Volume 20, Issue 4, July 1991
Index of content:
Chemical Kinetic Data Base for Propellant Combustion I. Reactions Involving NO, NO2, HNO, HNO2, HCN and N2O20(1991); http://dx.doi.org/10.1063/1.555890View Description Hide Description
This publication contains evaluated chemical kinetic data on a number of single step elementary reactions involving small polyatomic molecules which are of importance in propellant combustion. The work involves the collection and evaluation of mechanistic and rate information and the use of various methods for the extrapolation and estimation of rate data where information does not exist. The conditions covered range from 500–2500 K and 101 7–102 2 particles/cm3. The results of the first years effort lead to coverage of all pertinent reactions of the following species; H, H2, H2O, O, OH, OCHO, CHO, CO, NO, NO2, HNO, HNO2, HCN, and N2O.
Ab‐Initio Calculations and Ideal Gas Thermodynamic Functions of Cyclopentadiene and Cyclopentadiene Derivatives20(1991); http://dx.doi.org/10.1063/1.555891View Description Hide Description
Structures, frequencies and energies, ideal gas thermodynamicproperties and values, have been calculated for cyclopentadiene, cyclopentadienols, and a number of radicals derived from them. The necessary molecular information for these calculaions was found by a b‐i n i t i o molecular orbital calculations. The gometries, vibrational frequencies and moments of inertia of 8 species are reported. In order to estimate the accuracy of the computations the molecular parameters were compared with known values reported in the literature whenever those were available.
20(1991); http://dx.doi.org/10.1063/1.555892View Description Hide Description
All pertinent measurements of the vibrational intervals ΔG(v+ 1/2 ) and rotational constantsB v for 11 states of N2, four states of N+ 2, the ground state of O2, and four states of O+ 2 that could be found in published papers have been assembled and plotted against v. (These are the states important in modeling the fluorescence produced when air is bombarded by fast electrons.) These values of ΔG and B v are compared with values calculated from the standard polynomials in powers of v+ 1/2 , using the coefficients tabulated by Huber and Herzberg (1979), as well as coefficients derived by later analysts, when available. In about 25 percent of the states considered, the coefficients of Huber and Herzberg are found to still yield good fits to the latest available spectroscopic data. In another 25 percent, good fits are obtained from more recently published coefficients. For the remaining 50 percent of the states, new improved coefficients have been derived by least‐squares fitting. The results are tabulated and plotted.
20(1991); http://dx.doi.org/10.1063/1.555893View Description Hide Description
A table is given of the compounds of low volatility, whose experimental solubilities in supercritical carbon dioxide have been published up to the end of 1989, with the temperature and pressure ranges of the experimental measurements, the experimental method, and references to the source of data. The data for pure compounds, which were presented in tabular form in the original publications, are shown in a series of figures along with correlation lines for each isotherm. The method of correlation was to fit the experimental data for each isotherm, in the form of the natural logarithm of the product of mole fraction and pressure, to a linear function of density above a pressure of 100 bars. The constants obtained from the fitting procedures are given in a table. Procedures for estimating, from these constants, the solubilities of the compounds at temperatures and pressures different from those of the experimental data are suggested.