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DOE OSTI2025

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Ultrafast disruptive probing: Simultaneously keeping track of tens of reaction pathways

Ultrafast science depends on different implementations of the well-known pump–probe method. Here, we provide a formal description of ultrafast disruptive probing, a method in which the probe pulse disrupts a transient species that may be a metastable ion or a transient state of matter. Disruptive probing has the advantage of allowing for simultaneous tracking of the yield of tens of different processes. Our presentation includes a numerical model and experimental data on multiple products resulting from the strong-field ionization of two different molecules, partially deuterated methanol and norbornene. The correlated enhancement and depletion signals between all the different fragmentation channels offer comprehensive information on photochemical reaction pathways. In combination with ion imaging and/or coincidence momentum imaging or as complementary to atom-specific probing or ultrafast diffraction methods, disruptive probing is a particularly powerful tool for the study of strong-field laser–matter interactions.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Reaction nanoscopy of ion emission from sub-wavelength propanediol droplets

Abstract Droplets provide unique opportunities for the investigation of laser-induced surface chemistry. Chemical reactions on the surface of charged droplets are ubiquitous in nature and can provide critical insight into more efficient processes for industrial chemical production. Here, we demonstrate the application of the reaction nanoscopy technique to strong-field ionized nanodroplets of propanediol (PDO). The technique’s sensitivity to the near-field around the droplet allows for the in-situ characterization of the average droplet size and charge. The use of ultrashort laser pulses enables control of the amount of surface charge by the laser intensity. Moreover, we demonstrate the surface chemical sensitivity of reaction nanoscopy by comparing droplets of the isomers 1,2-PDO and 1,3-PDO in their ion emission and fragmentation channels. Referencing the ion yields to gas-phase data, we find an enhanced production of methyl cations from droplets of the 1,2-PDO isomer. Density functional theory simulations support that this enhancement is due to the alignment of 1,2-PDO molecules on the surface. The results pave the way towards spatio-temporal observations of charge dynamics and surface reactions on droplets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

Bridgman crystal growth

The objective of this theoretical research effort was to improve the understanding of the growth of Pb(x)Sn(1-x)Te and especially how crystal quality could be improved utilizing the microgravity environment of space. All theoretical growths are done using the vertical Bridgman method. It is believed that improved single crystal yields can be achieved by systematically identifying and studying system parameters both theoretically and experimentally. A computational model was developed to study and eventually optimize the growth process. The model is primarily concerned with the prediction of the thermal field, although mass transfer in the melt and the state of stress in the crystal were of considerable interest. The evolution is presented of the computer simulation and some of the important results obtained. Diffusion controlled growth was first studied since it represented a relatively simple, but nontheless realistic situation. In fact, results from this analysis prompted a study of the triple junction region where the melt, crystal, and ampoule wall meet. Since microgravity applications were sought because of the low level of fluid movement, the effect of gravitational field strength on the thermal and concentration field was also of interest. A study of the strength of coriolis acceleration on the growth process during space flight was deemed necessary since it would surely produce asymmetries in the flow field if strong enough. Finally, thermosolutal convection in a steady microgravity field for thermally stable conditions and both stable and unstable solutal conditions was simulated.

Carlson, Frederick↗

NASA NTRS1995

The Center-TRACON Automation System: Simulation and field testing

A new concept for air traffic management in the terminal area, implemented as the Center-TRACON Automation System, has been under development at NASA Ames in a cooperative program with the FAA since 1991. The development has been strongly influenced by concurrent simulation and field site evaluations. The role of simulation and field activities in the development process will be discussed. Results of recent simulation and field tests will be presented.

