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All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Complexity for Survival of Living Systems

A logical connection between the survivability of living systems and the complexity of their behavior (equivalently, mental complexity) has been established. This connection is an important intermediate result of continuing research on mathematical models that could constitute a unified representation of the evolution of both living and non-living systems. Earlier results of this research were reported in several prior NASA Tech Briefs articles, the two most relevant being Characteristics of Dynamics of Intelligent Systems (NPO- 21037), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48; and Self-Supervised Dynamical Systems (NPO- 30634) NASA Tech Briefs, Vol. 27, No. 3 (March 2003), page 72. As used here, living systems is synonymous with active systems and intelligent systems. The quoted terms can signify artificial agents (e.g., suitably programmed computers) or natural biological systems ranging from single-cell organisms at one extreme to the whole of human society at the other extreme. One of the requirements that must be satisfied in mathematical modeling of living systems is reconciliation of evolution of life with the second law of thermodynamics. In the approach followed in this research, this reconciliation is effected by means of a model, inspired partly by quantum mechanics, in which the quantum potential is replaced with an information potential. The model captures the most fundamental property of life - the ability to evolve from disorder to order without any external interference. The model incorporates the equations of classical dynamics, including Newton s equations of motion and equations for random components caused by uncertainties in initial conditions and by Langevin forces. The equations of classical dynamics are coupled with corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces that are gradients of the information potential, which, in turn, is a function of the probability densities. The probability densities are associated with mental images both self-image and nonself images (images of external objects that can include other agents). The evolution of the probability densities represents mental dynamics. Then the interaction between the physical and metal aspects of behavior is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. The interaction of a system with its self and nonself images affords unlimited capacity for increase of complexity. There is a biological basis for this model of mental dynamics in the discovery of mirror neurons that learn by imitation. The levels of complexity attained by use of this model match those observed in living systems. To establish a mechanism for increasing the complexity of dynamics of an active system, the model enables exploitation of a chain of reflections exemplified by questions of the form, "What do you think that I think that you think...?" Mathematically, each level of reflection is represented in the form of an attractor performing the corresponding level of abstraction with more details removed from higher levels. The model can be used to describe the behaviors, not only of biological systems, but also of ecological, social, and economics ones.

Zak, Michail↗
DOE OSTI2012

Gamow-Teller transitions from {sup 56}Ni

A new technique to measure (p,n) charge-exchange reactions in inverse kinematics at intermediate energies on unstable isotopes was successfully developed and used to study the {sup 56}Ni(p,n) reaction at 110 MeV/u. Gamow-Teller transition strengths from {sup 56}Ni to {sup 56}Cu were obtained and compared with shell-model predictions in the pf-shell using the KB3G and GXPF1A interactions. The calculations with the GXPF1A interaction reproduce the experimental GT strength distribution much better than the calculations that employed the KB3G interaction, indicating deficiencies in the spin-orbit and proton-neutron residual potentials for the latter. The results are important for improving the description of electron-capture rates on nuclei in the iron region, which are important for modeling the late evolution of core-collapse and thermonuclear supernovae.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Pressure solution creep of random packs of spheres

Abstract We performed numerical calculations of compaction in aggregates of spherical grains, using Lehner and Leroy's (2004, hereinafter LL) constitutive model of pressure solution at grain contacts. That model is founded on a local definition of the thermodynamic driving force and leads to a fully coupled formulation of elastic deformation, dissolution, and diffusive transport along the grain boundaries. The initial geometry of the aggregate was generated by random packing of spheres with a small standard deviation of the diameters. During the simulations, isostatic loading was applied. The elastic displacements at the contacts were calculated according to Digby's (1981) nonlinear contact force model, and deformation by dissolution was evaluated using the LL formulation. The aggregate strain and porosity were tracked as a function of time for fixed temperature, applied effective pressure, and grain size. We also monitored values of the average and standard deviation of total load at each contact, the coordination number for packing, and the statistics of the contact dimensions. Because the simulations explicitly exclude processes such as fracturing, plastic flow, and transport owing to surface curvature, they can be used to test the influence of relative changes in the kinetics of dissolution and diffusion processes caused by contact growth and packing rearrangements. We found that the simulated strain data could be empirically fitted by two successive power laws of the form, ε x ∝ t ξ , where ξ was equal to 1 at very early times, but dropped to as low as 0.3 at longer times. The apparent sensitivity of strain rate to stress found in the simulations was much lower than predicted from constitutive laws that assume a single dominant process driven by average macroscopic loads. Likewise, the apparent activation enthalpy obtained from the simulated data was intermediate between that assumed for dissolution and diffusion, and, further, tended to decrease with time. These results are similar to the experimental observations of Visser et al.'s (2012), who used an aggregate geometry and physical conditions closely resembling the present numerical simulations.

