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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

The Q 2DTor program (Quantum 2-Dimensional Torsions) is designed to calculate accurate rotational–vibrational partition functions (also called rovibrational partition functions) and thermodynamic functions for molecular systems having two [1] or more torsions. Systems with more than two torsions can also be studied by treating the torsions by pairs. The program searches for all the torsional conformers and evaluates the rovibrational partition function using the multi-structural harmonic oscillator (MS-HO) approximation and the extended two-dimensional torsion (E2DT) approximation. The latter incorporates full coupling of the two torsions by means of the two-dimensional non-separable (2D-NS) approximation [2], and it also includes their influence on the remaining degrees of freedom. The program also calculates the ideal gas-phase standard-state thermodynamic functions at the requested temperatures. Twenty molecules have been used to test Q 2DTor.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

MSTor 2023 : A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

The MSTor program is a computer program for calculating partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions; the multi-structural approximation with torsional anharmonicity (MS-T) can be used based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation or by the dual-level MS-T method. Furthermore, the program package includes eight utility codes that can be used as stand-alone programs to help the user to generate the input files for the code or to generate comparison results. The 2023 version of MSTor includes a new capability, namely automatic identification of torsional modes with redundant internal coordinates.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2000

An Analysis of the Torsion-Rotation-Vibration Rotational Spectrum of the Lowest In-Plane Bend and First Excited Torsional State of the C(3V) Internal Rotor C2H5CN

C2H5CN (Propionitrile or ethyl cyanide) is a well known interstellar species abundantly observed in hot cores during the onset of star formation. The onset of star formation generally results in elevated temperature, which thermally populates may low lying vibrational states such as the 206/cm in-plane bend and the 212/cm first excited torsional state in C2H5CN. Unfortunately, these two states are strongly coupled through a complex series of torsion-vibration-rotation interactions, which dominate the spectrum. In order to understand the details of these interactions and develop models capable of predicting unmeasured transitions for astronomical observations in C2H5CN and similar molecules, several thousand rotational transitions in the lowest excited in-plane bend and first excited torsional state have been recorded, assigned and analyzed. The analysis reveals very strong a- and b-type Coriolis interactions and a number of other smaller interactions and has a number of important implications for other C3V torsion-rotation-vibration systems. The relative importance and the physical origins of the coupling among the rotational, vibrational and torsional motions will be presented along with a full spectroscopic analysis and supporting astronomical observations.

Pearson, J. C.↗
DOE OSTI2018

High-resolution infrared spectroscopy of the asymmetric NO stretch band of jet-cooled nitromethane and assignment of the lowest four torsional states

A high-throughput CW slit-jet apparatus coupled to a high-resolution FTIR was used to record the asymmetric NO stretch band of nitromethane. The b-type band, including torsionally excited states with m ≤ 3, has been assigned for Ka" ≤ 10, J" ≤ 20. The ground state combination differences derived from these assigned levels were fit with the RAM36 program to give an RMS deviation of 0.0006 cm-1. The band origin is 1583.0 (+/- 0.1) cm-1 and the torsional level spacing is nearly identical to that in the ground state. The upper state levels are split into multiplets by perturbations. A subset of the available upper state combination differences for m = 0, Ka' ≤ 7, J' ≤ 10 were fit with the same program, but with rather poorer precision (0.01 cm-1) than for the ground state.

Dawadi, Mahesh B.↗
NASA NTRS1989

Torsional and biaxial (tension-torsion) fatigue damage mechanisms in Waspaloy at room temperature

Strain controlled torsional and biaxial (tension-torsion) low cycle fatigue behavior of Waspaloy was studied at room temperature as a function of heat treatment. Biaxial tests were conducted under proportional and nonproportional cyclic conditions. The deformation behavior under these different cyclic conditions was evaluated by slip trace analysis. For this, a Schmidt-type factor was defined for multiaxial loading conditions, and it was shown that when the slip deformation is predominant, nonproportional cycles are more damaging than proportional or pure axial or torsional cycles. This was attributed to the fact that under nonproportional cyclic conditions, deformation was through multiple slip, as opposed to single slip for other loading conditions, which gave rise to increased hardening. The total life for a given test condition was found to be independent of heat treatment. This was interpreted as being due to the differences in the cycles to initiation and propagation of cracks.

Jayaraman, N.↗
NASA NTRS1977

Analysis of torsional spectra of molecules with two C3v internal rotors. IV - The torsional potential function for propane-d0 and -d3

The Raman spectra of gaseous propane-d0 and -d3 have been recorded between 50 and 3500 cm. Considerable torsional data are reported and used to characterize the torsional potential function based on a semirigid model. The average 'effective' V3 for the propanes is found to be 1139 plus or minus 10/cm. The sine-sine coupling term is similar in magnitude but opposite in sign to the cosine-cosine coupling term in propane-d0.

Durig, J. R.↗
NASA NTRS1977

Analysis of torsional spectra of molecules with two internal C3v rotors. IX - The torsional potential functions of isobutene-d0 and -d6

Raman spectra of gaseous isobutene (CH3)2C=CH2 and isobutene-d6 have been recorded between 100 and 500/cm with a resolution of 1/cm, and the far-IR spectra of the same compounds have been recorded over the same frequency range with a resolution of 0.5/cm. Several torsional transitions have been observed for both molecules and these data have been used to determine the torsional potential function based on a semirigid model. Values of average effective barrier were determined for the molecules.

Durig, J. R.↗