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NASA NTRS2004

Evolutionary Models of Cold, Magnetized, Interstellar Clouds

We modeled the long-term and small-scale evolution of molecular clouds using direct 2D and 3D magnetohydrodynamic (MHD) simulations. This work followed up on previous research by our group under auspices of the ATP in which we studied the energetics of turbulent, magnetized clouds and their internal structure on intermediate scales. Our new work focused on both global and smallscale aspects of the evolution of turbulent, magnetized clouds, and in particular studied the response of turbulent proto-cloud material to passage through the Galactic spiral potential, and the dynamical collapse of turbulent, magnetized (supercritical) clouds into fragments to initiate the formation of a stellar cluster. Technical advances under this program include developing an adaptive-mesh MHD code as a successor to ZEUS (ATHENA) in order to follow cloud fragmentation, developing a shearing-sheet MHD code which includes self-gravity and externally-imposed gravity to follow the evolution of clouds in the Galactic potential, and developing radiative transfer models to evaluate the internal ionization of clumpy clouds exposed to external photoionizing UV and CR radiation. Gammie's work at UIUC focused on the radiative transfer aspects of this program.

Gammie, Charles F.↗
NASA NTRS1993

Theoretical research program to study chemical reactions in AOTV bow shock tubes

The main focus was the development, implementation, and calibration of methods for performing molecular electronic structure calculations to high accuracy. These various methods were then applied to a number of chemical reactions and species of interest to NASA, notably in the area of combustion chemistry. Among the development work undertaken was a collaborative effort to develop a program to efficiently predict molecular structures and vibrational frequencies using energy derivatives. Another major development effort involved the design of new atomic basis sets for use in chemical studies: these sets were considerably more accurate than those previously in use. Much effort was also devoted to calibrating methods for computing accurate molecular wave functions, including the first reliable calibrations for realistic molecules using full CI results. A wide variety of application calculations were undertaken. One area of interest was the spectroscopy and thermochemistry of small molecules, including establishing small molecule binding energies to an accuracy rivaling, or even on occasion surpassing, the experiment. Such binding energies are essential input to modeling chemical reaction processes, such as combustion. Studies of large molecules and processes important in both hydrogen and hydrocarbon combustion chemistry were also carried out. Finally, some effort was devoted to the structure and spectroscopy of small metal clusters, with applications to materials science problems.

Taylor, Peter R.↗
NASA NTRS1994

Anatomy of a Photodissociation Region: High angular resolution images of molecular emission in the Orion Bar

We present observations of the molecular component of the Orion Bar, a prototypical Photodissociation Region (PDR) illuminated by the Trapezium cluster. The high angular resolution (6 sec-10 sec) that we have achieved by combining single-dish and interferometric observations has allowed us to examine in detail the spatial and kinematic morphology of this region and to estimate the physical characteristics of the molecular gas it contains. Our observations indicate that this PDR can be essentially described as a homogeneously distributed slab of moderately dense material (approximately 5 x 10(exp 4)/cu cm), in which are embedded a small number of dense (greater than 10(exp 6)/cu cm) clumps. The latter play little or no role in determining the thickness and kinetic temperature structure of this PDR. This observational picture is largely supported by PDR model calculations for this region, which we describe in detail in this work. We also find our model predictions of the intensities of a variety of atomic and molecular lines to be in good general agreement with a number of previous observations.

