Combustion Gas Properties: Part III—Prediction of the Thermodynamic Properties of Combustion Gases of Aviation and Diesel Fuels

1988 ◽  
Vol 110 (1) ◽  
pp. 94-99 ◽  
Author(s):  
O¨mer L. Gu¨lder
Keyword(s):  
Molecular Weight ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Chemical Equilibrium ◽  
Absolute Error ◽  
Aviation Fuel ◽  
Combustion Gas ◽  
Combustion Gases ◽  
Diesel Fuels ◽  
Wide Range

Empirical formulae are presented by means of which the specific heat, mean molecular weight, density, and specific heat ratio of aviation fuel-air and diesel fuel-air systems can be calculated as functions of pressure, temperature, equivalence ratio, and hydrogen-to-carbon atomic ratio of the fuel. The formulae have been developed by fitting the data from a detailed chemical equilibrium code to a functional expression. Comparisons of the results from the proposed formulae with the results obtained from a chemical equilibrium code have shown that the mean absolute error in predicted specific heat is 0.8 percent, and that for molecular weight is 0.25 percent. These formulae provide a very fast and easy means of predicting the thermodynamic properties of combustion gases as compared to detailed equilibrium calculations, and they are also valid for a wide range of complex hydrocarbon mixtures and pure hydrocarbons as well as aviation and diesel fuels.

Combustion Gas Properties: Part II—Prediction of Partial Pressures of CO2 and H2O in Combustion Gases of Aviation and Diesel Fuels

1986 ◽  
Vol 108 (3) ◽  
pp. 455-459 ◽  
Author(s):  
O¨. L. Gu¨lder
Keyword(s):  
Chemical Equilibrium ◽  
Absolute Error ◽  
Functional Expression ◽  
Atomic Ratio ◽  
Aviation Fuel ◽  
Combustion Gas ◽  
Combustion Gases ◽  
Diesel Fuels ◽  
Partial Pressures ◽  
Detailed Chemical

Empirical formulae are presented by means of which the partial pressures of CO2 and H2O in the combustion gases of aviation fuel-air and diesel fuel-air systems can be calculated as functions of pressure, temperature, equivalence ratio, and hydrogen-to-carbon atomic ratio of the fuel. The formulae have been developed by fitting the data from a detailed chemical equilibrium code to a functional expression. Comparisons of the results from the proposed formulae with the results obtained from a chemical equilibrium code have shown that the mean absolute error in predicted partial pressures is around 0.8 percent. These formulae provide a very fast and easy means of predicting partial pressures of CO2 and H2O as compared to equilibrium calculations, and they are also applicable to gasolines, residual fuels, and pure alkanes and aromatics as well as aviation and diesel fuels.

Thermodynamic Properties of Pure and Mixed Thermal Plasmas Over a Wide Range of Temperature and Pressure

2017 ◽  
Vol 140 (3) ◽  
Author(s):  
Omid Askari
Keyword(s):  
Thermodynamic Properties ◽  
Specific Heat ◽  
Fluid Dynamic ◽  
Thermal Plasmas ◽  
Statistical Thermodynamic ◽  
Reference Source ◽  
Degree Of Ionization ◽  
Wide Range ◽  
Self Consistent ◽  
Temperature And Pressure

Chemical composition and thermodynamics properties of different thermal plasmas are calculated in a wide range of temperatures (300–100,000 K) and pressures (10−6–100 atm). The calculation is performed in dissociation and ionization temperature ranges using statistical thermodynamic modeling. The thermodynamic properties considered in this study are enthalpy, entropy, Gibbs free energy, specific heat at constant pressure, specific heat ratio, speed of sound, mean molar mass, and degree of ionization. The calculations have been done for seven pure plasmas such as hydrogen, helium, carbon, nitrogen, oxygen, neon, and argon. In this study, the Debye–Huckel cutoff criterion in conjunction with the Griem’s self-consistent model is applied for terminating the electronic partition function series and to calculate the reduction of the ionization potential. The Rydberg and Ritz extrapolation laws have been used for energy levels which are not observed in tabulated data. Two different methods called complete chemical equilibrium and progressive methods are presented to find the composition of available species. The calculated pure plasma properties are then presented as functions of temperature and pressure, in terms of a new set of thermodynamically self-consistent correlations for efficient use in computational fluid dynamic (CFD) simulations. The results have been shown excellent agreement with literature. The results from pure plasmas as a reliable reference source in conjunction with an alternative method are then used to calculate the thermodynamic properties of any arbitrary plasma mixtures (mixed plasmas) having elemental atoms of H, He, C, N, O, Ne, and Ar in their chemical structure.