Bernabé, Y.↗
DOE OSTI2020

Evolution of lithium ordering with (de)-lithiation in β-LiVOPO 4 : insights through solid-state NMR and first principles DFT calculations

The lithium-ion battery cathode material β-VOPO 4 is capable of intercalating more than one Li ion per transition metal ion due to the accessibility of both the V 5+ /V 4+ and V 4+ /V 3+ redox couples at ~4.5 V and ~2.3 V vs. Li, respectively, giving a theoretical capacity greater than ~300 mA h g -1 . The ability to perform full and reversible two Li-ion intercalation in this material, however, has been a matter of debate and the poor crystallinity of the fully lithiated phase has thus far precluded its complete structural characterisation by conventional diffraction-based methods. In this work, 7 Li and 31 P NMR spectroscopy, in combination with first principles DFT calculations, indicate that chemical lithiation results in a single phase β-Li 2 VOPO 4 exhibiting a complex Li ordering scheme with lithium ions occupying multiple disordered environments. 2D NMR 7 Li correlation experiments were used to deduce the most likely Li ordering for the β-Li 2 VOPO 4 phase from amongst several DFT optimised structures. In contrast, electrochemically lithiated β-Li 2- x VOPO 4 discharged to 1.6 V exhibits, in addition to β-Li 2 VOPO 4 , a β-Li 1.5 VOPO 4 phase. Additionally, the existence of β-Li 1.5 VOPO 4 is not reflected in the flat galvanostatic charge and discharge curves nor is evident from diffraction-based methods due to the very close structural similarity between the β-Li 1.5 VOPO 4 phase and β-Li 2 VOPO 4 phases. We demonstrate that solid state NMR spectroscopy, in combination with DFT results, provides a powerful tool for identifying intermediate states formed during charge/discharge of these complex phosphates as these phases can be distinguished from the end member phases primarily by the nature of the lithium ordering.

25 ENERGY STORAGE↗
DOE OSTI2017

Dynamics of unstably stratified free shear flows: an experimental investigation of coupled Kelvin–Helmholtz and Rayleigh–Taylor instability

The dynamics of the coupled Kelvin–Helmholtz (KH) and Rayleigh–Taylor (RT) instability (referred to as KHRT instability or KHRTI) is studied using statistically steady experiments performed in a multi-layer gas tunnel. Experiments are performed at four density ratios ranging in Atwood number $A_{t}$ from 0.035 to 0.159, with varying amounts of shear and $\unicode[STIX]{x0394}U/U$ ranging from 0 to 0.48, where $\unicode[STIX]{x0394}U$ is the speed difference between the two flow streams being investigated and $U$ is the mean velocity of these two streams. Three types of diagnostics – back-lit visualization, hot-wire anemometry and particle image velocimetry (PIV) – are employed to obtain the mixing widths, velocity field and density field. The flow is found to be governed by KH dynamics at early times and RT dynamics at late times. This transition from KH-instability-like to RT-instability-like behaviour is quantified using the Richardson number. Transitional Richardson number magnitudes obtained for the present KHRT flows are found to be in the range 0.17–0.56 similar to the critical Richardson numbers for stably stratified free shear flows. Comparing the evolution of density and velocity mixing widths, the density mixing layer is found to be approximately two times as thick as the velocity mixing layer. Scaling of velocity fluctuations is attempted using combinations of KH and RT scales. It is found that the proposed KHRT velocity scale, obtained using the combined mixing-layer growth equation, is appropriate for intermediate stages of the flow when both KH and RT dynamics are comparable. Probability density functions (p.d.f.s) for different fluctuating quantities are presented. Multiple peaks in p.d.f.s are qualitatively explained from the development of coherent KH roll-ups and their subsequent transition into turbulent pockets. The evolution of energy spectra indicates that density fluctuations start to show an inertial subrange from earlier times compared to velocity fluctuations. The spectra exhibit a slightly steeper slope than the Kolmogorov–Obukhov five-thirds law.

