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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

The Case for the Application of Worldwide Marine Radioactivity Studies In the Search for Undeclared Facilities and Activities

Undeclared nuclear facilities unequivocally remain the most difficult safeguards challenge facing the International Atomic Energy Agency (IAEA). Recent cases of undeclared facilities revealed in Iran and Syria, which are NPT signatory States, show both the difficulty and the seriousness of this threat to nonproliferation. In the case of undeclared nuclear facilities, the most effective deterrent against proliferation is the application of Wide-Area Environmental Sampling (WAES); however, WAES is currently cost-prohibitive. As with any threat, the most effective countering strategy is a multifaceted approach. Some of the approaches applied by the IAEA include: open source analysis, satellite imagery, on-site environmental sampling, complementary access under the Additional Protocol (where in force), traditional safeguards inspections, and information provided by member States. These approaches, naturally, are focused on specific States. Are there other opportunities not currently within the IAEA purview to assess States that may provide another opportunity to detect clandestine facilities? In this paper, the author will make the case that the IAEA Department of Safeguards should explore the area of worldwide marine radioactivity studies as one possible opportunity. One such study was released by the IAEA Marine Environment Laboratory in January 2005. This technical document focused on 90Sr, 137Cs, and 239/240Pu. It is clearly a challenging area because of the many sources of anthropogenic radionuclides in the world’s oceans and seas including: nuclear weapons testing, reprocessing, accidents, waste dumping, and industrial and medical radioisotopes, whose distributions change based on oceanographic, geochemical, and biological processes, and their sources. It is additionally challenging where multiple States share oceans, seas, and rivers. But with the application of modern science, historical sampling to establish baselines, and a focus on the most relevant radionuclides, the potential is there to support this challenging IAEA safeguards mission.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2015

Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH{sup +} + H{sub 2}/D{sub 2} → H{sub 2}O{sup +}/HDO{sup +} + H/D reactions

We have measured the temperature-dependent kinetics for the reactions of OH{sup +} with H{sub 2} and D{sub 2} using a selected ion flow tube apparatus. Reaction occurs via atom abstraction to result in H{sub 2}O{sup +}/HDO{sup +} + H/D. Room temperature rate coefficients are in agreement with prior measurements and resulting temperature dependences are T{sup 0.11} for the hydrogen and T{sup 0.25} for the deuterated reactions. This work is prompted in part by recent theoretical work that mapped a full-dimensional global potential energy surface of H{sub 3}O{sup +} for the OH{sup +} + H{sub 2} → H + H{sub 2}O{sup +} reaction [A. Li and H. Guo, J. Phys. Chem. A 118, 11168 (2014)], and reported results of quasi-classical trajectory calculations, which are extended to a wider temperature range and initial rotational state specification here. Our experimental results are in excellent agreement with these calculations which accurately predict the isotope effect in addition to an enhancement of the reaction rate constant due to the molecular rotation of OH{sup +}. The title reaction is of high importance to astrophysical models, and the temperature dependence of the rate coefficients determined here should now allow for better understanding of this reaction at temperatures more relevant to the interstellar medium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Bayesian analysis of classical shadows

Abstract The method of classical shadows proposed by Huang, Kueng, and Preskill heralds remarkable opportunities for quantum estimation with limited measurements. Yet its relationship to established quantum tomographic approaches, particularly those based on likelihood models, remains unclear. In this article, we investigate classical shadows through the lens of Bayesian mean estimation (BME). In direct tests on numerical data, BME is found to attain significantly lower error on average, but classical shadows prove remarkably more accurate in specific situations—such as high-fidelity ground truth states—which are improbable in a fully uniform Hilbert space. We then introduce an observable-oriented pseudo-likelihood that successfully emulates the dimension-independence and state-specific optimality of classical shadows, but within a Bayesian framework that ensures only physical states. Our research reveals how classical shadows effect important departures from conventional thinking in quantum state estimation, as well as the utility of Bayesian methods for uncovering and formalizing statistical assumptions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes

In this work, we demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular orbitals are used for each individual excited state. This approach also avoids the weighting choices required by state-averaging and dynamic weighting and obviates their need for expensive wave function response calculations when relaxing excited-state geometries. Although multistate approaches are of course preferred near conical intersections, other features of excited-state potential energy surfaces can benefit significantly from our single-state approach. In three different systems, including a double bond dissociation, a biologically relevant amino hydrogen dissociation, and an amino-to-ring intramolecular charge transfer, we show that state-specific orbitals offer qualitative improvements over the state-averaged status quo.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Uncertainties of coherent states for a generalized supersymmetric annihilation operator

