The substitution reaction of pure, silicon doped and germanium doped fullerenes and tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically and then IR and NBO calculations were performed on them in the temperature range of 300-400 K at 10˚ intervals. The obtained negative values of Gibbs free energ...

The formal consideration of the concept of interaction in thermodynamic analysis makes it possible to deduce, in the broadest terms, new results related to the coevolution of interacting systems, irrespective of their distance from thermodynamic equilibrium. In this paper I prove the existence of privileged coevolution trajectories characterized by the minimum joint production of internal entro...

The chemical equilibria concerning formic acid are computationally investigated in water over a wide range of thermodynamic conditions. The solvation free energies for relevant C1 compounds are evaluated in the method of energy representation, and are used to assess the solvent effect on the formic acid reactions. In the two competitive decomposition processes of formic acid, the solvent strong...

The kinetic and thermodynamic features of reactions catalyzed by present-day enzymes appear to be the consequence of the evolution of these proteins toward maximal catalytic effectiveness. These features are identified and analyzed (in detail for one substrate-one product enzymes) by using ideas that link the energetics of the reaction catalyzed by an enzyme to the maximization of its catalytic...

we assume that every act of absorption from lower level A to upper level B is followed by an act of emission from B to A. In other words, the number of atoms in state B is defined by the number in A, and by the transition probability A---B. This is in contradiction to the assumption of thermodynamic equilibrium. Since in thermodynamic equilibrium the number of atoms in any state is fixed, it se...

The thermodynamic of the known and very effective catalytic system, hydrogen peroxide (H2O2) and methyltrioxorhenium (MTO) is studied in different solvents using UV-Visible spectroscopic method. The thermodynamic parameters (ΔG, ΔH and ΔS) for two equilibrium reactions, MTO + H2O2 ⇌ A + H2O and A + H2O2 ⇌ B.H2O (A, [MeRe(O)2(O2)]; B.H2O, [MeRe(OH2)(O)(O2)2]), are determined. The obtained free e...

Vapor-liquid equilibrium relationships are important properties for practical use, such as in the design and operation of distillation equipment. In general, vapor-liquid equilibrium relations are determined experimentally, and it is a custom to test the thermodynamic consistency of the equilibrium data. Investigators1^4-15'17'19~22-24) have proposed various methods for testing thermodynamic co...

Conditions for thermodynamic equilibrium of liquid drops on solid substrates are presented. It is shown that if surface force (disjoining/conjoining Derjaguin pressure) action in a vicinity of the three-phase contact line is taken into account the condition of thermodynamic equilibrium is duly satisfied. Then the thermodynamic expressions for equilibrium contact angles of drops on solid substra...