SEARCH · Search NASA
Results for “TORSION”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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.
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.
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.
Comparison of dislocation density tensor fields derived from discrete dislocation dynamics & crystal plasticity simulations of torsion.
Abstract not provided.
Solid Cylindrical Bar Torsion for Characterizing Shear Plastic Deformation and Failure.
Abstract not provided.
High-pressure torsion assisted segregation and precipitation in a Fe-18Cr-8Ni austenitic stainless steel
Not provided.
Experimental and numerical investigation of torsion fatigue of a nickel-based alloy at elevated temperature
Not provided.
Energy amplification in plasma crystals due to multiple torsions
Interacting torsions are examined within a two-dimensional monolayer crystal suspended in an argon complex plasma for 1–10 W discharge powers and pressures of 135–155 mTorr. Two torsions embedded in a lattice are shown to amplify the kinetic energy and range of motion of particles located between the torsions to nearly three times that observed in single torsion systems. It is also shown that multiple torsions can interact via amplified particle energy when separated by up to 14 interparticle distances (Δ). The torsion separation distance also showed a positive linear trend with power and a slightly positive correlation with the pressure. This amplification of energy is possible due to the fact that multiple torsions in a lattice increase the interparticle distance of the lattice by 16% more than single torsion systems, leading to additional freedom of motion in the lattice plane. These combined findings show that multiple torsions heat the lattice differently depending on their separation from the other torsion. The midpoint particles between torsions absorb the majority of energy from the two torsions, and energy addition at the midpoint is nonlinear. The addition of more torsions to the lattice may lead to melting of the plasma crystal.
Influence of Torsion on Precipitation and Hardening Effects during Aging of an Extruded AZ91 Alloy
The effect of torsional deformation by various routes prior to artificial aging treatment on the microstructure of extruded AZ91 rods was investigated. The tension and compression properties along the extruded direction were tested to evaluate the hardening effect. The results showed that torsional deformation can largely enhance the subsequent age-hardening effect. A detailed microstructural characterization revealed that torsional deformation produced a high density of dislocations and {10-12} twins, which can promote continuous precipitation and increase the number density of the Mg{sub 17}Al{sub 12} phase. In addition, part of dislocations and the {10-12} twins were retained after aging treatment. The combination of the increased precipitation hardening by Mg{sub 17}Al{sub 12}, dislocation strengthening and refinement strengthening contributed to the high hardening effect. Moreover, the hardening effect can be further increased by tailoring the torsion route. The torsion route exhibited little influence on the age-hardening effect, while it remarkably affected the texture of the twisted AZ91 rods. Reciprocating torsion had little influence on the texture. In contrast, unidirectional torsion caused the c-axis of the texture to rotate toward the extrusion direction, resulting in a texture softening effect. Therefore, combining reciprocating torsion and aging caused a higher hardening effect than combining unidirectional torsion and aging. The detailed strengthening mechanism was analyzed and is discussed.
Torsionally mediated spin-rotation hyperfine splittings at moderate to high J values in methanol
This paper presents an explanation based on torsionally mediated proton-spin–overall-rotation interaction for the observation of doublet hyperfine splittings in some Lamb-dip sub-millimeter-wave transitions between ground-state torsion-rotation states of E symmetry in methanol. These unexpected doublet splittings, some as large as 70 kHz, were observed for rotational quantum numbers in the range of J = 13 to 34, and K = − 2 to +3. Because they increase nearly linearly with J for a given branch, we confined our search for an explanation to hyperfine operators containing one nuclear-spin angular momentum factor I and one overall-rotation angular momentum factor J (i.e., to spin-rotation operators) and ignored both spin-spin and spin-torsion operators, since they contain no rotational angular momentum operator. Furthermore, since traditional spin-rotation operators did not seem capable of explaining the observed splittings, we constructed totally symmetric “torsionally mediated spin-rotation operators” by multiplying the E-species spin-rotation operator by an E-species torsional-coordinate factor of the form e{sup ±niα}. The resulting operator is capable of connecting the two components of a degenerate torsion-rotation E state. This has the effect of turning the hyperfine splitting pattern upside down for some nuclear-spin states, which leads to bottom-to-top and top-to-bottom hyperfine selection rules for some transitions, and thus to an explanation for the unexpectedly large observed hyperfine splittings. The constructed operator cannot contribute to hyperfine splittings in the A-species manifold because its matrix elements within the set of torsion-rotation A{sub 1} and A{sub 2} states are all zero. The theory developed here fits the observed large doublet splittings to a root-mean-square residual of less than 1 kHz and predicts unresolvable splittings for a number of transitions in which no doublet splitting was detected.
