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Results for “MOLECULAR ROTATION”

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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Deviation from a Maxwellian velocity distribution in regions of interstellar molecular hydrogen

The deviation from a Maxwellian velocity distribution caused by excitation of the J = 2 rotational level of parahydrogen (followed by radiative decay) in a molecular hydrogen gas is investigated. It is noted that inelastic collisions deplete the high-velocity tail of the distribution, while elastic collisions tend to refill it; the resulting steady-state distribution has a small depletion in the tail which slightly reduces the cooling rate of the gas. The elastic-collision transport is approximated by a continuous process, a simplified expression is obtained for the inelastic-collision operator, and the Boltzmann equation is then solved analytically. A correction to the inelastic-collision rate is evaluated, and it is found that the relative magnitude of the effect of tail depletion on the inelastic-collision rate is strongly temperature-dependent. The critical molecular density above which the J = 2 level deexcites by superelastic collisions is shown to be a weak function of temperature.

Gould, R. J.↗
NASA NTRS1990

Central-force potentials for interaction of rotationally and vibrationally excited molecules

A general and computationally efficient approach evaluating the central-force potentials for interaction of rotationally and vibrationally excited molecules and molecular ions is presented. Examples of numerical calculations are given for interactions of diatomic systems (H2, N2 and O2) in ground electronic states. The approach can be applied in a straightforward way to interactions of atoms and atomic ions with diatomic molecules in arbitrary rotational-vibrational states.

Kunc, Joseph A.↗
NASA NTRS1992

Numerical models for the collapse and fragmentation of centrally condensed molecular cloud cores

The gravitational collapse and fragmentation of centrally condensed molecular cloud cores are investigated using a new hydrodynamical code. The numerical scheme is second-order accurate and uses explicit finite difference methods to advance the fluid variables on a 3D Cartesian grid. Two initial power-law density profiles, rho varies as r exp -1 and rho varies as r exp -2, are considered, as well as two initial density perturbations in the azimuthal coordinate theta, rho-i - rho(1 + a cos 2theta) where a = 0.1 and 0.5. Fragmentation is found to be possible in these centrally condensed cores if the initial conditions also include differential rotation. Models which collapse with initial uniform rotation do not produce fragments. If molecular cloud cores are indeed centrally condensed, as suggested by observations of star-forming regions and by studies of ambipolar diffusion, then differential rotation may be a mechanism for producing binary protostars during gravitational collapse.

Myhill, Elizabeth A.↗
DOE OSTI2023

Hydrodynamic spin-orbit coupling in asynchronous optically driven micro-rotors

Abstract Vortical flows of rotating particles describe interactions ranging from molecular machines to atmospheric dynamics. Yet to date, direct observation of the hydrodynamic coupling between artificial micro-rotors has been restricted by the details of the chosen drive, either through synchronization (using external magnetic fields) or confinement (using optical tweezers). Here we present a new active system that illuminates the interplay of rotation and translation in free rotors. We develop a non-tweezing circularly polarized beam that simultaneously rotates hundreds of silica-coated birefringent colloids. The particles rotate asynchronously in the optical torque field while freely diffusing in the plane. We observe that neighboring particles orbit each other with an angular velocity that depends on their spins. We derive an analytical model in the Stokes limit for pairs of spheres that quantitatively explains the observed dynamics. We then find that the geometrical nature of the low Reynolds fluid flow results in a universal hydrodynamic spin-orbit coupling. Our findings are of significance for the understanding and development of far-from-equilibrium materials.

47 OTHER INSTRUMENTATION↗
NASA NTRS2022

ALMA Observations of Molecular Complexity in the Large Magellanic Cloud: The N105 Star-Forming Region