scholarly journals On the Thermodynamic Properties of Combustion Gases

1985 ◽  
Author(s):  
Yan Jialu ◽  
Liu Ming ◽  
Yang Yushun
Keyword(s):  
Thermodynamic Properties ◽  
Interpolation Method ◽  
Hydrocarbon Fuel ◽  
Correction Method ◽  
Deviation Function ◽  
Combustion Gas ◽  
Combustion Gases ◽  
Real Gas Effect ◽  
Linear Correction ◽  
Gas Effect

In this paper, a linear correction method of deviation function and an interpolation method have been proposed to consider the real gas effect of combustion gases and the variety of hydrocarbon fuel. And, the thermodynamic properties of combustion gases in dissociated states are calculated to 4000K on the basis of chemical equilibrium theory. The whole work has resulted in compiling a new combustion gas table.

Thermodynamic Properties of Combustion Products: Equilibrium Products of (CH2)k With Oxygen Enriched Air

1966 ◽  
Vol 88 (4) ◽  
pp. 334-344
Author(s):  
J. D. Pearson ◽  
R. C. Fellinger
Keyword(s):  
Molecular Weight ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Heat Exchangers ◽  
Oxygen Supply ◽  
Combustion Products ◽  
Sonic Velocity ◽  
Constant Composition ◽  
Specific Heat Ratio ◽  
Temperature Range

Tables giving the enthalpy, entropy, molecular weight, constant composition specific heat ratio and constant composition sonic velocity of the equilibrium combustion products of (CH2)k with oxygen enriched air have been developed. The tables cover a temperature range of 2700 to 6120 deg R and pressures from 0.01 to 25 atm. Ratios of oxygen supplied range from 1.0 to 2.0 times the stoichiometric requirement. For each oxygen supply five values of the N/O ratio, ranging from 0 to 3.73, are considered. This paper presents two of these tables. They have a ratio of oxygen to stoichiometric oxygen 1.20 and N/O ratio of 2.0 and 3.73. Several sample problems illustrating use of the tables are given, including adiabatic flame temperatures, heat exchangers, and nozzles.

Understanding Conformational Entropy in Small Molecules

2020 ◽  
Author(s):  
Lucian Chan ◽  
Garrett Morris ◽  
Geoffrey Hutchison
Keyword(s):  
Small Molecules ◽  
Degrees Of Freedom ◽  
Absolute Error ◽  
Low Energy ◽  
Standard Entropy ◽  
Free Energies ◽  
Conformational Entropy ◽  
Wide Range ◽  
High Degree ◽  
Empirical Corrections

The calculation of the entropy of flexible molecules can be challenging, since the number of possible conformers grows exponentially with molecule size and many low-energy conformers may be thermally accessible. Different methods have been proposed to approximate the contribution of conformational entropy to the molecular standard entropy, including performing thermochemistry calculations with all possible stable conformations, and developing empirical corrections from experimental data. We have performed conformer sampling on over 120,000 small molecules generating some 12 million conformers, to develop models to predict conformational entropy across a wide range of molecules. Using insight into the nature of conformational disorder, our cross-validated physically-motivated statistical model can outperform common machine learning and deep learning methods, with a mean absolute error ≈4.8 J/mol•K, or under 0.4 kcal/mol at 300 K. Beyond predicting molecular entropies and free energies, the model implies a high degree of correlation between torsions in most molecules, often as- sumed to be independent. While individual dihedral rotations may have low energetic barriers, the shape and chemical functionality of most molecules necessarily correlate their torsional degrees of freedom, and hence restrict the number of low-energy conformations immensely. Our simple models capture these correlations, and advance our understanding of small molecule conformational entropy.

