Search NASA⌕ Search

SEARCH · Search NASA

Results for “ADIABATIC PROCESSES”

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.

At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ligand Controls Excited Charge Carrier Dynamics in Metal-Rich CdSe Quantum Dots: Computational Insights

Small metal-rich semiconducting quantum dots (QDs) are promising for solid-state lighting and single-photon emission due to their highly tunable yet narrow emission line widths. Nonetheless, the anionic ligands commonly employed to passivate these QDs exert a substantial influence on the optoelectronic characteristics, primarily owing to strong electron–phonon interactions. In this work, we combine time-domain density functional theory and nonadiabatic molecular dynamics to investigate the excited charge carrier dynamics of Cd 28 Se 17 X 22 QDs (X = HCOO – , OH – , Cl – , and SH – ) at ambient conditions. These chemically distinct but regularly used molecular groups influence the dynamic surface-ligand interfacial interactions in Cd-rich QDs, drastically modifying their vibrational characteristics. The strong electron–phonon coupling leads to substantial transient variations at the band edge states. The strength of these interactions closely depends on the physicochemical characteristics of passivating ligands. Consequently, the ligands largely control the nonradiative recombination rates and emission characteristics in these QDs. Our simulations indicate that Cd 28 Se 17 (OH) 22 has the fastest nonradiative recombination rate due to the strongest electron–phonon interactions. Conversely, QDs passivated with thiolate or chloride exhibit considerably longer carrier lifetimes and suppressed nonradiative processes. The ligand-controlled electron–phonon interactions further give rise to the broadest and narrowest intrinsic optical line widths for OH and Cl-passivated single QDs, respectively. Finally, obtained computational insights lay the groundwork for designing appropriate passivating ligands on metal-rich QDs, making them suitable for a wide range of applications, from blue LEDs to quantum emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

The electronic spectrum of thiophenol was simulated by a normal-mode sampling approach combined with TDDFT in the Tamm–Dancoff approximation (TDA). The vertical excitation energies were compared with electronic structure calculations by completely renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)) and by multi-reference perturbation theory. The spectrum was computed both with and without solvation effects, and these spectra are compared to each other and to experiment. Using multireference-perturbation-theory adiabatic wave functions and model-space diabatization by the fourfold way, diabatic potential energy surfaces of the lowest three singlet states ( 1 ππ, 1 ππ * , and 1 n π σ * ) were constructed along the S–H stretching coordinate, the C–C–S–H torsion coordinate, and the v 16a and v 16b normal coordinates. The first two of these two are primary coordinates for the photodissociation, and the diabatic crossing seams of the three states were calculated and plotted as functions of the two coordinates. The other two coordinates are out-of-plane ring distortion modes studied to assess the extent of their role in coupling the states near the first conical intersection, and the v 16a mode was shown to be an important coupling mode there. The current study is the first step toward a detailed mechanistic analysis of the photoinduced S–H fission process of thiophenol, a test system to understand 1 n π σ * -mediated reactions, at the same time already providing a better understanding of the thiophenol electronic excitations by clarifying the assignment of the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule

Here, we applied reaction microscopy to elucidate fast non-adiabatic dissociation dynamics of deuterated water molecules after direct photo-double ionization at 61 eV with synchrotron radiation. For the very rare D + + O + + D breakup channel, the particle momenta, angular, and energy distributions of electrons and ions, measured in coincidence, reveal distinct electronic dication states and their dissociation pathways via spin–orbit coupling and charge transfer at crossings and seams on the potential energy surfaces. Notably, we could distinguish between direct and fast sequential dissociation scenarios. For the latter case, our measurements reveal the geometry and orientation of the deuterated water molecule with respect to the polarization vector that leads to this rare 3-body molecular breakup channel. Aided by multi-reference configuration-interaction calculations, the dissociation dynamics could be traced on the relevant potential energy surfaces and particularly their crossings and seams. This approach also unraveled the ultrafast time scales governing these processes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Excitons in Hematite Fe 2 O 3 : Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories

We present a first-principles study of the short-time dynamics of excitons in hematite Fe 2 O 3 . We used time-dependent density functional theory (TD-DFT) with an underlying DFT+U treatment of electron interactions to characterize the electronic structure of excitons and nonadiabatic molecular dynamics theory (NA-MD) to determine their recombination (electronic ground-state recovery) and relaxation dynamics. Decoherence-corrected trajectory surface hopping approaches in NA-MD simulations yielded recovery times of ~1.1 to 1.8 ns and “higher-lying” exciton relaxation times of ~60 to 70 fs, in accord with experimentally derived lifetimes. With hematite phonons in the range of ~100 to 700 cm –1 , higher-lying excitons relax within one or two oscillations of the phonons before getting trapped into an electron–hole pair Exc-3 structure on the first excited state potential energy surface. This structure resembles already a pair of polarons (electron polaron plus hole polaron) with associated lattice distortions three (3) basal planes away. On longer time scales, the electron–hole bipolaronic pair hops to structures Exc-5, then Exc-7, then Exc-9, ... with the electron polaron and hole polaron separated by 5, 7, 9, ... basal planes in a process of charge separation. The largest frequency phonon ~672 cm –1 for the Exc-3 exciton structure is associated with the electron polaron moiety of the exciton. This phonon is a good candidate for giving rise to the recently observed and reported postexcitation transient IR absorption peak.

36 MATERIALS SCIENCE↗
DOE OSTI2013

NINE-YEAR WILKINSON MICROWAVE ANISOTROPY PROBE (WMAP) OBSERVATIONS: FINAL MAPS AND RESULTS

We present the final nine-year maps and basic results from the Wilkinson Microwave Anisotropy Probe (WMAP) mission. The full nine-year analysis of the time-ordered data provides updated characterizations and calibrations of the experiment. We also provide new nine-year full sky temperature maps that were processed to reduce the asymmetry of the effective beams. Temperature and polarization sky maps are examined to separate cosmic microwave background (CMB) anisotropy from foreground emission, and both types of signals are analyzed in detail. We provide new point source catalogs as well as new diffuse and point source foreground masks. An updated template-removal process is used for cosmological analysis; new foreground fits are performed, and new foreground-reduced CMB maps are presented. We now implement an optimal C {sup –1} weighting to compute the temperature angular power spectrum. The WMAP mission has resulted in a highly constrained ΛCDM cosmological model with precise and accurate parameters in agreement with a host of other cosmological measurements. When WMAP data are combined with finer scale CMB, baryon acoustic oscillation, and Hubble constant measurements, we find that big bang nucleosynthesis is well supported and there is no compelling evidence for a non-standard number of neutrino species (N {sub eff} = 3.84 ± 0.40). The model fit also implies that the age of the universe is t {sub 0} = 13.772 ± 0.059 Gyr, and the fit Hubble constant is H {sub 0} = 69.32 ± 0.80 km s{sup –1} Mpc{sup –1}. Inflation is also supported: the fluctuations are adiabatic, with Gaussian random phases; the detection of a deviation of the scalar spectral index from unity, reported earlier by the WMAP team, now has high statistical significance (n{sub s} = 0.9608 ± 0.0080); and the universe is close to flat/Euclidean (Ω{sub k} = -0.0027{sup +0.0039}{sub -0.0038}). Overall, the WMAP mission has resulted in a reduction of the cosmological parameter volume by a factor of 68,000 for the standard six-parameter ΛCDM model, based on CMB data alone. For a model including tensors, the allowed seven-parameter volume has been reduced by a factor 117,000. Other cosmological observations are in accord with the CMB predictions, and the combined data reduces the cosmological parameter volume even further. With no significant anomalies and an adequate goodness of fit, the inflationary flat ΛCDM model and its precise and accurate parameters rooted in WMAP data stands as the standard model of cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2003