Mechanics↗
DOE OSTI2020

Study of Quasielastic Barrier Distributions as a Step towards the Synthesis of Superheavy Elements with Hot Fusion Reactions

The excitation functions for quasielastic scattering of Ne 22 + Cm 248 , Mg 26 + Cm 248 , and Ca 48 + U 238 are measured using a gas-filled recoil ion separator. The quasielastic barrier distributions are extracted for these systems and are compared with coupled-channel calculations. The results indicate that the barrier distribution is affected dominantly by deformation of the actinide target nuclei, but also by vibrational or rotational excitations of the projectile nuclei, as well as neutron transfer processes before capture. From a comparison between the experimental barrier distributions and the evaporation residue cross sections for Sg ( Z = 106 ), Hs (108), Cn (112), and Lv (116), it is suggested that the hot fusion reactions take advantage of a compact collision, where the projectile approaches along the short axis of a prolately deformed nucleus. Overall, a new method is proposed to estimate the optimum incident energy to synthesize unknown superheavy nuclei using the barrier distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Heterogenized Molecular Catalysts: Vibrational Sum-Frequency Spectroscopic, Electrochemical, and Theoretical Investigations

Rhenium and manganese bipyridyl tricarbonyl complexes have attracted intense interest for their promising applications in photocatalytic and electrocatalytic CO 2 reduction in both homogeneous and heterogenized systems. To date, there have been extensive studies on immobilizing Re catalysts on solid surfaces for higher catalytic efficiency, reduced catalyst loading, and convenient product separation. However, in order for the heterogenized molecular catalysts to achieve the combination of the best aspects of homogeneous and heterogeneous catalysts, it is essential to understand the fundamental physicochemical properties of such heterogeneous systems, such as surface-bound structures of Re/Mn catalysts, substrate–adsorbate interactions, and photoinduced or electric-field-induced effects on Re/Mn catalysts. For example, the surface may act to (un)block substrates, (un)trap charges, (de)stabilize particular intermediates (and thus affect scaling relations), and shift potentials in different directions, just as protein environments do. The close collaboration between the Lian, Batista, and Kubiak groups has resulted in an integrated approach to investigate how the semiconductor or metal surface affects the properties of the attached catalyst. Synthetic strategies to achieve stable and controlled attachment of Re/Mn molecular catalysts have been developed. Steady-state, time-resolved, and electrochemical vibrational sum-frequency generation (SFG) spectroscopic studies have provided insight into the effects of interfacial structures, ultrafast vibrational energy relaxation, and electric field on the Re/Mn catalysts, respectively. Various computational methods utilizing density functional theory (DFT) have been developed and applied to determine the molecular orientation by direct comparison to spectroscopy, unravel vibrational energy relaxation mechanisms, and quantify the interfacial electric field strength of the Re/Mn catalyst systems. This Account starts with a discussion of the recent progress in determining the surface-bound structures of Re catalysts on semiconductor and Au surfaces by a combined vibrational SFG and DFT study. The effects of crystal facet, length of anchoring ligands, and doping of the semiconductor on the bound structures of Re catalysts and of the substrate itself are discussed. This is followed by a summary of the progress in understanding the vibrational relaxation (VR) dynamics of Re catalysts covalently adsorbed on semiconductor and metal surfaces. The VR processes of Re catalysts on TiO 2 films and TiO 2 single crystals and a Re catalyst tethered on Au, particularly the role of electron–hole pair (EHP)-induced coupling on the VR of the Re catalyst bound on Au, are discussed. The Account also summarizes recent studies in quantifying the electric field strength experienced by the catalytically active site of the Re/Mn catalyst bound on a Au electrode based on a combined electrochemical SFG and DFT study of the Stark tuning of the CO stretching modes of these catalysts. Finally, future research directions on surface-immobilized molecular catalyst systems are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Enabling Affordable Communications for the Burgeoning Deep Space Cubesat Fleet