A Rational Equation of State for Water and Water Vapor in the Critical Region

1964 ◽  
Vol 86 (3) ◽  
pp. 320-326 ◽  
Author(s):  
E. S. Nowak
Keyword(s):  
Water Vapor ◽  
Equation Of State ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Critical Point ◽  
Critical Region ◽  
Constant Pressure ◽  
Parametric Equation ◽  
Enthalpy And Entropy ◽  
Specific Volumes

A parametric equation of state was derived for water and water vapor in the critical region from experimental P-V-T data. It is valid in that part of the critical region encompassed by pressures from 3000 to 4000 psia, specific volumes from 0.0400 to 0.1100 ft3/lb, and temperatures from 698 to 752 deg F. The equation of state satisfies all of the known conditions at the critical point. It also satisfies the conditions along certain of the boundaries which probably separate “supercritical liquid” from “supercritical vapor.” The equation of state, though quite simple in form, is probably superior to any equation heretofore derived for water and water vapor in the critical region. Specifically, the deviations between the measured and computed values of pressure in the large majority of the cases were within three parts in one thousand. This coincides approximately with the overall uncertainty in P-V-T measurements. In view of these factors, the author recommends that the equation be used to derive values for such thermodynamic properties as specific heat at constant pressure, enthalpy, and entropy in the critical region.

Investigation of the Thermodynamic Properties of Anharmonic Crystals with Defects and Influence of Anharmonicity in Exafs by the Moment Method

1998 ◽  
Vol 12 (02) ◽  
pp. 191-205 ◽  
Author(s):  
Vu Van Hung ◽  
Nguyen Thanh Hai
Keyword(s):  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Phase Change ◽  
Specific Heat ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Moment Method ◽  
Adiabatic Compressibility ◽  
Relative Displacement ◽  
The Moment

By the moment method established previously on the basis of the statistical mechanics, the thermodynamic properties of a strongly anharmonic face-centered and body-centered cubic crystal with point defect are considered. The thermal expansion coefficient, the specific heat Cv and Cp, the isothermal and adiabatic compressibility, etc. are calculated. Our calculated results of the thermal expansion coefficient, the specific heat Cv and Cp… of W, Nb, Au and Ag metals at various temperatures agrees well with the measured values. The anharmonic effects in extended X-ray absorption fine structure (EXAFS) in the single-shell model are considered. We have obtained a new formula for anharmonic contribution to the mean square relative displacement. The anharmonicity is proportional to the temperature and enters the phase change of EXAFS. Our calculated results of Debye–Waller factor and phase change in EXAFS of Cu at various temperatures agrees well with the measured values.

Estimation of the Thermodynamic Properties of Branched Hydrocarbons

2000 ◽  
Vol 122 (3) ◽  
pp. 147-152 ◽  
Author(s):  
Hui He ◽  
Mohamad Metghalchi ◽  
James C. Keck
Keyword(s):  
Thermodynamic Properties ◽  
Degrees Of Freedom ◽  
Statistical Thermodynamic ◽  
Motion Modes ◽  
Branched Alkanes ◽  
Branched Hydrocarbons ◽  
Wide Range ◽  
On Line ◽  
Kinetic Calculations ◽  
Good Agreement

A simple model has been developed to estimate the sensible thermodynamic properties such as Gibbs free energy, enthalpy, heat capacity, and entropy of hydrocarbons over a wide range of temperatures with special attention to the branched molecules. The model is based on statistical thermodynamic expressions incorporating translational, rotational and vibrational motions of the atoms. A method to determine the number of degrees of freedom for different motion modes (bending and torsion) has been established. Branched rotational groups, such as CH3 and OH, have been considered. A modification of the characteristic temperatures for different motion mode has been made which improves the agreement with the exact values for simple cases. The properties of branched alkanes up to 2,3,4,-trimthylpentane have been calculated and the results are in good agreement with the experimental data. A relatively small number of parameters are needed in this model to estimate the sensible thermodynamic properties of a wide range of species. The model may also be used to estimate the properties of molecules and their isomers, which have not been measured, and is simple enough to be easily programmed as a subroutine for on-line kinetic calculations. [S0195-0738(00)00902-X]

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