Denery, Dallas G.↗

NASA NTRS1997

Neutral-Line Magnetic Shear and Enhanced Coronal Heating in Solar Active Regions

By examining the magnetic structure at sites in the bright coronal interiors of active regions that are not flaring but exhibit persistent strong coronal heating, we establish some new characteristics of the magnetic origins of this heating. We have examined the magnetic structure of these sites in five active regions, each of which was well observed by both the Yohkoh SXT and the Marshall Space Flight Center Vector Magnetograph and showed strong shear in its magnetic field along part of at least one neutral line (polarity inversion). Thus, we can assess whether this form of nonpotential field structure in active regions is a characteristic of the enhanced coronal heating and vice versa. From 27 orbits' worth of Yohkoh SXT images of the five active regions, we have obtained a sample of 94 persistently bright coronal features (bright in all images from a given orbit), 40 long (greater than or approximately equals 20,000 km) neutral-line segments having strong magnetic shear throughout (shear angle greater than 45 deg), and 39 long neutral-line segments having weak magnetic shear throughout (shear angle less than 45 deg). From this sample, we find that: (1) all of our persistently bright coronal features are rooted in magnetic fields that are stronger than 150 G; (2) nearly all (95%) of these enhanced coronal features are rooted near neutral lines (closer than 10,000 km); (3) a great majority (80%) of the bright features are rooted near strong-shear portions of neutral lines; (4) a great majority (85%) of long strong-shear segments of neutral lines have persistently bright coronal features rooted near them; (5) a large minority (40%) of long weak-shear segments of neutral lines have persistently bright coronal features rooted near them; and (6) the brightness of a persistently bright Coronal feature often changes greatly over a few hours. From these results, we conclude that most persistent enhanced heating of coronal loops in active regions: (1) requires the presence of a polarity inversion in the magnetic field near at least one of the loop footpoints; (2) is greatly aided by the presence of strong shear in the core magnetic field along that neutral line; and (3) is controlled by some variable process that acts in this magnetic environment. We infer that this variable process is low-lying reconnection accompanying flux cancellation.

Falconer, D. A.↗

NASA NTRS2001

Evolution of the Large Scale Circulation, Cloud Structure and Regional Water Cycle Associated with the South China Sea Monsoon During May-June, 1998

In this paper, changes in the large-scale circulation, cloud structures and regional water cycle associated with the evolution of the South China Sea (SCS) monsoon in May-June 1998 were investigated using data from the Tropical Rainfall Measuring Mission (TRMM) and field data from the South China Sea Monsoon Experiment (SCSMEX). Results showed that both tropical and extratropical processes strongly influenced the onset and evolution of the SCS monsoon. Prior to the onset of the SCS monsoon, enhanced convective activities associated with the Madden and Julian Oscillation were detected over the Indian Ocean, and the SCS was under the influence of the West Pacific Anticyclone (WPA) with prevailing low level easterlies and suppressed convection. Establishment of low-level westerlies across Indo-China, following the development of a Bay of Bengal depression played an important role in building up convective available potential energy over the SCS. The onset of SCS monsoon appeared to be triggered by the equatorward penetration of extratropical frontal system, which was established over the coastal region of southern China and Taiwan in early May. Convective activities over the SCS were found to vary inversely with those over the Yangtze River Valley (YRV). Analysis of TRMM microwave and precipitation radar data revealed that during the onset phase, convection over the northern SCS consisted of squall-type rain cell embedded in meso-scale complexes similar to extratropical systems. The radar Z-factor intensity indicated that SCS clouds possessed a bimodal distribution, with a pronounced signal (less than 30dBz) at a height of 2-3 km, and another one (less than 25 dBz) at the 8-10 km level, separated by a well-defined melting level indicated by a bright band at around 5-km level. The stratiform-to-convective cloud ratio was approximately 1:1 in the pre-onset phase, but increased to 5:1 in the active phase. Regional water budget calculations indicated that during the active phase, the SCS was a strong sink (E-P much less than 0) of atmospheric moisture, with the primary source of moisture coming from regions further west over Indo-China and the eastern Indian Ocean. Before onset and during the break, the SCS was a moisture source (E-P greater than ) to the overlying atmosphere. In particular, the SCS provided the bulk of moisture to the torrential rain over the YRV in mid-June 1998.

Lau, William K.-M.↗

NASA NTRS2003

Analysis of Atmospheric Mesoscale Models for Entry, Descent and Landing

Each Mars Exploration Rover (MER) is sensitive to the martian winds encountered near the surface during the Entry, Descent and Landing (EDL) process. These winds are strongly influenced by local (mesoscale) conditions. In the absence of suitable wind observations, wind fields predicted by martian mesoscale atmospheric models have been analyzed to guide landing site selection. Two different models were used, the MRAMS model and the Mars MM5 model. In order to encompass both models and render their results useful to the EDL engineering team, a series of statistical techniques were applied to the model results. These analyses cover the high priority landing sites during the expected landing times (1200 to 1500 local time). The number of sites studied is limited by the computational and analysis cost of the mesoscale models.

D M Kass↗

NASA NTRS2010

Development, Capabilities, and Impact on Wind Analyses of the Hurricane Imaging Radiometer (HIRAD)