The low costs of development and launch, coupled with new propulsive technologies, have made CubeSats increasingly popular for use in science investigations beyond geosynchronous orbit. As this deep space CubeSat fleet grows in size, the challenge of trying to provide affordable communications for it grows commensurately. The mass, power, and volume constraints inherent to CubeSats limit the antenna size and transmit power that they can use to close the deep space link. As a consequence, CubeSats need to rely more heavily on ground antennas that are characterized by large aperture, low noise temperatures, and relatively high-power transmitters. Such antennas are not in great abundance, nor are they inexpensive to build. For this reason, NASA’s Deep Space Network has been advocating a three-pronged approach to meeting anticipated CubeSat demand: development of simultaneous, shared-beam multi-spacecraft communications capabilities, development of large-antenna cross-support arrangements with other agencies and universities, and development of less uplink-intensive navigation techniques. This paper focuses on the pursuit of simultaneous, shared-beam multi-spacecraft communications capabilities. While the Multiple Spacecraft per Antenna (MSPA) technique has existed for over a decade, it has generally been limited to supporting downlink for just two in-beam spacecraft at a time. This limitation has largely been a function of the number and cost of available receivers. A relatively new technique that potentially overcomes this limitation is Opportunistic MSPA (OMSPA). Instead of relying on additional receivers, OMSPA makes use of a digital recorder at each ground station that is capable of capturing the intermediate frequency (IF) signals from every spacecraft in the antenna beam within the frequency bands of interest. When CubeSat projects see one or more opportunities for their CubeSat(s) to intercept the traditionally scheduled antenna beam of a “host” spacecraft, they can arrange for the CubeSat(s) to transmit open loop during those opportunities. Via a secure Internet site, the CubeSat mission operators can then retrieve the time- and frequency-relevant portions of the digital recording for subsequent demodulation and decoding, or subscribe to a service that does it for them. This “opportunistic” use of a host spacecraft’s ground antenna beam potentially enables CubeSat projects to make use of large ground antennas for downlink without having to compete with bigger, better-funded missions for antenna time in the formal scheduling process. In so doing, it also potentially enables CubeSat projects to avoid the aperture fees associated with formally scheduled downlink time - fees that factor into the “bottom-line” of competitively-bid NASA missions and that actually get charged to non-NASA missions. Taking advantage of these potential OMSPA benefits, however, will require CubeSat projects to pursue mission designs that ensure at least periodic in-beam operations relative to a “host” spacecraft. In the case of a constellation of CubeSats with inter-spacecraft distances that do not extend outside of the beam-width of the desired ground antenna at the given range, one CubeSat can serve as the “host” and have a formally scheduled downlink while the rest of the CubeSats can downlink essentially for “free” via OMSPA. Deep space CubeSats, of course, will need uplink in addition to downlink. Beyond commanding, this need is driven by the use of two-way ranging and Doppler for navigation. While OMSPA may not directly facilitate uplink, it does have the potential to free up antennas for those spacecraft that periodically require formally scheduled links for commanding and two-way radio metrics. NASA is also exploring the physical feasibility of an in-beam, simultaneous multi-spacecraft uplink technique. As with OMSPA, if successful, it will require little new equipment, further enabling affordable deep space CubeSat communications.

Abraham, Douglas S.↗
DOE OSTI2018

EGS Collab Project Experiment 1 Overview and Progress

Enhanced Geothermal Systems (EGS) offer the potential to extract and use large quantities of clean energy, but questions remain on reservoir creation and sustainability. The EGS Collab project, supported by the US Department of Energy’s Geothermal Technologies Office, is establishing a suite of highly monitored and well-characterized intermediate-scale (~10-20 m) field test beds along with fracture stimulation and interwell flow tests to better understand processes that control formation of effective subsurface heat exchangers. EGS Collab tests will provide a means of testing tools and concepts that could later be employed under geothermal reservoir conditions at DOE’s Frontier Observatory for Research in Geothermal Energy (FORGE) or enhanced geothermal systems. Key to the project is using numerical simulations in the experiment design and interpretation of results. Our first set of experiments is underway at the Sanford Underground Research Facility (SURF) in South Dakota. To date, stepwise stimulations have been performed at two locations, with the final stimulation connecting our injection and production wells. Numerous data have been collected and are currently being analyzed.