The Galileo Probe: How it Has Changed Our Understanding of Jupiter

The Galileo Mission to Jupiter, which arrived in December of 1995, provided the first study by an orbiter, and the first in-situ sampling via an entry probe, of an outer planet atmosphere. The rationale for an entry probe is that, even from an orbiter, remote sensing of the jovian atmosphere could not adequately retrieve the information desired. This paper provides a current summary of the most significant aspects of the data returned from the Galileo entry probe. As a result of the probe measurements, there has been a reassessment of our understanding of outer planet formation and evolution of the solar system. The primary scientific objective of the Galileo probe was to determine the composition of the jovian atmosphere, which from remote sensing remained either very uncertain, or completely unknown, with respect to several key elements. The probe found that the global He mass fraction is. significantly above the value reported from the Voyager Jupiter flybys but is slightly below the protosolar value, implying that there has been some settling of He to the deep jovian interior. The probe He measurements have also led to a reevaluation of the Voyager He mass fraction for Saturn, which is now determined to be much closer to that of Jupiter. The elements C, N, S, Ar, Kr, Xe were all found to have global abundances approximately 3 times their respective solar abundances. This result has raised a number of fundamental issues with regard to properties of planetesimals and the solar nebula at the time of giant planet formation. Ne, on the other hand, was found to be highly depleted, probably as the result of it being carried along with helium as helium settles towards the deep interior. The global abundance of O was not obtained by the probe because of the influence of local processes at the probe entry site (PES), processes which depleted condensible species, in this case H2O, well below condensation levels. Other condensible species, namely NH3 and H2S, were similarly affected but attained their deep equilibrium mixing ratios before the maximum depth sampled by the probe. Processes that might be capable of producing such effects on the condensibles are still under investigation. Measured isotopic ratios of noble gases and other heavy elements are solar, and (D + (Sup 3)He)/H is the same to within measurement uncertainties as in the local interstellar medium. No thick clouds were detected, and in particular no significant water cloud, but the PES location clearly affected the probe measurements of clouds. In fact, the probe data must be understood in the context of the location of the PES, which was within what is termed a 5 micron hot spot, a local clearing in the clouds that is bright near the 5 microns spectral region. The thermal structure at the PES was determined from approximately 1000 km above the 1 bar pressure level (10(exp -9 bars)) to 132 km 1 bar (22bars). The probe showed the atmosphere to have a generally sub-adiabatic temperature gradient (static stability) of = 0.1 K/km to as deep as the probe made measurements. In the upper atmosphere the probe derived a maximum positive vertical temperature gradient of approximately 5 K/km, and maximum temperature of = 900 K. The energy sources producing the warm upper atmosphere have yet to be completely identified. At first glance, Doppler tracking of the probe indicates that the long observed cloud level zonal winds extend to levels at least as deep as the probe made measurements. Zonal wind increases from = 80 m/s at pressures less than a bar to about 180 m/s near 5 bars, and remains approximately constant with depth thereafter. However, there is a question as to whether the winds measured from probe tracking are representative of the general wind field, or are considerably influenced by localized winds associated with the PES.

Young, Richard E.↗
DOE OSTI2024

Using Machine Learning to Predict Cloud Turbulent Entrainment–Mixing Processes

Different turbulent entrainment–mixing mechanisms between clouds and environment are essential to cloud–related processes; however, accurate representation of entrainment–mixing in weather/climate models still poses a challenge. This study exploits the use of machine learning (ML) to address this challenge. Four ML (Light Gradient Boosting Machine [LGB], eXtreme Gradient Boosting, Random Forest, and Support Vector Regression) are examined and compared. It is found that LGB performs best, and thus is selected to understand the impact of entrainment–mixing on microphysics using simulation data from Explicit Mixing Parcel Model. Compared with traditional parameterizations, the trained LGB provides more accurate microphysical properties (number concentration and cloud droplet spectral dispersion). The partial dependences of predicted microphysics on features exhibit a strong alignment with physical mechanisms and expectations, as determined by the interpreting method, thus overcoming the limitations of the “black box” scheme. The underlying mechanisms are that the smaller number concentration and larger spectral dispersion correspond to more inhomogeneous entrainment–mixing. Specifically, number concentration after entrainment–mixing is positively correlated with adiabatic number concentration and liquid water content affected by entrainment–mixing, and inversely correlated with adiabatic volume mean radius. Spectral dispersion after entrainment–mixing is negatively correlated with liquid water content affected by entrainment–mixing, turbulent dissipation rate and relative humidity of entrained air. Sensitivity analysis further suggests that number concentration is mainly determined by cloud microphysical properties whereas spectral dispersion is influenced by both cloud microphysical properties and environmental variables. The results indicate that the LGB scheme has the potential to enhance the representation of entrainment–mixing in weather/climate models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Models of the Cartwheel ring galaxy: Spokes and starbursts

