Pokidova, T. S. Emel’yanova, N. S.
Published in
Russian Chemical Bulletin

The kinetic and thermodynamic parameters of the concerted decomposition of cyclohexenes of various structures were calculated by two methods: the method of three intersecting parabolas and quantum chemical modeling (hybrid density functional theory B3LYP method and the 6–311++G** basic set). The activation energies, rate constants, and enthalpies f...

kuznik, frédéric johannes, kévyn

The theoretical limits of water sorbate-based chemical sorption heat storage are investigated in this study. First, a classification of thermochemical heat storage is proposed based on bonding typology. Then, thermodynamics of chemical solid/gas sorption is introduced. The analysis of the reaction enthalpy from the literature indicates that this va...

Biela, Monika Pelikánová, Bernadeta Michalík, Martin
Published in
Acta Chimica Slovaca

Theoretical prediction ability of M06-2X functional was tested for thermodynamics of phenol, 15 para and 15 meta phenol derivatives. Calculations were done for gas phase as well as for polar and nonpolar solvents. Although predicted values might be shifted from the experimental ones in the framework of the employed DFT functional and basis set, the...

Pokidova, T. S. Emelyanova, N. S.
Published in
Russian Chemical Bulletin

Reactions of concerted decomposition of cyclic molecules (Diels—Alder retro-reactions) were studied using quantum chemical modeling and the method of intersecting parabolas (M3IP model). According to results of quantum chemical calculations and topological analysis of transition states (TSs) of five concerted decomposition reactions of cyclic molec...

Denisov, E. T. Denisova, T. G.
Published in
Kinetics and Catalysis

AbstractExperimental data on the reaction of hydrogen atom abstraction from hydrocarbons, halogenated alkanes, and oxygen-containing compounds by oxygen atoms (50 reactions) are analyzed using the intersecting parabolas model. The influence of five factors on the activation energy of these reactions is determined: the reaction enthalpy, triplet rep...

Rahbari, A. (author) Hens, R. (author) Nikolaidis, I.K. (author) Poursaeidesfahani, A. (author) Ramdin, M. (author) Economou, I. G. (author) Moultos, O. (author) Dubbeldam, D. (author) Vlugt, T.J.H. (author)

An alternative method for calculating partial molar excess enthalpies and partial molar volumes of components in Monte Carlo (MC) simulations is developed. This method combines the original idea of Frenkel, Ciccotti, and co-workers with the recent continuous fractional component Monte Carlo (CFCMC) technique. The method is tested for a system of Le...

Denisov, E. T. Shestakov, A. F.
Published in
Kinetics and Catalysis

The reactions X• + HCR2ONO2 → XH + R2C=O + •NO2 are very exothermic due to the cleavage of the weak N−O bond and the formation of the energy-intensive C=O bond. The quantum chemical calculation of the transition state of these reactions for X• = Et• and EtO• used as examples showed that they actually proceed in one elementary act as eliminations wi...

Denisov, E. T. Pokidova, T. S.
Published in
Russian Chemical Bulletin

The enthalpies, activation energies, and geometries of transition states of the decomposition of organic radicals, viz., alkyl, alkoxyl, acyl, peroxyl, etc., are reviewed. The results of semiempirical and quantum chemical calculations are compared with experimental data. Special attention is given to an analysis of physicochemical factors affecting...

Kornilov, D. A. Kiselev, V. D. Konovalov, A. I.
Published in
Russian Chemical Bulletin

The enthalpy, entropy, and volume changes were compared for 63 reactions. The changes in entropy and volume are proportional to a significant extent, whereas no proportionality between the changes in enthalpy and volume of the reactions are observed.

Ohliger, Andreas

Torrefaction is a mild pyrolysis of lignocellulosic biomass at a material temperature of about 250°C to 300°C. The objective of this process is the conversion of biomass to a solid energy carrier, which is similar to coal.In this thesis torrefaction of beechwood is investigated since this is commercially available in quite constant quality. The dep...