Chemical Reactions and Energy Changes
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Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method
In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the free energies changes of reaction(DrG) and rate constants of the reactions (k) in 298 K and effects of Electron-withdrawing and...
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In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...
متن کاملComputational investigation of the influence of carbon nanostructures on the properties of energetic TATB substance by DFT method
In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...
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Magnesium has been used in aviation industries, automobile manufacturing, electronics and medical engineering due to its unique properties thus far. The main problem in its utilization is the high reactivity of magnesium with oxygen and humidity, which both changes its properties. The surface charge and different density results in difficulties in dispersion stability of the powder in an ...
متن کاملThermodynamic Analysis of Light Olefins Production via Cracking of n-Hexane Using Gibbs Energy Minimization Approach and Analysis of Overall Reactions
Thermodynamic analysis of the cracking of hexane has been conducted by the Gibbs free energy minimization method and second law analysis of overall reactions. By-products have been divided into three groups of methane, alkynes and aromatics and their possible production paths have been discussed. Effect of operating conditions such as temperature and steam-to-hexane ratio on the cracking perfor...
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The POXR and SMR methods adopted in producing hydrogen from methane gas are simulated and exergy analysis of both the processes are run for comparison. The effective parameters of the feeding materials ratio and the system temperature for maximizing hydrogen production and increasing efficiency are assessed here. Influenced by the changes in these parameters the unit efficiency is increased up ...
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