Enhanced Geothermal Systems, EGS Collab, Stimulati↗
DOE OSTI2026

A Scalable Reduced‐Order Model for the Steady Navier–Stokes Equations

Scaling up new scientific technologies from laboratory to industry often involves demonstrating performance on a larger scale. Computer simulations can accelerate design and predictions in the deployment process, though traditional numerical methods are computationally intractable even for intermediate pilot plant scales. Recently, the component reduced order modeling method has been developed to tackle this challenge by combining projection reduced order modeling and discontinuous Galerkin domain decomposition. However, while many scientific or engineering applications involve nonlinear physics, this method has only been demonstrated for various linear systems. In this work, the component reduced order modeling method is extended to steady Navier–Stokes flow, with application to general nonlinear physics in view. The large‐scale, global domain is decomposed into a combination of small‐scale unit component. Linear subspaces for flow velocity and pressure are identified via proper orthogonal decomposition over sample snapshots collected from each small‐scale unit component. Velocity bases are augmented with a pressure supremizer to satisfy the inf–sup condition for stable pressure prediction. Two different nonlinear reduced order modeling methods are employed and compared for efficient evaluation of nonlinear advection: A third‐order tensor projection operator and the empirical quadrature procedure. The proposed method is demonstrated on the flow over arrays of five different unit objects, achieving a 23‐fold speedup with less than 4% relative error in domains up to 256 times larger than the unit components. Furthermore, a numerical experiment with the pressure supremizer strongly indicates the need for a supremizer for stable pressure prediction. A comparison between the tensorial approach and the empirical quadrature procedure revealed a slight advantage of the empirical quadrature procedure. The framework is compared with an alternating Schwarz‐based reduced‐order approach, demonstrating improved efficiency and robustness for the DG‐based global solver while retaining flexibility for sub‐scale iterative solvers. The method is further extended to a coupled advection–diffusion and Navier–Stokes system, illustrating its applicability to multi‐physics problems and its potential for more general, inter‐coupled nonlinear systems.

42 ENGINEERING↗
NASA NTRS1992

Control-structure-thermal interactions in analysis of lunar telescopes

The lunar telescope project was an excellent model for the CSTI study because a telescope is a very sensitive instrument, and thermal expansion or mechanical vibration of the mirror assemblies will rapidly degrade the resolution of the device. Consequently, the interactions are strongly coupled. The lunar surface experiences very large temperature variations that range from approximately -180 C to over 100 C. Although the optical assemblies of the telescopes will be well insulated, the temperature of the mirrors will inevitably fluctuate in a similar cycle, but of much smaller magnitude. In order to obtain images of high quality and clarity, allowable thermal deformations of any point on a mirror must be less than 1 micron. Initial estimates indicate that this corresponds to a temperature variation of much less than 1 deg through the thickness of the mirror. Therefore, a lunar telescope design will most probably include active thermal control, a means of controlling the shape of the mirrors, or a combination of both systems. Historically, the design of a complex vehicle was primarily a sequential process in which the basic structure was defined without concurrent detailed analyses or other subsystems. The basic configuration was then passed to the different teams responsible for each subsystem, and their task was to produce a workable solution without requiring major alterations to any principal components or subsystems. Consequently, the final design of the vehicle was not always the most efficient, owing to the fact that each subsystem design was partially constrained by the previous work. This procedure was necessary at the time because the analysis process was extremely time-consuming and had to be started over with each significant alteration of the vehicle. With recent advances in the power and capacity of small computers, and the parallel development of powerful software in structural, thermal, and control system analysis, it is now possible to produce very detailed analyses of intermediate designs in a much shorter period of time. The subsystems can thus be designed concurrently, and alterations in the overall design can be quickly adopted into each analysis; the design becomes an iterative process in which it is much easier to experiment with new ideas, configurations, and components. Concurrent engineering has the potential to produce efficient, highly capable designs because the effect of one subystem on another can be assessed in much more detail at a very early point in the program. The research program consisted of several tasks: scale a prototype telescope assembly to a 1 m aperture, develop a model of the telescope assembly by using finite element (FEM) codes that are available on site, determine structural deflections of the mirror surfaces due to the temperature variations, develop a prototype control system to maintain the proper shape of the optical elements, and most important of all, demonstrate the concurrent engineering approach with this example. In addition, the software used for the finite element models and thermal analysis was relatively new within the Program Development Office and had yet to be applied to systems this large or complex; understanding the software and modifying it for use with this project was also required. The I-DEAS software by Structural Dynamics Research Corporation (SDRC) was used to build the finite element models, and TMG developed by Maya Heat Transfer Technologies, Ltd. (which runs as an I-DEAS module) was used for the thermal model calculations. All control system development was accomplished with MATRIX(sub X) by Integrated Systems, Inc.

