In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...

this paper shows how game theory can be applied to modeling the interaction between government and manufacturer in implementation of cleaner production. a generic game model based upon ‘two-person non-cooperative’ static game is created to allow various strategic actions being tested by stages, and aid decision making by selecting optimal strategy for both manufacturer and policy maker to reduc...

In this study 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) interaction with carbon nanocone(NC) and nanocone Sheet (NCS) was evaluated by density functional theory. The calculated thermodynamic parameters including Gibbs free energy changes and Enthalpy alterations showed the interaction of TATB with the both nanostructures are exothermic, spontaneous, experimentally possible ...

016101-1 Many chemically active, hazardous, and toxic substances have a high dipole moment, and they interact strongly with the charged particles and molecular ion clusters. A new nucleation model considering the contribution of the dipole-charge interaction to the ion-induced nucleation rates is developed, with the dipole moment of the condensing monomers as a new parameter. It is shown that i...

We present some of the universal properties in ion-atom interaction derived from a newly formulated quantum-defect theory for the -1/r4 type of long-range interactions. For bound states, we present the universal bound spectrum, namely, the equivalent of the Rydberg formula, for ion-atom systems. For scattering, we introduce the concept of a universal resonance spectrum to give a systematic unde...

In this paper, it is tried to find an approximate single layer equivalent for multi-layer graphene sheets based on third order non-local elasticity theory. The plates are embedded in two parameter Winkler-Pasternak elastic foundation, and also the thermal effects are considered. A uniform transverse load is imposed on the plates. Applying the non-local theory of Eringen based on third order she...

The speciation of Ra2+ and Ba2+ with EDTA was investigated at 25 °C in aqueous alkaline NaCl media as a function of ionic strength (0.2-2.5 mol·L-1) in two pH regions where the EDTA4- and HEDTA3- species dominate. The stability constants for the formation of the [BaEDTA]2- and [RaEDTA]2- complexes were determined using an ion exchange method. Barium-133 and radium-226 were used as radiotracers ...