Thermodynamic data calculation

What is the potential temperature rise by the desired reaction What is the rate of the temperature rise Enthalpy of desired reaction Specific heat Table of data Thermodynamic data Calculations estimations... 

The values in parentheses are thermodynamic data calculated by the method and input constants given in Reference (1). 

Due to the fact that CVD is a non-equilibrium process, the investigations indicate that thermodynamic calculations and predictions are sensitive to the accuracy and quality of the original thermodynamic data calculated, which may contain errors and inaccuracies due to system complexity and theoretical assumptions. Therefore, thermodynamic calculations can only provide some indicative information and the final phase diagram should be modified by the experimental results. 

The Element.—CNDO/2 MO calculations have predicted that the boat form of cyclohexasulphur exists, and that its potential energy is ca. 4kcalmol less than that of the chair form which is found in the rhombohedral crystal. The interconversion has a barrier of 23 kcal moP and is not forbidden by symmetry rules. A Mulliken population analysis gave a picture of the bonding in cyclohexasulphur which was consistent with thermodynamic data. Calculations have also been... 

Using the relevant thermodynamic data, calculate the chemical stability domain (in terms of oxygen partial pressure) of FeO and NiO. Plot to scale a figure such as Fig. 6.7 for each compound, using the data given in Table 6.1. Which of these two oxides would you consider the more stoichiometric Why ... 

The concept of electrode potentials, described here, has great advantages over considerations based on thermodynamic data calculated with measured potential differences of cells for application of solid-electrolyte potentiometric sensors it is simple to understand, results follow immediately and thus it is very helpful in practical cases. 

Table 4.7 Thermodynamic data calculation for new groups using Group Additivity...

In addition to the solvent, the procedure to be used in the determination of the thermodynamic data must also be selected with great care. If the dG, AH and AS data must be obtained from the temperature dependence of the equilibrium constant, the accuracy of the measurements already automatically considerably limits the accuracy of the data. Particularly in the narrow temperature interval that can be employed for aqueous solutions (from 0 °C to at most 50-60 °C), in many cases the temperature dependence of the equilibrium constant is not much greater than the experimental error. The thermodynamic data calculated from these will thus at best be approximate values of an informatory nature. 

The above treatment has led to a deeper understanding of the solvent effect. Whereas alkali metal salts and tetraalkylammonium salts displayed analogous behaviour on the basis of thermodynamic data calculated from the temperature dependence of the constant X for ion-pair formation, the non-Coulombic part of the Gibbs energy reflected different behaviours of these two kinds of cation. Whereas in solutions of alkali metal salts the alkali metal ions coordinate solvent molecules, and hence ion-pair formation is accompanied by displacement of solvent molecules from the solvate sphere, the interactions of the tetraalkylammonium salts, as they do not coordinate solvent, can be ascribed primarily to dispersion... 

A Kirkwood-Buff Integrals in Fully Miscible Ternary Systems Thermodynamic Data, Calculation, Representation, and Interpretation... 

The conversion of methane gas (CH4) to methanol (CH3OH), which is a liquid at room temperature, is an area in which considerable research is being done. Still, this process is not yet economically viable. Using tabulated thermodynamic data, calculate the equilibrium constant for the following reaction at 25°C ... 

Recently, an ab initio 6-31 G basis set calculation reaffirmed that phenol is significantly more stable than both 2,4- and 2,5-cyclohexadienone. Total electronic energies at 0 K and thermodynamic parameters were calculated for phenol, 2,4-cyclohexa-dienone, and 2,5-cyclohexadienone. Energy calculations were performed using the restricted Hartree— Fock (RHF) and second-order Moller—Plesset formalisms on the RHF optimized geometries. The study has shown the following (i) phenol is more stable than the two ketones by around 18 kcal/mol (ii) the ketone with the C-sp para to the carbonyl is slightly less stable than the one with the C-sp ortho to the carbonyl (iii) thermodynamic data calculated for the ketones versus the enol forms for the three species confirm the already known fact that phenol is more stable in the enolic form (Scheme 16). 

Microcalorimetric measurements at elevated temperatures of the thermolysis of several cis-[PtX2L2] [L = NH3, amine, or pyridine(py) X = Cl, Br, or I] allowed derivation of standard enthalpies of formation and other thermodynamic data. Calculations of standard enthalpies of formation of diamine (dicarboxylate)platinum(II) and [Pt(acac)2] led to estimates of mean Pt-O bond dissociation enthalpies. " ... 

Thermodynamic data calculated for the hydrolytic species of yttrium(III) are listed in Table 8.7. 

---