Coupling of torsion and OH-stretching in tert -butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum
The infrared (IR) spectrum of tert-butyl hydroperoxide (TBHP) in the region of the first OH-stretching overtone has been observed under jet-cooled and thermal (300 K, 3 Torr) conditions at ∼7017 cm−1. The jet-cooled spectrum is recorded by IR multiphoton excitation with UV laser-induced fluorescence detection of OH radical products, while direct IR absorption is utilized under thermal conditions. Prior spectroscopic studies of TBHP and other hydroperoxides have shown that the OH-stretch and XOOH (X = H or C) torsion vibrations are strongly coupled, resulting in a double well potential associated with the torsional motion about the OO bond that is different for each of the OH-stretching vibrational states. A low barrier between the wells on the torsional potential results in tunneling split energy levels, which leads to four distinct transitions associated with excitation of the coupled OH-stretch-torsion states. In order to interpret the experimental results, two theoretical models are used that include the OH-stretch-torsion coupling in TBHP. Both methods are utilized to compute the vibrational transitions associated with the coupled OH-stretch-torsion states of TBHP, revealing the underlying transitions that compose the experimentally observed features. A comparison between theory and experiment illustrates the necessity for treatments that include OH-stretch and COOH torsion in order to unravel the spectral features observed in the first OH-stretching overtone region of TBHP.
Nonlinear Evolution of Short-wavelength Torsional Alfvén Waves
We analyze nonlinear evolution of torsional Alfvén waves in a straight magnetic flux tube filled in with a low- β plasma, and surrounded with a plasma of lower density. Such magnetic tubes model, in particular, a segment of a coronal loop or a polar plume. The wavelength is taken comparable to the tube radius. We perform a numerical simulation of the wave propagation using ideal magnetohydrodynamics. We find that a torsional wave nonlinearly induces three kinds of compressive flows: the parallel flow at the Alfvén speed, which constitutes a bulk plasma motion along the magnetic field, the tube wave, and also transverse flows in the radial direction, associated with sausage fast magnetoacoustic modes. In addition, the nonlinear torsional wave steepens and its propagation speed increases. The latter effect leads to the progressive distortion of the torsional wave front, i.e., nonlinear phase mixing. Because of the intrinsic non-uniformity of the torsional wave amplitude across the tube radius, the nonlinear effects are more pronounced in regions with higher wave amplitudes. They are always absent at the axes of the flux tube. In the case of a linear radial profile of the wave amplitude, the nonlinear effects are localized in an annulus region near the tube boundary. Thus, the parallel compressive flows driven by torsional Alfvén waves in the solar and stellar coronae, are essentially non-uniform in the perpendicular direction. The presence of additional sinks for the wave energy reduces the efficiency of the nonlinear parallel cascade in torsional Alfvén waves.
Coupling of torsion and OH-stretching in tert -butyl hydroperoxide. II. The OH-stretching fundamental and overtone spectra
We report the vibrational spectra of gas phase tert-butyl hydroperoxide have been recorded in the OH-stretching fundamental and overtone regions (Δv OH = 1–5) at room temperature using conventional Fourier transform infrared (Δv OH = 1–3) and cavity ring-down (Δv OH = 4–5) spectroscopy. In hydroperoxides, the OH-stretching and COOH torsion vibrations are strongly coupled. The double-well nature of the COOH torsion potential leads to tunneling splitting of the energy levels and, combined with the low frequency of the torsional vibration, results in spectra in the OH-stretching regions with multiple vibrational transitions. In each of the OH-stretching regions, both an OH-stretching and a stretch–torsion combination feature are observed, and we show direct evidence for the tunneling splitting in the OH-stretching fundamental region. We have developed two complementary vibrational models to describe the spectra of the OH-stretching regions, a reaction path model and a reduced dimensional local mode model, both of which describe the features of the vibrational spectra well. We also explore the torsional dependence of the OH-stretching transition dipole moment and show that a Franck–Condon treatment fails to capture the intensity in the region of the stretch–torsion combination features. The accuracy of the Franck–Condon treatment of these features improves with increasing Δv OH .