Tauber, Jan A.↗
NASA NTRS1996

Infrared Observations of G0.18-0.04

The Galactic Center H(II) region, G0.18-0.04, the 'Sickle', is located where the nonthermal 'Arc' crosses the Galactic plane. The Sickle appears to be the ionized edge of a dense molecular cloud. The source of ionization has been ascribed to both the interaction of the cloud with the magnetic field of the Arc and to the hot stars in the adjacent cluster, AFGL 2004, also known as the 'Quintuplet Cluster'. This paper addresses the relative locations of the stars, the ionized and molecular gas, and the sources of gas excitation and dust heating. Using NASA's Kuiper Airborne Observatory, we have observed the far infrared forbidden lines of [S(III)] 18.7 and 33.5 micrometers, [Si(II)] 34.8 micrometers, [Ne(III)] 36.0 micrometers, [O(III)] 51.8 and 88.4 micrometers, [N(III)] 57.3 micrometers, [O(II)] 63.2 and 146 micrometers, [C(II)] 158 micrometers, and [N(II)] 205 micrometers and the adjacent continua at 11 positions around G0.18-0.04, including G0.15-0.05, the 'Pistol', in a beamsize of 40 - 60 arcsec. The electron density, the ionic abundances, and the ionization structure of the H(II) region are estimated from the doubly ionized line fluxes. The density and radiation field found in the photodissociation region (PDR) between the H(II) region and the molecular cloud are estimated from the [C(II)] and [O(I)] line fluxes and the far-infrared continuum. We compare the ionization structure and the PDR properties to shell models of H(II) regions with varying distances from their exciting stars. The agreement of observations and models indicates that the hot stars of AFGL 2004 are the likely source of ionization of the Sickle. Additional hot stars are necessary to ionize the more outlying positions. However, because of its low ionization and high PDR radiation field, the Pistol cannot be as close to AFGL 2004 as indicated by its close proximity on the sky. Instead, the Pistol is probably ionized by the luminous blue variable candidate, Pistol Source A. We estimated the extinction to the region from the distribution of the J, H, and K' magnitudes of the stars in the field that we measured from the Anglo-Australian telescope and from the IRAS LRS spectrum of AFGL 2004. The extinction is fairly uniform, with no enhancement from the molecular cloud. The strength of Brackett gamma, the 19-micrometer lines and continuum, and the IRAS 25-micrometer continuum are all consistent with the absence of a dense, foreground molecular cloud. We conclude that the H(II) region is on the near side of the dense cloud.

Simpson, Janet P.↗
NASA NTRS1988

Prospects for exploring the local galaxies through the study of their high-energy gamma-ray emission

In the near future, high-energy (E greater than 20 MeV) gamma-ray astronomy offers the promise of a new means of examining the closest galaxies. Three local galaxies, the SMCs, LMCs, and M31, should be visible to the high-energy gamma-ray telescope on the Gamma Ray Observatory and the first two should be seen by GAMMA-1. It is expected that the intensity and the structure of both of the Magellanic Clouds can be examined in sufficient detail to study the cosmic-ray density and its variation, and, thereby, to determine the relevant scale of coupling for the cosmic rays and diffuse matter. With the assumptions of adequate sources and reasonable magnetic field strengths, both of which should likely be satisfied, very specific predictions of the gamma-ray emission can be made separating the three current cosmic-ray containment concepts, namely that it is on the scale of one to a few kiloparsec mass clustering, the whole galaxy, or some much larger scale. Further, because of the markedly different distributions of molecular and atomic hydrogen in the galaxies and the differences between the galaxies, an independent measure of the normalization of the diffuse molecular hydrogen density is possible.

Ozel, Mehmet E.↗
NASA NTRS2003

Paramagnetic Attraction of Impurity-Helium Solids

Impurity-helium solids are formed when a mixture of impurity and helium gases enters a volume of superfluid helium. Typical choices of impurity gas are hydrogen deuteride, deuterium, nitrogen, neon and argon, or a mixture of these. These solids consist of individual impurity atoms and molecules as well as clusters of impurity atoms and molecules covered with layers of solidified helium. The clusters have an imperfect crystalline structure and diameters ranging up to 90 angstroms, depending somewhat on the choice of impurity. Immediately following formation the clusters aggregate into loosely connected porous solids that are submerged in and completely permeated by the liquid helium. Im-He solids are extremely effective at stabilizing high concentrations of free radicals, which can be introduced by applying a high power RF dis- charge to the impurity gas mixture just before it strikes the super fluid helium. Average concentrations of 10(exp 19) nitrogen atoms/cc and 5 x 10(exp 18) deuterium atoms/cc can be achieved this way. It shows a typical sample formed from a mixture of atomic and molecular hydrogen and deuterium. It shows typical sample formed from atomic and molecular nitrogen. Much of the stability of Im-He solids is attributed to their very large surface area to volume ratio and their permeation by super fluid helium. Heat resulting from a chance meeting and recombination of free radicals is quickly dissipated by the super fluid helium instead of thermally promoting the diffusion of other nearby free radicals.