Recent observations of this famous ring galaxy, including optical and near-infrared CCD surface photometry, and VLA radio continuum and 21 cm line mapping (Higdon 1992b, in prep.), have inspired a renewed modeling effort. Toomre's (1978, in The Large-scale Structure of the Universe, eds. Longair and Einasto) series of restricted three-body simulations demonstrated how the multiple rings could be produced in a nearly head-on galaxy collision. New models with a halo-dominated potential based on the 21 cm rotation curve are able to reproduce such details as the spacing between rings, ring widths, offset of the nucleus, and several kinematical features, thus providing strong support for the collisional theory. The new observations have shown there are little or no old stars in Cartwheel; it may consist almost entirely of gas and stars produced as a result of compression in the ring wave. To model this process Smooth Particle Hydrodynamics (SPH) simulations of the Cartwheel disk have been performed. Fixed gravitational potentials were used to represent the Cartwheel and a roughly 30 percent mass collision partner. The interaction dynamics was treated as in the usual restricted three-body approximation, and the effects of local self-gravity between disk particles were calculated. We are particularly interested in testing the theory that enhanced star formation in waves is the result of gravitational instability in the compressed region (see e.g. Kennicutt 1989, ApJ 344, 685). The gas surface density in a number of simulations was initialized to a value slightly below the threshold for local gravitational instability throughout most of the disk. The first ring wave produces relatively modest compressions (a factor of order a few), triggering instability in a narrow range of wavelengths. Self-gravity in the disk is calculated over a comparable range of scales. Simulations were run with isothermal, adiabatic, and adiabatic with radiative cooling characterized by a relatively short timescale. The isothermal approximation is good except in the vicinity of the strong second (inner) ring, and several snapshots from one case are shown in the figure below. Flocculent spiral segments are present before the collision, and these are compressed into dense knots in the ring wave. These knots are likely to be sites of vigorous star formation. In the strong rarefaction behind the outer ring most of the knots are radially stretched and sheared, giving rise to spoke-like features. A few dense knots are evidently very tightly bound, because they retain their coherence and are stretched relatively little through the rarefaction. This is in accord with evidence for continuing star formation in some spokes (Marcum, Appleton and Higdon 1992). The number and spacing of spokes is a direct function of the scale of the gravitational instability in the disk. Thus, the gravitational instability theory, together with the hypothesis that massive stars are only formed in dense knots of gas, can account for most of the distinct morphology of the Cartwheel.

Struck-Marcell, Curtis↗
DOE OSTI2023

A study of convective core overshooting as a function of stellar mass based on two-dimensional hydrodynamical simulations

ABSTRACT We perform two-dimensional (2D) numerical simulations of core convection for zero-age main-sequence stars covering a mass range from 3 to 20 M⊙. The simulations are performed with the fully compressible time-implicit code music. We study the efficiency of overshooting, which describes the ballistic process of convective flows crossing a convective boundary, as a function of stellar mass and luminosity. We also study the impact of artificially increasing the stellar luminosity for 3 M⊙ models. The simulations cover hundreds to thousands of convective turnover time-scales. Applying the framework of extreme plume events previously developed for convective envelopes, we derive overshooting lengths as a function of stellar masses. We find that the overshooting distance (dov) scales with the stellar luminosity (L) and the convective core radius (rconv). We derive a scaling law $d_{\rm ov} \propto L^{1/3} r_{\rm conv}^{1/2}$, which is implemented in a one-dimensional stellar evolution code and the resulting stellar models are compared to observations. The scaling predicts values for the overshooting distance that significantly increase with stellar mass, in qualitative agreement with observations. Quantitatively, however, the predicted values are underestimated for masses ≳10 M⊙. Our 2D simulations show the formation of a nearly adiabatic layer just above the Schwarzschild boundary of the convective core, as exhibited in recent three-dimensional simulations of convection. The most luminous models show a growth in size with time of the nearly adiabatic layer. This growth seems to slow down as the upper edge of the nearly adiabatic layer gets closer to the maximum overshooting length and as the simulation time exceeds the typical thermal diffusive time-scale in the overshooting layer.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

Five-Year Wilkinson Microwave Anisotropy Probe Observations: Data Processing, Sky Maps, and Basic Results