The Hurricane Imaging Radiometer (HIRAD) is a new airborne microwave remote sensor for hurricane observations that is currently under development by NASA Marshall Space Flight Center in partnership with the NOAA Atlantic Oceanographic and Meteorological Laboratory/Hurricane Research Division, the University of Central Florida, the University of Michigan, and the University of Alabama in Huntsville. The instrument is being test flown in January and is expected to participate in the tropical cyclone experiment GRIP (Genesis and Rapid Intensification Processes) in the 2010 season. HIRAD is being designed to study the wind field in some detail within strong hurricanes and to enhance the real-time airborne ocean surface winds observation capabilities of NOAA and USAF Weather Squadron hurricane hunter aircraft currently using the operational Stepped Frequency Microwave Radiometer (SFMR). Unlike SFMR, which measures wind speed and rain rate along the ground track at a single point directly beneath the aircraft, HIRAD will provide images of the surface wind and rain field over a wide swath (approximately 3 x the aircraft altitude) with approximately 2 km resolution. This paper describes the HIRAD instrument and the physical basis for its operations, including chamber test data from the instrument. The potential value of future HIRAD observations will be illustrated with a summary of Observing System Simulation Experiments (OSSEs) in which measurements from the new instrument as well as those from existing instruments (air, surface, and space-based) are simulated from the output of a detailed numerical model, and those results are used to construct simulated H*Wind analyses. Evaluations will be presented on the impact on H*Wind analyses of using the HIRAD instrument observations to replace those of the SFMR instrument, and also on the impact of a future satellite-based HIRAD in comparison to instruments with more limited capabilities for observing strong winds through heavy rain. Potential impact on numerical prediction of hurricane intensity will also be discussed.

Miller, T.↗

NASA NTRS2010

Development, Capabilities, and Impact on Wind Analyses of the Hurricane Imaging Radiometer (HIRAD)

Miller, T.↗

DOE OSTI2023

Plasmon mediated coherent population oscillations in molecular aggregates

The strong coherent coupling of quantum emitters to vacuum fluctuations of the light field offers opportunities for manipulating the optical and transport properties of nanomaterials, with potential applications ranging from ultrasensitive all-optical switching to creating polariton condensates. Often, ubiquitous decoherence processes at ambient conditions limit these couplings to such short time scales that the quantum dynamics of the interacting system remains elusive. Prominent examples are strongly coupled exciton-plasmon systems, which, so far, have mostly been investigated by linear optical spectroscopy. Here, we use ultrafast two-dimensional electronic spectroscopy to probe the quantum dynamics of J-aggregate excitons collectively coupled to the spatially structured plasmonic fields of a gold nanoslit array. We observe rich coherent Rabi oscillation dynamics reflecting a plasmon-driven coherent exciton population transfer over mesoscopic distances at room temperature. This opens up new opportunities to manipulate the coherent transport of matter excitations by coupling to vacuum fields.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1982

Physical processes in gamma-ray bursts

Physical processes occurring in gamma-ray bursts are discussed, with special attention to the event of March 5, 1979 in the Large Magellanic Cloud. The source of that event's extraordinary intense line and continuum radiation has been explained as a pair plasma confined in a strong magnetic field, as in a neutron star magnetosphere, and some consequences of that model are studied. The magnetic field (approximately 10 to the 13th gauss) affects both plasma physical processes and annihilation, so that accurate measurements of the annihilation line shape may lead to quantitative field determinations. A simple model for gamma-gamma pair production and annihilation is calculated, implying that this process will not prevent escape of intense gamma-ray fluxes. Finally, energetic considerations suggest that the magnetospheric energy may be regenerated from internal sources, either during or between bursts.

Katz, J. I.↗

DOE OSTI2025

Effects of Landau quantization on neutrino emission and absorption

Some neutron stars known as magnetars possess very strong magnetic fields, with surface fields as large as 10 15 G and internal fields that are possibly stronger. Recent observations of the radio pulsar GLEAM-X J1627 suggest it may have a surface field as strong as 10 16 G. In the presence of a strong magnetic field, Leinson and Perez showed and Baiko and Yakovlev confirmed that the energy levels of electrons and protons are quantized and the direct Urca process allows neutron stars to cool rapidly, even at low density. For the case of magnetic fields 𝐵 ≳ 10 16 G, we find features in the emissivity due to energy quantization that are not captured by the frequently employed quasiclassical approximation where energy levels are treated as nearly continuous. Resonances can result in amplification of the neutrino emissivity at specific densities compared to a calculation that neglects quantization, particularly at low temperature. These effects are not important for the thermal evolution of an entire neutron star, but may be relevant for phenomena that depend on behavior at specific densities. Here, we present a fully relativistic calculation of the direct Urca rate in a strong magnetic field using the standard V-A weak Lagrangian incorporating mean field nuclear effects and discuss approaches to the numerical challenge the modified wave functions present and a new semianalytic approximation. These tools are also applicable to calculating neutrino opacities in strong magnetic fields in the ejecta of binary neutron star mergers. We calculate the opacities for neutrinos capturing on free nucleons at subsaturation densities and temperatures exceeding an MeV. We find an enhancement to capture processes of the lowest energy neutrinos by an order of magnitude or more due to suppression of electron Pauli blocking in the case of capture on neutrons, and from the effect of the nucleon magnetic moments in the case of capture on protons.

