In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...

the main goal of this study is to investigate the capability of zeolites a and p synthesized from iranian natural clinoptilolite for uranium uptak. the removal of uranium(vi) from aqueous solution via ion exchange by zeolites in a single component system with various contact times,  temperatures and initial concentrations of uranium(vi) was investigated. the experimental results were fitted to ...

mehg and total mercury concentrations were determined in the muscle tissues of four fish species (cyprinus carpio, rutilus frisii, carassius auratus and esox lucius) from anzali wetland (guilan, iran). fish with the highest amount of mehg was selected to determine the thermodynamic parameters of mehg extraction. the extractions process was performed in the range of temperatures 331.15 to 367.15...

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

Recent years have seen a tremendous progress in the microscopic theoretical treatment of surfaces and processes on surfaces. While some decades ago a phenomenological thermodynamic approach was dominant, a variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. Consequently, the field of theoretical surface science is no longer l...

     Most of the biological phenomena are influenced by intermolecular recognition and interaction. Thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. One of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isoth...

solubility of hydrocarbons in water is important due to ecological concerns and new restrictions on the existence of organic pollutants in water streams. also, the creation of a thermodynamic model has required an advanced study of the phase equilibrium between water (as a basis for the widest spread muds and amines) and gas hydrocarbon phases in wide temperature and pressure ranges. therefore,...

Optical melting experiments provide measurements of thermodynamic parameters for nucleic acids. These thermodynamic parameters are widely used in RNA structure prediction programs and DNA primer design software. This review briefly summarizes the theory and underlying assumptions of the method and provides practical details for instrument calibration, experimental design, and data interpretation.