We present new full-sky temperature and polarization maps in five frequency bands from 23 to 94 GHz, based on data from the first five years of the Wilkinson Microwave Anisotropy Probe (WMAP) sky survey. The new maps are consistent with previous maps and are more sensitive. The five-year maps incorporate several improvements in data processing made possible by the additional years of data and by a more complete analysis of the instrument calibration and in-flight beam response. We present several new tests for systematic errors in the polarization data and conclude that W-band polarization data is not yet suitable for cosmological studies, but we suggest directions for further study. We do find that Ka-band data is suitable for use; in conjunction with the additional years of data, the addition of Ka band to the previously used Q- and V-band channels significantly reduces the uncertainty in the optical depth parameter, tau. Further scientific results from the five-year data analysis are presented in six companion papers and are summarized in Section 7 of this paper. With the five-year WMAP data, we detect no convincing deviations from the minimal six-parameter ACDM model: a flat universe dominated by a cosmological constant, with adiabatic and nearly scale-invariant Gaussian fluctuations. Using WMAP data combined with measurements of Type Ia supernovae and Baryon Acoustic Oscillations in the galaxy distribution, we find (68% CL uncertainties): OMEGA(sub b)h(sup 2) = 0.02267(sup +0.00058)(sub -0.00059), OMEGA(sub c)h(sup 2) = 0.1131 plus or minus 0.0034, OMEGA(sub logical and) = 0.726 plus or minus 0.015, ns = .960 plus or minus 0.013, tau = 0.84 plus or minus 0.016, and DELTA(sup 2)(sub R) = (22.445 plus or minus 0.096) x 10(exp -9) at k = 0.002 Mpc(exp -1). From these we derive sigma(sub 8) = 0.812 plus or minus 0.026, H(sub 0) = 70.5 plus or minus 1.3 kilometers per second Mpc(exp -1), OMEGA(sub b) = 0.0456 plus or minus 0.0015, OMEGA(sub c) = .228 plus or minus 0.013, OMEGA(sub m)h(sup 2) = 0.1358(sup +0.0037)(sub -0.0036), z reion = 10.9 plus or minus 1.4, and t(sub 0) = 13.72 plus or minus 0.12 Gyr. The new limit on the tensor-to-scalar ration is r less than 0.22 (95% CL), while the evidence for a running spectral index is insignificant, dn(sub s)/d ln k = -0.028 plus or minus 0.020 (68% CL). We obtain tight, simultaneous limits on the (constant) dark energy equation of state and the spatial curvature of the universe: -0.14 less than 1 + w less than 0.12 (95% CL) and -0.0179 less than OMEGA(sub k) less than 0.0081 (95% CL). The number of relativistic degrees of freedom, expressed in units of the effective number of neutrino species, is found to be N(sub eff) = 4.4 plus or minus 1.5 (69% CL), consistent with the standard value of 3.04. Models with N(sub eff) = 0 are disfavored at greater than 99% confidence. Finally, new limits on physically motivated primordial non-Gaussianity parameters are -9 less than f(sup local)(sub NL) less than 111 (95% CL) and -151 less than f(sup equal)(sub NL) less than 253 (95% CL) for the local and equilateral models, respectively.

Hinshaw, G.↗
NASA NTRS2013

NASA Tech Briefs, Februrary 2013

Topics covered include: Measurements of Ultra-Stable Oscillator (USO) Allan Deviations in Space; Gaseous Nitrogen Orifice Mass Flow Calculator; Validation of Proposed Metrics for Two-Body Abrasion Scratch Test Analysis Standards; Rover Low Gain Antenna Qualification for Deep Space Thermal Environments; Automated, Ultra-Sterile Solid Sample Handling and Analysis on a Chip; Measuring and Estimating Normalized Contrast in Infrared Flash Thermography; Spectrally and Radiometrically Stable, Wideband, Onboard Calibration Source; High-Reliability Waveguide Vacuum/Pressure Window; Methods of Fabricating Scintillators With Radioisotopes for Beta Battery Applications; Magnetic Shield for Adiabatic Demagnetization Refrigerators (ADR); CMOS-Compatible SOI MESFETS for Radiation-Hardened DC-to-DC Converters; Silicon Heat Pipe Array; Adaptive Phase Delay Generator; High-Temperature, Lightweight, Self-Healing Ceramic Composites for Aircraft Engine Applications; Treatment to Control Adhesion of Silicone-Based Elastomers; High-Temperature Adhesives for Thermally Stable Aero-Assist Technologies; Rockballer Sample Acquisition Tool; Rock Gripper for Sampling, Mobility, Anchoring, and Manipulation; Advanced Magnetic Materials Methods and Numerical Models for Fluidization in Microgravity and Hypogravity; Data Transfer for Multiple Sensor Networks Over a Broad Temperature Range; Using Combustion Synthesis to Reinforce Berms and Other Regolith Structures; Visible-Infrared Hyperspectral Image Projector; Three-Axis Attitude Estimation With a High-Bandwidth Angular Rate Sensor Change_Detection.m; AGATE: Adversarial Game Analysis for Tactical Evaluation; Ionospheric Simulation System for Satellite Observations and Global Assimilative; Modeling Experiments (ISOGAME); An Extensible, User- Modifiable Framework for Planning Activities; Mission Operations Center (MOC) - Precipitation Processing System (PPS) Interface Software System (MPISS); Automated 3D Damaged Cavity Model Builder for Lower Surface Acreage Tile on Orbiter; Mixed Linear/Square-Root Encoded Single-Slope Ramp Provides Low-Noise ADC with High Linearity for Focal Plane Arrays; RUSHMAPS: Real-Time Uploadable Spherical Harmonic Moment Analysis for Particle Spectrometers; Powered Descent Guidance with General Thrust-Pointing Constraints; X-Ray Detection and Processing Models for Spacecraft Navigation and Timing; and Extreme Ionizing-Radiation-Resistant Bacterium