The Large Magellanic Cloud (LMC) is the nearest laboratory for detailed studies on the formation and survival of complex organic molecules (COMs), including biologically important ones, in lowmetallicity environments—typical for earlier cosmological epochs. We report the results of 1.2 mm continuum and molecular line observations of three fields in the star-forming region N105 with the Atacama Large Millimeter/submillimeter Array (ALMA). N105 lies at the western edge of the LMC bar with on-going star formation traced by H2O, OH, and CH3OH masers, ultracompact Hii regions, and young stellar objects. Based on the spectral line modeling, we estimated rotational temperatures, column densities, and fractional molecular abundances for twelve 1.2 mm continuum sources. We identified sources with a range of chemical make-ups, including two bona fide hot cores and four hot core candidates. The CH3OH emission is widespread and associated with all the continuum sources. COMs CH3CN and CH3OCH3 are detected toward two hot cores in N105 together with smaller molecules typically found in Galactic hot cores (e.g., SO2, SO, and HNCO) with the molecular abundances roughly scaling with metallicity. We report a tentative detection of the astrobiologically relevant formamide molecule (NH2CHO) toward one of the hot cores; if confirmed, this would be the first detection of NH2CHO in an extragalactic sub-solar metallicity environment. We suggest that metallicity inhomogeneities resulting from the tidal interactions between the LMC and the Small Magellanic Cloud (SMC) might have led to the observed large variations in COM abundances in LMC hot cores.

Marta Sewilo↗
DOE OSTI2023

A Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light-Driven Molecular Motors

Light-driven molecular motors have generated considerable interest due to their potential applications in material and biological systems. Recently, Greb and Lehn reported a new class of molecular motors, chiral N-alkyl imines, which undergo unidirectional rotation induced by light and heat. The mechanism of unidirectional motion in molecular motors containing a C═N group has been assumed to consist of photoinduced torsion about the double bond. In this work, we present a computational study of the photoisomerization dynamics of a chiral N-alkyl imine motor. We find that the location and energetics of minimal energy conical intersections (MECIs) alone are insufficient to understand the mechanism of the motor. Furthermore, a key part of the mechanism consists of out-of-plane distortions of the N atom (followed by isomerization about the double bond). Dynamic effects and out-of-plane distortions are critical to understand the observed (rather low) quantum yield for photoisomerization. Finally, our results provide hints as to how the photoisomerization quantum yield might be increased, improving the efficiency of this class of molecular motors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Modeling of Radiative Transfer in Protostellar Disks

This program implements a spectral line, radiative transfer tool for interpreting Spitzer Space Telescope observations by matching them with models of protostellar disks for improved understanding of planet and star formation. The Spitzer Space Telescope detects gas phase molecules in the infrared spectra of protostellar disks, with spectral lines carrying information on the chemical composition of the material from which planets form. Input to the software includes chemical models developed at JPL. The products are synthetic images and spectra for comparison with Spitzer measurements. Radiative transfer in a protostellar disk is primarily affected by absorption and emission processes in the dust and in molecular gases such as H2, CO, and HCO. The magnitude of the optical absorption and emission is determined by the population of the electronic, vibrational, and rotational energy levels. The population of the molecular level is in turn determined by the intensity of the radiation field. Therefore, the intensity of the radiation field and the population of the molecular levels are inter-dependent quantities. To meet the computational challenges of solving for the coupled radiation field and electronic level populations in disks having wide ranges of optical depths and spatial scales, the tool runs in parallel on the JPL Dell Cluster supercomputer with C++ and Fortran compiler with a Message Passing Interface. Because this software has been developed on a distributed computing platform, the modeling of systems previously beyond the reach of available computational resources is possible.

VonAllmen, Paul↗
NASA NTRS1981

Inelastic scattering in planetary atmospheres. I - The Ring effect, without aerosols

The contribution of inelastic molecular scattering (Rayleigh-Brillouin and rotational Raman scattering) to the filling-in of Fraunhofer lines in the light of the blue sky is studied. Aerosol fluorescence is shown to be negligible, and aerosol scattering is ignored. The angular and polarization dependences of the filling-in detail for single scattering are discussed. An approximate treatment of multiple scattering, using a backward Monte Carlo technique, makes it possible to investigate the effects of the ground albedo. As the molecular scatterings alone produce more line-filling than is observed, it seems likely that aerosols dilute the effect by contributing unaltered sunlight to the observed spectra.

Kattawar, G. W.↗
NASA NTRS1986

A priori predictions of the rotational constants for protonated formaldehyde and protonated methanol

Protonated formaldehyde and protonated methanol are candidate interstellar molecules and models for classes of protonated oxygen compounds. Ab initio molecular orbital theory has been used to compute rotational constants to guide spectroscopic searches both in the laboratory and in space. The ab initio results are empirically correct to account for systematic deficiencies in the theory and zero-point vibrational effects; they are expected to be accurate to about + or - 2 percent. For H2COH(+) the resultant constants are (in GHz) A = 194.3, B = 34.28, and C = 29.14; for H3COH2(+) A = 103.7, B = 21.18, and C = 20.30.

