Kupta, D. (2017). Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method. International Journal of New Chemistry, 4(3), 126-133.
Duddukuru Kupta. "Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method". International Journal of New Chemistry, 4, 3, 2017, 126-133.
Kupta, D. (2017). 'Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method', International Journal of New Chemistry, 4(3), pp. 126-133.
Kupta, D. Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method. International Journal of New Chemistry, 2017; 4(3): 126-133.
Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method
Department of Chemistry, Sri Krishnadevaraya University, Anantapur 515003, Andhra Pradesh, India.
Abstract
In this study, trans-3-butadiene monomer derivatives with different carbon nanoparticles of the same mass (mass mass) under different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.
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