Bernard, E. P.↗
NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗
NASA NTRS2011

A Laboratory and Theoretical Study of Silicon Hydroxide SiOH

The rotational spectrum of the triatomic free radical SiOH in its X 2A' ground electronic state has been observed in a supersonic molecular beam by Fourier transform microwave spectroscopy. The fundamental (10,1 yields 00,0) transition has been detected for normal SiOH and for three rare isotopic species: (30)SiOH, Si(18)OH, and SiOD. The same transition has also been observed in two of three excited vibrational states, v2 and v3, for the most abundant species. Precise spectroscopic constants, including those that describe the effective spin doubling and hydrogen hyperfine structure, have been derived for each isotopic species or vibrational state. To complement the laboratory work, theoretical calculations of the structure, dipole moment, and energies of the X 2A' and low-lying 1 2A'' states have also been undertaken at the coupled cluster level of theory. In agreement with theoretical predictions, we conclude from the hyperfine constants that SiOH is a best described as a pi-type radical, with the unpaired electron localized on a p orbital on the silicon atom. Assuming a bond angle of 118.5 deg, the Si-O bond length is 1.647(2) Angstroms and the O-H bond length is 0.969(4) Angstrom.

McCarthy, M. C.↗
NASA NTRS1986

C II forbidden-line 158 micron mapping in Sagittarius A Rotation curve and mass distribution in the galactic center

Based on data obtained with the NASA Kuiper Airborne Observatory 91.4 cm telescope, the 158-micron fine structure line emission of C(+) is mapped near the galactic center. The strongest emission comes from a 10-pc FWHM diameter disk centered on Sgr A West whose dominant motion is rotation. Extended C(+) emission is also found from the +50 km/s galactic center molecular cloud, and a second cloud at v(LSR) of about -35 km/s. The rotation curve and mass distribution within 10 pc of the galactic center are derived, and the C(+) profiles show a drop-off of rotation velocity between 2 and 10 pc. A mass model is suggested with 2-4 million solar masses in a central point mass, and a M/L ratio of the central stellar cluster of 0.5 solar masses/solar luminosities, suggesting a large abundance of giants and relatively recent star formation in the center.

Lugten, J. B.↗
NASA NTRS1996

Clusters of DNA induced by ionizing radiation: formation of short DNA fragments. I. Theoretical modeling

We have developed a general theoretical model for the interaction of ionizing radiation with chromatin. Chromatin is modeled as a 30-nm-diameter solenoidal fiber comprised of 20 turns of nucleosomes, 6 nucleosomes per turn. Charged-particle tracks are modeled by partitioning the energy deposition between primary track core, resulting from glancing collisions with 100 eV or less per event, and delta rays due to knock-on collisions involving energy transfers >100 eV. A Monte Carlo simulation incorporates damages due to the following molecular mechanisms: (1) ionization of water molecules leading to the formation of OH, H, eaq, etc.; (2) OH attack on sugar molecules leading to strand breaks: (3) OH attack on bases; (4) direct ionization of the sugar molecules leading to strand breaks; (5) direct ionization of the bases. Our calculations predict significant clustering of damage both locally, over regions up to 40 bp and over regions extending to several kilobase pairs. A characteristic feature of the regional damage predicted by our model is the production of short fragments of DNA associated with multiple nearby strand breaks. The shapes of the spectra of DNA fragment lengths depend on the symmetries or approximate symmetries of the chromatin structure. Such fragments have subsequently been detected experimentally and are reported in an accompanying paper (B. Rydberg, Radiat, Res. 145, 200-209, 1996) after exposure to both high- and low-LET radiation. The overall measured yields agree well quantitatively with the theoretical predictions. Our theoretical results predict the existence of a strong peak at about 85 bp, which represents the revolution period about the nucleosome. Other peaks at multiples of about 1,000 bp correspond to the periodicity of the particular solenoid model of chromatin used in these calculations. Theoretical results in combination with experimental data on fragmentation spectra may help determine the consensus or average structure of the chromatin fibers in mammalian DNA.

Non-NASA Center↗
NASA NTRS1999

ROSAT PSPC Observations of CL0016+16

NASA Grant NAG5-2156 has supported the analysis of several ROSAT observations, which have resulted in the publications. Contents include the following: 1. X-ray Observations of the Sunyaev-Zeldovich Decrement Clusters Abell 665 and CLOO16+16. 2. Complex Spatial Structures in Sunyaev-Zeldovich Decrement Clusters Abell 665 and CLOO16+16. 3. Discovery of Be/X-ray Stars in Two Supernova Remnants in the Small magellanic Cloud. 4. A New Transient Pulsar in the Small Magellanic Cloud with an Unusual X-ray Spectrum. 5. A New X-ray-Discovered Cluster of Galaxies Associated A,ith CLOO16+16. 6. A new X-ray-Discovered Cluster of Galaxies Associated with C10016+16. 7. The Distance to CLOO16+16 and the Hubble Constant. 8. HST Observations of Oxygen-rich Supernova Remnants in the Magellanic Clouds. I. Narrow-band Imaging of N132D in the LMC. 9. The Expansion of the X-ray Remnant of Tycho's Supernova (SN1572). 10. Supernova Remnants Associated with Molecular Clouds in the Large Magellanic Cloud. 11. A Measurement of the Hubble Constant from the X-ray Properties and the Sunyaev-Zeldovich Effect of CLOO16+16.