Defrees, D. J.↗
DOE OSTI2023

Lightweight and effective tensor sensitivity for atomistic neural networks

Atomistic machine learning focuses on the creation of models that obey fundamental symmetries of atomistic configurations, such as permutation, translation, and rotation invariances. In many of these schemes, translation and rotation invariance are achieved by building on scalar invariants, e.g., distances between atom pairs. There is growing interest in molecular representations that work internally with higher rank rotational tensors, e.g., vector displacements between atoms, and tensor products thereof. Here, we present a framework for extending the Hierarchically Interacting Particle Neural Network (HIP-NN) with Tensor Sensitivity information (HIP-NN-TS) from each local atomic environment. Crucially, the method employs a weight tying strategy that allows direct incorporation of many-body information while adding very few model parameters. We show that HIP-NN-TS is more accurate than HIP-NN, with negligible increase in parameter count, for several datasets and network sizes. As the dataset becomes more complex, tensor sensitivities provide greater improvements to model accuracy. In particular, HIP-NN-TS achieves a record mean absolute error of 0.927 $\frac{\text{kcal}}{\text{mol}}$ for conformational energy variation on the challenging COMP6 benchmark, which includes a broad set of organic molecules. We also compare the computational performance of HIP-NN-TS to HIP-NN and other models in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

A large, cold, and unusual molecular cloud in Monoceros

Observations of the J = 1 tends to 0 rotational transition of CO near the galactic plane in Monoceros (1 is approximately equal to 216 deg) reveal a molecular cloud with unusually low peak CO temperatures (less than 2 K) but wide lines (about 7 km/s) typical of much warmer clouds. At the assumed distance of 3 kpc, the cloud is large (250 x 100 pc), has a mass of 7-11 x 10 to the 5th solar masses, and is well removed from the galactic midplane (130 pc). Except for a possible H II region, all the signs of star formation usually shown by clouds of comparable mass are missing. The cloud, unlike cloud complexes of similar size, is a single, continuous object that apparently has not been torn apart by star formation. Clouds with such properties are rare in the Galaxy; only one or two similar objects have been found. The possibility that the cloud is young and not yet forming stars but will evolve into a typical cloud complex once star formation begins is discussed.

Maddalena, R. J.↗
NASA NTRS1991

The effect of the Mihalas, Hummer, and Daeppen equation of state and the molecular opacity on the standard solar model

Improvements to the Yale Rotating Stellar Evolution Code (YREC) by incorporating the Mihalas-Hummer-Daeppen equation of state, an improved opacity interpolation routine, and the effects of molecular opacities, calculated at Los Alamos, have been made. the effect of each of the improvements on the standard solar model has been tested independently by computing the corresponding solar nonradial oscillation frequencies. According to these tests, the Mihalas-Hummer-Daeppen equation of state has very little effect on the model's low l p-mode oscillation spectrum compared to the model using the existing analytical equation of state implemented in YREC. On the other hand, the molecular opacity does improve the model's oscillation spectrum. The effect of molecular opacity on the computed solar oscillation frequencies is much larger than that of the Mihalas-Hummer-Daeppen equation of state. together, the two improvements to the physics reduce the discrepancy with observations by 10 microHz for the low l modes.

Kim, Y.-C.↗
DOE OSTI2022

Retrieval of the molecular orientation distribution from atom-pair angular distributions

Imaging laser-induced rotational dynamics is an important and active field due to its applications in capturing reactions in the molecular frame and in molecular imaging. Experimental measurement of the molecular orientation distribution, as a function of the Euler angles, has only been demonstrated for special cases when the detectable signal is generated along the molecular symmetry axis. Here we developed the general theory that maps the probability density distribution of the molecular orientation to the atom-pair angular distributions for nonlinear molecules. With the theory, the molecular orientation distribution can be retrieved from the measured atom-pair angular distribution, which we demonstrate experimentally using ultrafast electron diffractive imaging of impulsively aligned trifluoro-iodomethane molecules. Here, the retrieved molecular orientation distribution is in good agreement with direct numerical simulations of the time-dependent Schrodinger equation using the experimental conditions. Unlike the existing retrieval methods, the retrieval method does not require solving Schrodinger equation, works for any alignment method, and is in principle applicable to asymmetric top molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