is important for a range of applications such as oil refinement, filtration and gas separation. Carbon nanotubes, with their large surface area are highly promising for applications utilising alkane adsorption and separation. Rather than remaining isolated however, nanotubes tend to bundle together, and the adsorption properties of such bundles and subsequent potential...

An artificial neural network study of gas drying by adsorption in fixed bed of composite materials is presented in this paper. The experimental investigations were carried out at two values of relative humidity and three values of air flow rate respectively. The experimental data were employed in the design of the feed forward neural networks for modeling the evolution in time of some adsorptio...

The adsorption sites of O2 on neutral PdN clusters (N = 1–4) were studied using spin density functional theory. Only for Pd1O2 molecular adsorption is found to be favorable. For Pd2–4O2 dissociative adsorption with the oxygen sitting on Pd bridge sites is preferred. Most Pd clusters remain in the same high spin states found for pure gas phase Pd clusters. Only the ground state of Pd4O2 increase...

To improve the coal permeability and outburst prevention, coal seam water injection and a series of outburst prevention measures were tested in outburst coal mines. These methods have become important technologies used for coal and gas outburst prevention and control by increasing the external moisture of coal or decreasing the stress of coal seam and changing the coal pore structure and gas de...

Methane adsorption on positively charged aggregates of C60 is investigated by both mass spectrometry and computer simulations. Calculated adsorption energies of 118-281 meV are in the optimal range for high-density storage of natural gas. Groove sites, dimple sites, and the first complete adsorption shells are identified experimentally and confirmed by molecular dynamics simulations, using a ne...

The interaction of hydrogen with palladium surfaces represents a model system for the study of the adsorption and absorption at metal surfaces. Theoretical gas-surface dynamics studies have usually concentrated on the adsorption dynamics on clean surfaces. Only recently has it become possible, based on advances in electronic structure codes and improvements in computer power, to address the muc...

An ab initio study of the adsorption processes on NOx compounds on (110) SnO2 surface is presented with the aim of providing theoretical hints for the development of improved NOx gas sensors. From first principles calculations (DFT-GGA approximation), the most relevant NO and NO2 adsorption processes are analyzed by means of the estimation of their adsorption energies. The resulting values and ...

Using inverse gas chromatography, the added to differential energy of adsorption due to lateral interactions of molecules adsorbed on a heterogeneous solid surface was determined. The method was applied to three gas/solid systems, namely, 1-butene/cadmium sulphide, ethane/calcium oxide, and trans-2-butene/marble. By plotting the dimensionless lateral interaction energy against time t in paralle...

In this contribution, we give examples of results recently obtained in fundamental molecular dynamics studies and DFT electronic structure calculations performed on prototype surface processes due to the interaction of atomic and molecular oxygen, nitrogen, hydrogen, C on substrates of different nature. The discussed systems are known to be among the most important heterogeneous systems relevan...

Gas-phase equilibrium adsorption of D- and L-serine (Ser) mixtures and D- and L-phenylalanine (Phe) mixtures has been studied on the naturally chiral Cu{3,1,17}(R&S) surfaces. (13)C labeling of the l enantiomers (*L-Ser and *L-Phe) has enabled mass spectrometric enantiodiscrimination of the species desorbing from the surface following equilibrium adsorption. On the Cu{3,1,17}(R&S) surfaces, bot...