Hughes, John P.↗
NASA NTRS1985

X-raying the dynamics of globular clusters

Major investigations of globular cluster content, internal dynamical structure, and long-term cluster evolution stimulated by X-ray observations are reviewed. The large-scale structure and motions of globulars as revealed by the recently discovered diffuse X-ray emission which may arise from their motion through the interstellar medium of the Galaxy are discussed, and the results of surveys for point sources in globulars are reviewed. The derived luminosity function for these sources out to 10 core radii suggest they are compact binaries containing either degenerate dwarf or neutron star remnants and were formed by tidal capture within the cluster cores. The possibility is considered that the formation and existence of compact binary X-ray sources contributes to the rapid demise of clusters by first heating the cores and causing the clusters to expand, after which they can be more easily disrupted by tidal forces and giant molecular clouds in the Galaxy.

Grindlay, J. E.↗
NASA NTRS2001

NATO Advanced Study Institute on Spectroscopy

This booklet presents an account of the course 'Spectroscopy of Systems with Spatially Confined Structures' held in Erice-Sicily, Italy, from June 15 to June 30, 2001. This meeting was organized by the International School of Atomic and Molecular Spectroscopy of the 'Ettore Majorana' Centre for Scientific Culture. The purpose of this course was to present and discuss nanometer-scale physics, a rapidly progressing field. The top-down approach of semiconductor technology will soon meet the scales of the bottom-up approaches of supramolecular chemistry and of spatially localized excitations in ionic crystals. This course dealt with the fabrication, measurement and understanding of the relevant structures and brought together the scientific communities responsible for these development. The advances in this area of physics have already let to applications in optoelectronics and will likely lead to many more. The subjects of the course included spatially resolved structures such as quantum wells, quantum wires and quantum dots, single atoms and molecules, clusters, fractal systems, and the development of related techniques like near-field spectroscopy and confocal microscopy to study such systems.

DiBartolo, Baldassare↗
NASA NTRS2015

Interphase Chromosome Conformation and Chromatin-Chromatin Interactions in Human Epithelial Cells Cultured Under Different Gravity Conditions

Microgravity has been shown to alter global gene expression patterns and protein levels both in cultured cells and animal models. It has been suggested that the packaging of chromatin fibers in the interphase nucleus is closely related to genome function, and the changes in transcriptional activity are tightly correlated with changes in chromatin folding. This study explores the changes of chromatin conformation and chromatin-chromatin interactions in the simulated microgravity environment, and investigates their correlation to the expression of genes located at different regions of the chromosome. To investigate the folding of chromatin in interphase under various culture conditions, human epithelial cells, fibroblasts, and lymphocytes were fixed in the G1 phase. Interphase chromosomes were hybridized with a multicolor banding in situ hybridization (mBAND) probe for chromosome 3 which distinguishes six regions of the chromosome as separate colors. After images were captured with a laser scanning confocal microscope, the 3-dimensional structure of interphase chromosome 3 was reconstructed at multi-mega base pair scale. In order to determine the effects of microgravity on chromosome conformation and orientation, measures such as distance between homologous pairs, relative orientation of chromosome arms about a shared midpoint, and orientation of arms within individual chromosomes were all considered as potentially impacted by simulated microgravity conditions. The studies revealed non-random folding of chromatin in interphase, and suggested an association of interphase chromatin folding with radiation-induced chromosome aberration hotspots. Interestingly, the distributions of genes with expression changes over chromosome 3 in cells cultured under microgravity environment are apparently clustered on specific loci and chromosomes. This data provides important insights into how mammalian cells respond to microgravity at molecular level.

International Space Station↗
NASA NTRSDate not supplied

Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.