Torsional Vibration in the National Wind Technology Center’s 2.5-Megawatt Dynamometer
This report documents the torsional drivetrain dynamics of the NWTC's 2.5-megawatt dynamometer as identified experimentally and as calculated using lumped parameter models using known inertia and stiffness parameters. The report is presented in two parts beginning with the identification of the primary torsional modes followed by the investigation of approaches to damp the torsional vibrations. The key mechanical parameters for the lumped parameter models and justification for the element grouping used in the derivation of the torsional modes are presented. The sensitivities of the torsional modes to different test article properties are discussed. The oscillations observed from the low-speed and generator torque measurements were used to identify the extent of damping inherently achieved through active and passive compensation techniques. A simplified Simulink model of the dynamometer test article integrating the electro-mechanical power conversion and control features was established to emulate the torque behavior that was observed during testing. The torque response in the high-speed, low-speed, and generator shafts were tested and validated against experimental measurements involving step changes in load with the dynamometer operating under speed-regulation mode. The Simulink model serves as a ready reference to identify the torque sensitivities to various system parameters and to explore opportunities to improve torsional damping under different conditions.
Coupled strain-induced alpha to omega phase transformation and plastic flow in zirconium under high pressure torsion in a rotational diamond anvil cell
Strain-induced α → ω phase transformation (PT) in the zirconium (Zr) sample under compression and plastic shear in a rotational diamond anvil cell (RDAC) is investigated using the finite element method (FEM). The fields of the volume fraction of the ω phase, all components of the stress tensor, and plastic strain are presented. Before torsion, PT barely occurs. During torsion under a fixed applied force, PT initiates at the center of the sample, where the pressure first reaches the minimum pressure for strain-induced α → ω PT, p d ε , and propagates from the center to the periphery and from the symmetry plane to the contact surface. Salient increase of the shear friction stress and pressure at the center of a sample, so-called pressure self-multiplication effect observed experimentally for some other materials, is predicted here for Zr. It is caused by much higher yield strength of the phase in comparison with the phase. Except at the very center of a sample, the total contact friction stress is equal to the yield strength in shear of the mixture of phases and the plastic sliding occurs there. Due to the reduction in sample thickness and radial material flow during torsion, the ω phase can be observed in the region where pressure is lower than p d ε , which may lead to misinterpretation of the experimental data for p d ε . For the same applied force, torsion drastically promotes PT in comparison with the compression without torsion. However, the PT process in RDAC is far from optimal: (a) due to the pressure self-multiplication effect, the pressure in the transformed region is much higher than that required for PT; (b) the region in which PT occurs is limited by the pressure p d ε and cannot be expanded by increasing a shear under a fixed force; and (c) the significant reduction in thickness during torsion reduces the total mass of the high-pressure phase. These drawbacks can be overcome by placing a sample within a strong gasket with an optimized geometry. It is shown that, due to strong pressure heterogeneity, characterization of α → ω and α → β PTs based on the averaged pressure contains large errors. Furthermore, the obtained results, in addition to providing an improved understanding of the strain-induced PTs, may be beneficial for the optimum design of experiments and the extraction of material parameters, as well as optimization and control of PTs by varying the geometry and loading conditions.
Theory of torsional control for G 16 -type molecules
Here, we introduce a four-dimensional quantum model for describing the torsional control with moderately strong, non-resonant laser pulses of G 16 -type molecules in the electronic ground state, based on the symmetry-adapted variational method. We define conditions for which lower-dimensional models, commonly used to simulate the strong-field control of molecular torsions, are reliable approximations to a four-dimensional treatment. In particular, we study the role of different types of rotational-torsional couplings—the field-free coupling and the field-induced coupling—and show that the conclusions recently drawn on the role of rotational-torsional couplings in the process of torsional alignment are not correct in general. Furthermore, we demonstrate how important an adequate description of the molecular polarizability is for reliably predicting the torsional alignment.