in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...

Energy carriers are addressed today as one of the main pillars of energy generation due to the increased growth of industries in developed and developing countries. According to the global view, increased consumption of energy carriers is causing an increase in the production of greenhouse gases, the global average temperature, and this, in turn, results in the quicker melting of ice in Antarct...

attempts have been made to study the thermodynamic behavior of 1,3 butadiene purification columns with the aim of retrofitting those columns to more energy efficient separation schemes. 1,3 butadiene is purified in two columns in series through being separated from methyl acetylene and 1,2 butadiene in the first and second column respectively. comparisons have been made among different therm...

in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...

Management and optimization of energy consumption has been importantly considered by policy-makers in the field of energy and environment from the perspective of energy security and environmental considerations. In this study, nondominated sorting genetic algorithm (NSGAII) was applied to determine the optimal share of fossil energy sources for energy intensive industries of Iran including The ...

Management and optimization of energy consumption has been importantly considered by policy-makers in the field of energy and environment from the perspective of energy security and environmental considerations. In this study, nondominated sorting genetic algorithm (NSGAII) was applied to determine the optimal share of fossil energy sources for energy intensive industries of Iran including The ...

abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...