Thompson, Roger C.↗
DOE OSTI2011

Reaction Dynamics And Nuclear Structure Via Deep Inelastic Collisions With Heavy-Ions: Search For Particle-Vibration Couplings in {sup 49}Ca

The deep inelastic reaction (DIC){sup 48}Ca+{sup 64}Ni, at an energy approximately 2.5 times above the Coulomb barrier, was studied using the CLARA-PRISMA setup at the Laboratori Nazionali di Legnaro. Total cross sections and angular distributions, both energy integrated and associated to the population of selected excited states, are measured for the most intense reaction channels. The {gamma}-decay of the most intense reaction products is also studied. The use of angular distributions and polarization measurements of {gamma} transitions allows to firmly establish spin and parity of excited states. Both reaction and gamma spectroscopy studies demonstrate the relevance of DIC with heavy ions for the investigation of moderately neutron rich systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Ultrafast X-ray Transient Absorption Spectroscopy of Gas-Phase Photochemical Reactions: A New Universal Probe of Photoinduced Molecular Dynamics

Time-resolved spectroscopic investigations of light-induced chemical reactions with universal detection capitalize recently on single-photon molecular probing using laser pulses in the extreme ultraviolet or X-ray regimes. Direct and simultaneous mappings of the time-evolving populations of ground-state reactants, Franck-Condon (FC) and transition state regions, excited-state intermediates and conical intersections (CI), and photoproducts in photochemical reactions utilize probe pulses that are broadband and energy-tunable. The limits on temporal resolution are set by the transit- or dwell-time of the photoexcited molecules at specific locations on the potential energy surface, typically ranging from a few femtoseconds to several hundred picoseconds. Femtosecond high-harmonic generation (HHG) meets the stringent demands for a universal spectroscopic probe of large regions of the intramolecular phase-space in unimolecular photochemical reactions. Extreme-ultraviolet and soft X-ray pulses generated in this manner with few-femtosecond or sub-femtosecond durations have enormous bandwidths, allowing the probing of many elements simultaneously through excitation or ionization of core-electrons, creating molecular movies that shed light on entire photochemical pathways. At free electron lasers (FELs), powerful investigations are also possible, recognizing their higher flux and tunability but more limited bandwidths. Femtosecond time-resolved X-ray transient absorption spectroscopy, in particular, is a valuable universal probe of reaction pathways that maps changes via the fingerprint core-to-valence resonances. The particular power of this method over valence-ionization probes lies in its unmatched element and chemical-site specificities. The elements carbon, nitrogen, and oxygen constitute the fundamental building blocks of life; photochemical reactions involving these elements are ubiquitous, diverse, and manifold. However, table-top HHG sources in the "water-window" region (280-550 eV), which encompasses the 1s-absorption edges of carbon (284 eV), nitrogen (410 eV), and oxygen (543 eV), are far from abundant or trivial. Recent breakthroughs in the laboratory have embraced this region by using long driving-wavelength optical parametric amplifiers coupled with differentially pumped high-pressure gas source cells. This has opened avenues to study a host of photochemical reactions in organic molecules using femtosecond time-resolved transient absorption at the carbon K-edge. In this Account, we summarize recent efforts to deploy a table-top carbon K-edge source to obtain crucial chemical insights into ultrafast, ultraviolet-induced chemical reactions involving ring-opening, nonadiabatic excited-state relaxation, bond dissociation and radical formation. Here, the X-ray probe provides a direct spectroscopic viewport into the electronic characters and configurations of the valence electronic states through spectroscopic core-level transitions into the frontier molecular orbitals of the photoexcited molecules, laying fertile ground for the real-time mapping of the evolving valence electronic structure. The profound detail and mechanistic insights emerging from the pioneering experiments at the carbon K-edge are outlined here. Comparisons of the experimental methodology with other techniques employed to study similar reactions are drawn, where applicable and relevant. We show that femtosecond time-resolved X-ray transient absorption spectroscopy blazes a new trail in the study of nonadiabatic molecular dynamics. Despite table-top implementations being largely in their infancy, future chemical applications of the technique will set the stage for widely applicable, universal probes of photoinduced molecular dynamics with unprecedented temporal resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Isotopically resolved neutron total cross sections at intermediate energies

