Depending on the initial energies, a proton transfer may proceed either via a saddle-point in a potential energy surface or by crossing from the reactants' to the products' valley before the saddle-point is reached. In the second path the analogy to weak-overlap electron transfers is pointed out. The present study is intended to unify previously divergent viewpoints, by showing how they are spe...

virial theorem is important for understanding stellar structures. it produces an interesting connection between magnetic and gravitational energies. using the general form of the virial theorem including the magnetic field (toroidal magnetic field), we may explain the solar dynamo model in relation to variations of the magnetic and gravitational energies. we emphasize the role of the gravitatio...

introduction activated sludge process is one of the most common methods used in wastewater treatment plants. regarding the large volume of sludge obtained from such biological wastewater treatment processes and considerable costs of its treatment and disposal, extensive research has been and is being done on novel effective methods of sludge stabilization. in previous investigations research gr...

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...

low temperature plasma technology is well established in surface modification of polymer materials on industrial scale. this method modifies surface properties of polymers without chemicals, manual work and reducing chemicals and energy consumption. in this study, low pressure plasma treatment was used to develop hydrophilic properties of polyethylene terephthalate (pet) fabrics. it was found t...

The literature concerning the properties of menisci is briefly reviewed and it is shown that numerical analysis using computers has led to the solution of a whole range of meniscus problems. Menisci are classified and their properties defined according to the nature and number of the supporting solid surfaces and of certain shape characteristics. The sizes and shapes of different types of menis...