astrophysical electromagnetic fields↗

NASA NTRS1993

Two searches for primeval galaxies

A number of active galaxies are now known at very large redshifts, some of them even have properties suggestive of galaxies in the process of formation. They commonly show strong Ly-alpha emission, at least some of which appears to be ionized by young stars. Inferred star formation rates are in the range approximately = 100-500 solar mass/yr. An important question is: are there radio-quiet, field counterparts of these systems at comparable redshifts? Whereas, we are probably already observing some evolutionary and formative processes of distant radio galaxies, the ultimate goal is to observe normal galaxies at the epoch when most of their stars form. We have, thus, started a search for emission-line objects at large redshifts, ostensibly young and forming galaxies. Our method is to search for strong line emission (hopefully Ly alpha) employing two techniques: a direct, narrow-band imaging search, using a Fabry-Perot interferometer; and a serendipitous long-slit spectroscopic search.

Thompson, D.↗

NASA NTRS1975

Cosmological considerations regarding Uranus

The cosmogony of Uranus is discussed within the context of a picture in which solid condensed materials accumulate to form a large body, which then acquires significant amounts of gas from the primitive solar nebula. Of prime cosmogonical importance is the tilt of the equatorial plane of the planet and of the plane of the satellite orbits by 98 deg with respect to the plane of the planetary orbit. The tilt of the planet can easily occur as a result of a major collision during the formation process; it seems most likely that the tilt of the satellite orbits requires that they were formed from a gaseous disk rotating about the planet after the tilt of the planetary rotational axis had occurred. Possible methods for tilting this gaseous disk are discussed. A strong early magnetic field may have helped in this and may have played an essential role in slowing down the spin of the planet to the present observed value. These processes may have produced significant compositional differences between the satellites of Uranus and those of Jupiter and Saturn.

Cameron, A. G. W.↗

NASA NTRS1994

Thermonuclear runaways in nova outbursts. 2: Effect of strong, instantaneous, local fluctuations

In an attempt to understand the manner in which nova outbursts are initiated on the surface of a white dwarf, we investigate the effects fluctuations have on the evolution of a thermonuclear runaway. Fluctuations in temperature density, or the composition of material in the burning shell may arise due to the chaotic flow field generated by convection when it occurs, or by the accretion process itself. With the aid of two-dimensional reactive flow calculations, we consider cases where a strong fluctutation in temperature arises during the early, quiescent accretion phase or during the later, more dynamic, explosion phase. In all cases we find that an instantaneous, local temperature fluctuation causes the affected material to become Rayleigh-Taylor unstable. The rapid rise and subsequent expansion of matter immediately cools the hot blob, which prevents the lateral propagation of burning. This suggests that local temperature fluctuations do not play a significant role in directly initiating the runaway, especially during the early stages. However, they may provide an efficient mechanism of mixing core material into the envelope (thereby pre-enriching the fuel for subsequent episodes of explosive hydrogen burning) and of mixing substantial amounts of the radioactive nucleus N-13 into the surface layers, making novae potential gamma-ray sources. This suggests that it is the global not the local, evolution of the core-envelope interface to high temperatures which dominates the development of the runaway. We also present a possible new scenario for the initiation of nova outbursts based on our results.

Shankar, Anurag↗

NASA NTRS1982

Holes in the nightside ionosphere of Venus

Measurements of electron density and temperature by the Pioneer Venus orbiter electron temperature probe have been employed to examine the characteristics and morphology of ionospheric holes in the antisolar ionosphere of Venus. The holes apparently exist as north-south pairs which penetrate the ionosphere vertically down to altitudes as low as 160 km. Magnetic field measurements show that the holes are permeated by strong radial fields whose pressure is sufficient to balance the plasma pressure of the surrounding ionosphere. The electron temperature in the holes is substantially cooler than the surrounding ionosphere, except in the lowest density regions of the holes where the temperatures greatly exceed the ionosphere temperature. The low temperatures and the low densities of the holes are consistent with the strong radial magnetic fields which inhibit horizontal transport of plasma and thermal energy from the surrounding ionosphere. Plasma depletion processes associated with magnetotail electric fields may be important in the formation of the holes.

Brace, L. H.↗

NASA NTRS1999

Investigation of a Frequency Spectrum of Discharges Generated by a Charged Aerosol Cloud

Charged aerosol clouds allow to create strong electric fields which generate discharges. A character of appearance and development of the discharges is similar to thundercloud processes. That is why the charged aerosol clouds are used for experiments on studying of discharges in air. Experimental data on electromagnetic fields investigation produced by discharges between charged cloud and ground are considered.

Christian, H. J.↗