The neutron total cross sections σ tot of 16,18 O, 58 64 Ni, 103 Rh, and 112,124 Sn have been measured at the Los Alamos Neutron Science Center from low to intermediate energies (3 ≤ E lab ≤ 450 MeV) by leveraging wave-form-digitizer technology. The σ tot relative differences between isotopes are presented, revealing additional information about the isovector components needed for an accurate optical-model description away from stability. Digitizer-enabled σ tot -measurement techniques are discussed and a series of uncertainty-quantified dispersive optical model (DOM) analyses using these new data is presented, validating the use of the DOM for modeling light systems ( 16,18 O) and systems with open neutron shells ( 58,64 Ni and 112,124 Sn). Here, the valence-nucleon spectroscopic factors extracted for each isotope reaffirm the usefulness of high-energy proton reaction cross sections for characterizing depletion from the mean-field expectation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Bulge-driven fueling of seed black holes

We examine radiation-regulated accretion onto intermediate-mass and massive black holes (BHs) embedded in a bulge component. Using spherically symmetric one-dimensional radiation-hydrodynamics simulations, we track the growth of BHs accreting from a cold, neutral gas reservoir with temperature T{sub ∞}=10{sup 4} K. We find that the accretion rate of BHs embedded in bulges is proportional to r{sub B,eff}/r{sub B}, where r{sub B,eff} is the increased effective Bondi radius that includes the gravitational potential of the bulge, and r{sub B} is the Bondi radius of the BH. The radiative feedback from the BH suppresses the cold accretion rate to ∼1% of the Bondi rate when a bulge is not considered. However, we find that the BH fueling rate increases rapidly when the bulge mass M{sub bulge} is greater than the critical value of ∼10{sup 6} M{sub ☉} and is proportional to r{sub B,eff}/r{sub B}≃M{sub bulge}/M{sub BH}, where M{sub BH} is the BH mass. Since the critical bulge mass is independent of the central BH mass, the growth rate of BHs with masses M{sub BH}=10{sup 2}, 10{sup 4}, and 10{sup 6} M{sub ☉} exhibits distinct dependencies on the bulge-to-BH mass ratio. Our results imply that light seed BHs (≲10{sup 2} M{sub ☉}), which might be the remnants of the Pop III stars, cannot grow through accretion coevally with the early assembly of the bulge of the host galaxies until the bulge reaches the critical mass. However, massive BH seeds (≳10{sup 5} M{sub ☉}), which may form via direct collapse, are more likely to be embedded in a supercritical bulge, and thus can grow efficiently coupling to the host galaxies and driving the early evolution of the M{sub BH}–σ relationship.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Heavy octets and Tevatron signals with three or four b jets

Hypothetical color-octet particles of spin 0, pair-produced at hadron colliders through their QCD coupling, may lead to final states involving three or four b jets. We analyze kinematic distributions of the 3b final state that differentiate the scalar octets from supersymmetric Higgs bosons. Studying the scalar sector that breaks an SU(3) x SU(3) gauge symmetry down to the QCD gauge group, we find that the scalar octet is resonantly produced in pairs via a spin-1 octet (coloron). A scalar octet of mass in the 140-150 GeV range can explain the nonstandard shape of the b-jet transverse energy distributions reported by the CDF Collaboration, especially when the coloron mass is slightly above twice the scalar mass. The dominant decay mode of the scalar octet is into a pair of gluons, so that the production of a pair of dijet resonances is large in this model, of about 40 pb at the Tevatron. Even when a W boson is radiated from the initial state, the inclusive cross section for producing a dijet resonance near the scalar octet mass remains sizable, around 0.15 pb.

43 PARTICLE ACCELERATORS↗