We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the parameters of the Ni–C interaction. Hence, thermodynamic properties of Ni clusters can be effectively tuned by the addition of an impurity of a particular type. ...

a new method of optimization on linear parabolic solar collectors using exergy analysis is presented. a comprehensive mathematical modeling of thermal and optical performance is simulated and geometrical and thermodynamic parameters were assumed as optimization variables. by applying a derived expression for exergy efficiency, exergy losses were generated and the optimum design and operating co...

In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...

Elution and solvation processes in liquid chromatography may be controlled by temperature changes. In the case of solvent adsorption, the temperature influences the amount of adsorbed solvent as well as the enthalpy and entropy of the solvation process. In this work, the thermodynamic parameters of organic solvents used as organic modifiers in the reversed-phase high-performance liquid chromato...

In climate models subject to greenhouse gas–induced warming, vertically integrated water vapor increases at nearly the same rate as its saturation value. Previous studies showed that this increase dominates circulation changes in climate models, so that precipitation minus evaporation (P 2 E) decreases in the subtropics and increases in the tropics and high latitudes at a rate consistent with a...

The Hodgkin-Huxley model of nerve pulse propagation relies on ion currents through specific resistors called ion channels. We discuss a number of classical thermodynamic findings on nerves that are not contained in this classical theory. Particularly striking is the finding of reversible heat changes, thickness and phase changes of the membrane during the action potential. Data on various nerve...

In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the free energies changes of reaction(DrG) and rate constants of the reactions (k) in 298 K and effects of Electron-withdrawing and...

Isothermal titration calorimetry is able to provide accurate information on the thermodynamic contributions of enthalpy and entropy changes to free energies of binding. The Structure/Calorimetry of Reported Protein Interactions Online database of published isothermal titration calorimetry studies and structural information on the interactions between proteins and small-molecule ligands is used ...