A chemical reaction is a process of transforming one set of molecules (educts) into another set (products). In the course of a reaction, chemical bonds which hold the atoms together are redistributed, so that each atom in a reaction educt appears in a specific position of a reaction product. Tracing atoms between educts and products refers to a non-trivial problem in computational chemistry and...

The idea of similarity index was extended to the investigation of the effect of spin recoupling in chemical reactions. The approach was applied at the semiempirical AM1 level to a series of selected pericyclic reactions involving model examples of electrocyclic reactions, cycloadditions and valence isomerizations. Both allowed and forbidden reaction mechanisms were analyzed in each case with th...

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

main purpose of current study is development of a new multi zone model for direct injection diesel engines. zone configuration is based on conical shape of spray. siebers’s correlation is used for spray cone angle calculation. experimental data are used for calculation of fuel inlet mass flow rate. fuel diffusion in different zones is calculated using fick’s law. a chemical kinetics mechanism c...

In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...