We derive an expression for the free energy of the blends of block copolymers expressed as a functional of the density distribution of the monomer of each block. The expression is a generalization of the Flory-Huggins-de Gennes theory for homo polymer blends, and also a generalization of the Ohta-Kawasaki theory for the melts of diblock copolymers. The expression can be used for any blends of h...

The atomic structure and charge redistribution of different terminations of BaZrO3 011 surfaces have been studied using density functional simulations. We found that the O-terminated 011 flat surface had the smallest cleavage energy among 011 surfaces, but this value was still twice as large as for the formation of a pair of complimentary 001 surfaces. The density functional calculations allowe...

In the present review article, we summarise current thinking about the neuroendocrinology of appetite and feeding behaviour. We discuss how the homeostatic control of energy balance, wherein the hypothalamus orchestrates food intake and energy expenditure in response to peripheral signals about nutritional status, can be easily overridden by the powerful reward value of food. We focus on how fu...

Spectroscopic constants for the conformers of the 1-alkoxy radicals were computed by ab initio and density functional methods. These parameters include ground and excited state rotational constants, harmonic frequencies, and Ã− X̃ and B̃ − X̃ excitation energies. Elements of the electronic spin-molecular rotation tensor have also been predicted for the ground electronic state utilizing a simple tr...

the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...

todays, parallel to growing in acceptance of functional products, various additives are used to improve the characteristics of functional food products. the coenzyme q10 is an essential component for energy conversion and production of adenosine triphosphate (atp) in the membranes of all body cells and organelles, especially the inner mitochondrial membrane is found. coenzyme q10 plays a vital ...

the main objective of this study was to investigate the environmental impacts of cotton production in golestan province of iran using life cycle assessment methodology. the data used in the study were obtained from cotton farmers with face-to-face questionnaire method during 2011-2012. the questionnaires included total inputs of cotton production in the region and yield weight. environmental im...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...