Thermodynamic concepts have been utilized by practitioners in a variety of disciplines with interests in environmental sustainability, including ecology, economics and engineering. Widespread concern about resource depletion and environmental degradation are common to them all. It has been argued that these consequences of human development are reflected in thermodynamic parameters and methods ...

A set of 26 compound of the series halogenated Indole-3-Acetic acids as oxidatively activate prodrugs with potential for targeted cancer therapy were subjected to quantitative structure activity relationship (QSAR) analysis using combination of various electronic, thermodynamic and spatial descriptors. Several statistical regression equations were obtained using multiple regression analysis. QS...

For studying the thermodynamic properties of systems using statistical mechanics we propose an ensemble that lies in between the familiar canonical and microcanonical ensembles. From a comparative study of these ensembles we conclude that all these ensembles may not yield the same results even in the thermodynamic limit except at high temperatures. An investigation of the coupling between syste...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

the binding energy and thermodynamic parameters of cis- platinum di ammino chlorine (cis-[pt(nh3)2cl]+) and trans- platinum di ammino chlorine (trans- [pt(nh3)2cl]+) complexes withguanine has been studied by density functional theory (dft) calculations in water. the bindingenergies (ebin) of cis- and trans-[pt(nh3)2clg]+ are calculated to be 79.38 kcal/mol and 74.98kcal/mol, respectively. the b...

The ability to determine the free energy of solvation for a number of small organic molecules with varying sizes and properties from the coordinate trajectory of a single simulation of a given reference state was investigated. The relative free energies were estimated from a single step perturbation using the perturbation formula. The reference state consisted of a cavity surrounded by solvent....

carbon capture and storage (ccs) systems have relevant energy consumption associated with the co2 capture process. it causes an energy efficiency reduction that diminishes the economic interests and increases the technical uncertainty of these systems. with the objective of improving the system perform-ance and reducing thermodynamic inefficiencies, the exergy analysis has been traditionally ap...

Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...