Source record↗
DOE OSTI2023

Spin–vibronic coherence drives singlet–triplet conversion

Design-specific control over the transitions between excited electronic states with different spin multiplicities is of the utmost importance in molecular and materials chemistry. Previous studies have indicated that the combination of spin-orbit and vibronic effects, collectively termed the spin-vibronic effect, can accelerate quantum-mechanically forbidden transitions at non-adiabatic crossings. However, it has been difficult to identify precise experimental manifestations of the spin-vibronic mechanism. Here we present coherence spectroscopy experiments that reveal the interplay between the spin, electronic and vibrational degrees of freedom that drive efficient singlet-triplet conversion in four structurally related dinuclear Pt(II) metal-metal-to-ligand charge-transfer (MMLCT) complexes. Photoexcitation activates the formation of a Pt-Pt bond, launching a stretching vibrational wavepacket. The molecular-structure-dependent decoherence and recoherence dynamics of this wavepacket resolve the spin-vibronic mechanism. Further, we find that vectorial motion along the Pt-Pt stretching coordinates tunes the singlet and intermediate-state energy gap irreversibly towards the conical intersection and subsequently drives formation of the lowest stable triplet state in a ratcheting fashion. This work demonstrates the viability of using vibronic coherences as probes to clarify the interplay among spin, electronic and nuclear dynamics in spin-conversion processes, and this could inspire new modular designs to tailor the properties of excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera

Laser-induced adiabatic alignment and mixed-field orientation of 2,6-difluoroiodobenzene (C 6 H 3 F 2 I) molecules are probed by Coulomb explosion imaging following either near-infrared strong-field ionization or extreme-ultraviolet multi-photon inner-shell ionization using free-electron laser pulses. The resulting photoelectrons and fragment ions are captured by a double-sided velocity map imaging spectrometer and projected onto two position-sensitive detectors. The ion side of the spectrometer is equipped with a pixel imaging mass spectrometry camera, a time-stamping pixelated detector that can record the hit positions and arrival times of up to four ions per pixel per acquisition cycle. Thus, the time-of-flight trace and ion momentum distributions for all fragments can be recorded simultaneously. Finally, we show that we can obtain a high degree of one-and three-dimensional alignment and mixed-field orientation and compare the Coulomb explosion process induced at both wavelengths

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Stochastic acceleration of ions driven by Pc1 wave packets

The stochastic motion of protons and He{sup +} ions driven by Pc1 wave packets is studied in the context of resonant particle heating. Resonant ion cyclotron heating typically occurs when wave powers exceed 10{sup −4} nT{sup 2}/Hz. Gyroresonance breaks the first adiabatic invariant and energizes keV ions. Cherenkov resonances with the electrostatic component of wave packets can also accelerate ions. The main effect of this interaction is to accelerate thermal protons to the local Alfven speed. The dependencies of observable quantities on the wave power and plasma parameters are determined, and estimates for the heating extent and rate of particle heating in these wave-particle interactions are shown to be in reasonable agreement with known empirical data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

