Thermodynamical data

The calculation of vapor and liquid fugacities in multi-component systems has been implemented by a set of computer programs in the form of FORTRAN IV subroutines. These are applicable to systems of up to twenty components, and operate on a thermodynamic data base including parameters for 92 compounds. The set includes subroutines for evaluation of vapor-phase fugacity... 

American Petroleum Institute, Bibliographies on Hydrocarbons, Vols. 1-4, "Vapor-Liquid Equilibrium Data for Hydrocarbon Systems" (1963), "Vapor Pressure Data for Hydrocarbons" (1964), "Volumetric and Thermodynamic Data for Pure Hydrocarbons and Their Mixtures" (1964), "Vapor-Liquid Equilibrium Data for Hydrocarbon-Nonhydrocarbon Gas Systems" (1964), API, Division of Refining, Washington. 

Maczynski, A. "Thermodynamic Data for Technology—Verified Vapor-Liquid Equilibrium Data," Panstwowe Wydawnictwo Naukawa, Warsaw, Volume 1, 1976 Volume 2, 1978. 

For pure organic materials, it is also possible to calculate the heating value starting from the heats of formation found in tables of thermodynamic data. The NHV is obtained using the general relation of thermochemistry applicable to standard conditions of pressure and temperature (1 bar and 25°C)) f 9j... 

Example of NHV calculation for toluene based on thermodynamic data from Thermodynamic Tables - Hydrocarbons" edited by TRC (Thermodynamic Research Center, The Texas A M University System College Station, Texas, USA). 

Keller J B and Zumino B 1959 Determination of intermolecular potentials from thermodynamic data and the law of corresponding states J. Chem. Phys. 30 1351... 

Assuming that an equilibrium is now well established, the simulation may be restarted (not newly started) to begin with the sampling of structural and thermodynamic data. In our model case, data acquisition was performed for 3 ns (trajectory data plot not shown). For the production phase, also, the time evolution of the variables mentioned above should be monitored to detect stability problems or con-... 

Molecular dynamics simulations provide information about the motion of molecules, which facilitates the interpretation of experimental results and allows the statistically meaningful sampling of (thermodynamic) data. 

Chemists are interested not only in the thermodynamics of a process (the relative stability o the various species) but also in its kinetics (the rate of conversion from one structure tc another). Knowledge of the minimum points on an energy surface enables thermodynamic data to be interpreted, but for the kinetics it is necessary to investigate the nature of the... 

Resonance stabilization energies are generally assessed from thermodynamic data. If we define to be the resonance stabilization energy of species i, then the heat of formation of that species will be less by an amount ej than for an otherwise equivalent molecule without resonance. Likewise, the AH for a reaction which is influenced by resonance effects is less by an amount Ae (A is the usual difference products minus reactants) than the AH for a reaction which is otherwise identical except for resonance effects ... 

The composition to the melting point is estimated to be 65% Na AlF, 14% NaF, and 21% NaAlF [1382-15-3], The ions Na" and F ate the principal current carrying species in molten cryoHte whereas the AIF is less mobile. The stmctural evidences are provided by electrical conductivity, density, thermodynamic data, cryoscopic behavior, and the presence of NaAlF in the equiUbtium vapor (19,20). 

Ethyleneimine (El) and its two most important derivatives, 2-methyla2iridine [75-55-8] (propyleneimine) (PI) and l-(2-hydroxyethyl)a2iridine [1072-52-2] (HEA) are colodess Hquids. They are miscible ia all proportions with water and the majority of organic solvents. Ethyleneimine is not miscible with concentrated aqueous NaOH solutions (>17% by weight) (24). Ethyleneimine has an odor similar to ammonia and is detectable only at concentrations >2 ppm. The physical properties of ethyleneimine and the derivatives mentioned are given ia Table 1. Thermodynamic data can be found ia the Hterature (32). 

TRCTHERMO Thermodynamic Research Center, Texas A M University, College Station, Texas thermodynamic data... 

Thermodynamic data (4) for selected manganese compounds is given ia Table 3 standard electrode potentials are given ia Table 4. A pH—potential diagram for aqueous manganese compounds at 25°C is shown ia Figure 1 (9). 

Table 3. Thermodynamic Data for Crystalline Aluminum Hydroxides at 298.15K and 0.1 MPa ...

Thermodynamic data are available only for the lower alkylamines, mainly estimates based on a few experimental deterrninations (3,4). Many manufacturing processes appear to be limited by thermodynamic equiUbria. The lack of accurate free energy data for these amines limits the appHcation of thermodynamic considerations, in contrast to the situation in hydrocarbon technology. 

K. C. Mils, Thermodynamic Data forinorganic Sulphides, Selenides, andTellurides, Butterworths, Ltd., London. 

The thermodynamic properties of sulfur trioxide, and of the oxidation reaction of sulfur dioxide are summarized in Tables 3 and 4, respectively. Thermodynamic data from Reference 49 are beheved to be more accurate than those of Reference 48 at temperatures below about 435°C. 

The exothermic oxidation reaction is carried out ia the gas phase at temperatures of 1200°C or higher. Relevant thermodynamic data are given ia Table 11. ... 

The most important haUdes and oxyhaUdes are shown in Table 16. General introductions to the chemistry of the titanium haUdes are available (10,120). Thermodynamic data are given in Tables 1 and 2. 

B. D. Smith and R. Srivastava, Thermodynamic Data for Pure Compounds Part A.. Hydrocarbons and Ketones, Elsevier, Amsterdam, the Netherlands, 1986. T. Boubhk, V. Eried, and E. Hala, The Hapour Pressures of Pure Substances, 2nd ed., Elsevier, Amsterdam, the Netherlands, 1984. 

The physical properties of bismuth, summarized ia Table 1, are characterized by a low melting poiat, a high density, and expansion on solidification. Thermochemical and thermodynamic data are summarized ia Table 2. The soHd metal floats on the Hquid metal as ice floating on water. GaUium and antimony are the only other metals that expand on solidification. Bismuth is the most diamagnetic of the metals, and it is a poor electrical conductor. The thermal conductivity of bismuth is lower than that of any other metal except mercury. 

Table 2. Thermodynamic Data for Carbon Monoxide (Ideal Gas) b ...

Chromatographic separations rely on fundamental differences in the affinity of the components of a mixture for the phases of a chromatographic system. Thus chromatographic parameters contain information on the fundamental quantities describing these interactions and these parameters may be used to deduce stabiUty constants, vapor pressures, and other thermodynamic data appropriate to the processes occurring in the chromatograph. 

Flame Temperature. The adiabatic flame temperature, or theoretical flame temperature, is the maximum temperature attained by the products when the reaction goes to completion and the heat fiberated during the reaction is used to raise the temperature of the products. Flame temperatures, as a function of the equivalence ratio, are usually calculated from thermodynamic data when a fuel is burned adiabaticaHy with air. To calculate the adiabatic flame temperature (AFT) without dissociation, for lean to stoichiometric mixtures, complete combustion is assumed. This implies that the products of combustion contain only carbon dioxide, water, nitrogen, oxygen, and sulfur dioxide. 

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