this study is focused on the development of a systematic computational approach which implements genetic algorithm (ga) to find the optimal rigorous kinetic models.a general kinetic model for hydrogenolysis of dibenzothiophene (dbt) based on langmuir-hinshelwood type has been obtained from open literature. this model consists of eight continuous parameters(e.g., arrhenus  and van't hoff paramet...

Synthesis of enantiomerically pure isoxazolidine via an asymmetric 1,3- dipolar cycloaddition reaction of nitrone with electron-deficient dipolarophile was described. The process occurs at room temperature in aqueous ethanol as a green solvent and in the presence of a bidendate bis(imine)–Cu(II)triflate complex as catalyst. The reaction mechanism is discussed on the basis of the assignment of t...

The cycloalkylation of diethyl malonate and ethyl cyanoacetate with alkyl dihalide was investigated by using comminuted potassium carbonate as a base and toluene as a solvent in the presence of hexadecyltrimethylammonium bromide (HTMAB) as a phase-transfer catalyst, which provided a conventional procedure with the advantage of short reaction period and high product yield. The factors influencin...

Ionic liquid 1,3-disulfonic acid imidazolium trifluoroacetate ([Dsim][TFA]) has been exploited as a highly efficient catalyst for the one-pot pseudo five-component reaction of phenylhydrazine (2 eq.) with ethyl acetoacetate (2 eq.) and arylaldehydes (1 eq.) in ethanol (reflux conditions). In this reaction, 4,4′‐(arylmethylene)‐bis(3‐methyl‐1‐phenyl‐1H‐ pyrazol‐5‐ol)s have been obtained in high ...

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...