ELECTRON ACCELERATION IN CONTRACTING MAGNETIC ISLANDS DURING SOLAR FLARES

Electron acceleration in solar flares is well known to be efficient at generating energetic particles that produce the observed bremsstrahlung X-ray spectra. One mechanism proposed to explain the observations is electron acceleration within contracting magnetic islands formed by magnetic reconnection in the flare current sheet. In a previous study, a numerical magnetohydrodynamic simulation of an eruptive solar flare was analyzed to estimate the associated electron acceleration due to island contraction. That analysis used a simple analytical model for the island structure and assumed conservation of the adiabatic invariants of particle motion. In this paper, we perform the first-ever rigorous integration of the guiding-center orbits of electrons in a modeled flare. An initially isotropic distribution of particles is seeded in a contracting island from the simulated eruption, and the subsequent evolution of these particles is followed using guiding-center theory. We find that the distribution function becomes increasingly anisotropic over time as the electrons’ energy increases by up to a factor of five, in general agreement with the previous study. In addition, we show that the energized particles are concentrated on the Sunward side of the island, adjacent to the reconnection X-point in the flare current sheet. Furthermore, our analysis demonstrates that the electron energy gain is dominated by betatron acceleration in the compressed, strengthened magnetic field of the contracting island. Fermi acceleration by the shortened field lines of the island also contributes to the energy gain, but it is less effective than the betatron process.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Chondrule formation in the radiative accretional shock

The physical, mineralogical, and isotopic properties of chondrules strongly indicate that they were formed by the rapid melting and resolidification of preexisting solids composed of primitive material. The chondrule precursors were heated to temperatures of about 1800 K in short high-temperature events, followed by cooling with a rate of 10(exp 2)-10(exp 3) K/hr. A heat input of about 1500 J/g is required to heat chondrule precursors to such a temperature and melt them. Lightning discharges and flares in the solar nebula, and heating of the chondrule precursors by friction with gas decelerated in the accretional shock or in a shock (of unspecified origin) within the solar nebula, have been discussed as possible mechanisms for chondrule formation. One advantage of chondrule formation in large-scale shocks is that a lot of dust material can be processed. An accretional shock, which is produced by infalling gas of the presolar cloud when it collides with the solar nebula, belongs to this type of shock. In 1984 Wood considered the possibility of chondrule formation in the accretional shock by heating of chondrule precursors by gas drag. He concluded that the density in the accreting material is much lower than needed to melt silicates at the distance of the asteroid belt if the accreting matter had the cosmic ratio of dust to gas, and the mass of the solar nebula did not exceed 2 solar mass units. Melting of chondrule precursors is difficult because of their effective cooling by thermal radiation. Suppression of the radiative cooling of individual grains in dust swarms, which are opaque to thermal emission, was considered to be the only possible means of chondrule formation in solar nebula shocks. Previous models of solid grain melting in solar nebula shocks have neglected gas cooling behind the shock front, i.e., they considered adiabatic shocks. In this paper we show that large dust grains could be heated much stronger than was supposed by these authors, because of effects associated with the gas cooling.

Ruzmaikina, T. V.↗
DOE OSTI2018

A detailed reaction mechanism for oxidative coupling of methane over Mn/Na 2 WO 4 /SiO 2 catalyst for non-isothermal conditions

Direct production of ethylene from natural gas or other methane sources has proven to be challenging from catalytic, process design and economic perspectives, with no reports of a commercially viable process to date. Understanding of the underlying non-ideal homogeneous and heterogeneous reactions involved could lead to success, enabling utilization of vast natural gas resources as a replacement for petrochemicals. In this regards, an improved reaction mechanism and computational model, validated experimentally, for oxidative coupling of methane (OCM) over a Mn/Na 2 WO 4 /SiO 2 catalyst is developed, taking into account the non-isothermal behavior exhibited by the gas and surface reactions. The reaction mechanism involves detailed gas-phase and surface elementary steps to describe the OCM chemistry and employing a reduced model for computational efficiency. Our model uses laboratory-scale packed-bed reactor experiments for kinetic mechanism development. The modeling and simulation is particularly focused on a one-dimensional packed-bed reactor. The kinetic model is validated over a wide range of experimental conditions. The model-predicted results and their comparisons with the experimental data are presented wide temperature ranges and methane-to-oxygen feed ratios under adiabatic reactor conditions. The kinetic model is first of its kind in which non-isothermal OCM kinetic behavior is captured using detailed gas-phase and heterogeneous reaction kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