Quantum Computing↗
NASA NTRS2024

JWST Mid-Infrared Spectroscopy Resolves Gas, Dust, and Ice in Young Stellar Objects in the Large Magellanic Cloud

In this work, we present spectra of 11 young stellar objects (YSOs) taken with the Mid-Infrared Instrument (MIRI) / Medium Resolution Spectroscopy (MRS) instrument onboard the James Webb Space Telescope (JWST). The YSOs are located in the N79 region of the Large Magellanic Cloud (LMC), an active star forming region with hundreds of Spitzer - and Herschel-identified YSOs and host to super star cluster (SSC) candidate H72.97-69.39. The three giant molecular clouds (GMCs) in N79 (East, West, and South) have varying star formation rates and stellar populations. MRS follow-up observations of four Spitzer -identified YSOs in N79 East, West, and South reveal that what seemed to be a single, massive YSO is actually a cluster of YSOs. We discuss the emission and absorption lines of six YSOs which have complete or almost-complete spectral coverage from 4.9 – 27.9 µm. YSO Y3, located in N79 East, is the youngest source in this study and likely to be less than 10,000 years old inferred from the prominent CH 4 , NH 3 , CH 3 OH, CH 3 OCHO, and CO 2 ice absorption features. The most luminous source is the central ionizing YSO of SSC H72.97-69.39, Y4, which has dozens of fine-structure and H 2 emission lines. Unlike the other YSOs in this work, Y4 has no polyaromatic hydrocarbon (PAH) emission lines due to the intense ionizing radiation destroying these large carbon chain molecules. The mass accretion rate based on H I (7-6) line luminosity of YSOs Y1, Y2, Y4, and Y9 range between 1.22 × 10 −4 – 1.89 × 10 −2 M ⊙ yr −1 For the first time in the mid-infrared, we are able to resolve individual high-mass protostars forming in small clusters in an extra-galactic environment like the LMC.

Omnarayni Nayak↗
NASA NTRSDate not supplied

JWST Photometry and Spectra Reveal Dust and Ice in Super Star Cluster Located in N79

Super star clusters (SSCs) are the most extreme mode of star formation; however they are rare in the local universe. With the serendipitous discovery of SSC candidate H72.97-69.39 in the N79 Region of the Large Magellanic Cloud, we have a unique opportunity to study the early phases of an SSC formation. H72.97-69.39 has an uncertain luminosity with a lower limit of 1,500,000 L⊙, based on spectral energy distribution fit, with a potential to reach the luminosity of the R136 SSC in 30 Doradus (10,000,000 L⊙). We will present James Webb Space Telescope (JWST) near- and mid-infrared (NIRCam and MIRI) observations of H72.97-69.39, including mid-infrared spectra of six young stellar objects taken with the MIRI instrument. The emission and absorption lines seen in the high-resolution spectra include fine-structure, molecular hydrogen, polyaromatic hydrocarbon, and ice features. Hydrogen recombination lines indicate these protostars have accretion rates as high as 0.02 M⊙ per year. Photometry is accomplished using the software package StarbugII, which was developed for JWST imaging of crowded fields and complex backgrounds. Near- and mid-infrared photometry from JWST reveal over 100 young stellar objects within a 30-pc x 40 pc (120” x 160”) region with spectral energy distribution fits indicating the masses of these objects areas low as 0.5 M⊙ and as high as 40 M⊙. We use color magnitude diagrams to separate the young stellar objects from the red giant branch and asymptotic giant branch stellar populations. We compare our JWST observations to ALMA, HST, and Chandra observations to present a clearer picture of how star formation takes place within an SSC.

Isha Nayak↗
NASA NTRS2013

A Binary-Encounter-Bethe Approach to Simulate DNA Damage by the Direct Effect

The DNA damage is of crucial importance in the understanding of the effects of ionizing radiation. The main mechanisms of DNA damage are by the direct effect of radiation (e.g. direct ionization) and by indirect effect (e.g. damage by.OH radicals created by the radiolysis of water). Despite years of research in this area, many questions on the formation of DNA damage remains. To refine existing DNA damage models, an approach based on the Binary‐Encounter‐Bethe (BEB) model was developed[1]. This model calculates differential cross sections for ionization of the molecular orbitals of the DNA bases, sugars and phosphates using the electron binding energy, the mean kinetic energy and the occupancy number of the orbital. This cross section has an analytic form which is quite convenient to use and allows the sampling of the energy loss occurring during an ionization event. To simulate the radiation track structure, the code RITRACKS developed at the NASA Johnson Space Center is used[2]. This code calculates all the energy deposition events and the formation of the radiolytic species by the ion and the secondary electrons as well. We have also developed a technique to use the integrated BEB cross section for the bases, sugar and phosphates in the radiation transport code RITRACKS. These techniques should allow the simulation of DNA damage by ionizing radiation, and understanding of the formation of double‐strand breaks caused by clustered damage in different conditions.

Plante, Ianik↗