To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

A theory is presented which describes the initial direct wafer bonding process. The effect of surface microroughness on the bondability is studied on the basis of the theory of contact and adhesion of elastic solids. An effective bonding energy, the maximum of which is the specific surface energy of adhesion, is proposed to describe the real binding energy of the bonding interface, including th...

In this paper, a study on the vibration of thin cylindrical shells made of a functionally gradient material (FGM) composed of stainless steel and nickel is presented. The effects of the FGM configuration are taken into account by studying the frequencies of two FG cylindrical shells. Type I FG cylindrical shell has nickel on its inner surface and stainless steel on its outer surface and Type II...

the adsorption of a number of amino acids on a defected single-walled carbon nanotube (swcnt) isinvestigated by using the density-functional theory (dft) calculations. the adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

congestive heart failure (chf) remains to be one of the major cardiovascular disorders in the world. due to the prevalence of chf related issues, it is prudent to seek out new prognostic predictors that would facilitate the prevention, monitoring, and treatment of the disease on a daily basis. a detection approach using entropy measures extracted from surface electrocardiograms (ecgs) and class...

apermanent anti-graffiti clear polyurethane coating, using a silicone additive, was prepared and studied. various techniques, such as contact angle measurements and edx were employed to characterize and investigate thesurface properties of the coatings. the results revealed that with inclusion of silicon additive to clear coating, according to wu method, surface free energy was decreased from 4...

the effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. the interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied using gaussian 03 coding by density functional theory (dft) at the b3lyp/6-311g level of theory. co2 rotation around tube axles vertically and par...

introduction: the aim of this study was to evaluate the composite surface treated by different powers of erbium-doped yttrium aluminum garnet (er:yag) laser in comparison with bur preparation via scanning electron microscope. methods: fourteen composite resin blocks with 15× 10 × 10 mm dimensions were used in this study. the samples were divided to seven groups as follow: group 1 (power: 1 w, e...