This study presents supersymmetric coherent states that are eigenstates of a general four-parameter family of annihilation operators. The elements of this family are defined as operators in Fock space that transform a subspace of a definite number of particles into a subspace with one particle removed. The emphasis is on classifying parameter space in various regions according to the uncertainty bounds of the corresponding coherent states. Specifically, the uncertainty in position-momentum is analyzed, with specific focus on characterizing regions of minimum uncertainty states, regions where the uncertainties are bounded from above, and where they grow unbound.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRSDate not supplied

Simulation of Radiation-Induced DNA Damage With the Code RITRACKS

INTRODUCTION DNA damage is one of the most physiologically important effects of ionizing radiation. Clustered DNA damage events, like double-strand breaks (DSBs), have the most notable biological consequences. DNA damage types depend on both the track structure of the radiation and the spatial organization of the DNA. High linear energy transfer (LET) charged nuclei, found in galactic cosmic rays (GCR), are known to produce large numbers of complex DNA damage events. The human genome is packaged into chromatin, which can take on locus-dependent and cell type-dependent spatial conformations that correspond to epigenetic states, such as more open, extended structures in transcriptionally active chromatin. These epigenetic differences can affect DNA break patterns in response to ionizing radiation, potentially creating distinct DNA repair and signaling outcomes across the genome in different cells. MATERIAL AND METHODS The code RITRACKS (Relativistic Ion Tracks), which simulates stochastic radiation track structures and radiation chemistry, was used to model damage on isolated and histone-bound DNA by various types of ions and photons. The changes made to the code to perform radiation-induced DNA damage, and simulation results on single nucleosomes are given in our recent paper. In this work, the DNA building capabilities of RITRACKS have been extended to simulate more complex DNA structures build on the coarse-grain simulation framework meso-WLCsim. This code can sample generic chromatin fiber conformation ensembles based on the geometry of nucleosomes and mechanical properties of DNA. Using RITRACKS, we simulated the fragment length distributions (FLD) of irradiated DNA structures built using the chromatin conformations of WLCsim and obtained results representative of those obtained with Radiation-Induced Correlated Cleavage with sequencing (RICC-Seq) experiments [6]. We have also performed Fe ion and photon irradiations of K562, IMR90, BJ and RPE-1 cells at NSRL to experimentally validate results. Sample processing and data analysis are in progress and any available preliminary results will be discussed. DISCUSSION The recent updates in the code RITRACKS allow the calculation of several quantities such as the DNA damage yield and the FLD. This approach can be used to model epigenetic state-specific chromatin structure parameters to leverage the epigenetic state data available for many human cell types to infer relative DNA damage sensitivity among genomic loci.

I Plante↗
DOE OSTI2017

Quantum-state-resolved reactivity of overtone excited CH 4 on Ni(111): Comparing experiment and theory

Quantum state resolved reactivity measurements probe the role of vibrational symmetry on the vibrational activation of the dissociative chemisorption of CH 4 on Ni(111). IR-IR double resonance excitation in a molecular beam was used to prepare CH 4 in three different vibrational symmetry components A 1 , E, and F 2 of the 2ν 32 antisymmetric stretch overtone vibration as well as in the ν1+ν3 symmetric plus antisymmetric C-H stretch combination band of F 2 symmetry. We measured the quantum state specific dissociation probability S 0 (sticking coefficient) for each of the four vibrational states by detecting chemisorbed carbon on Ni(111) as the product of CH 4 dissociation by Auger electron spectroscopy. We also observe strong mode specificity, where S 0 for the most reactive state ν 1 +ν 3 is an order of magnitude higher than for the least reactive, more energetic 2ν 3 -E state. Our first principles quantum scattering calculations show that as molecules in the ν1 state approach the surface, the vibrational amplitude becomes localized on the reacting C-H bond, making them very reactive. We found that this behavior results from the weakening of the reacting C-H bond as the molecule approaches the surface, decoupling its motion from the three non-reacting C-H stretches. Similarly, we find that overtone normal mode states with more ν 1 character are more reactive: S 0 (2ν 1 ) > S 0 (ν 1 +ν 3 ) > S 0 (2ν 3 ). The 2ν 3 eigenstates excited in the experiment can be written as linear combinations of these normal mode states. The highly reactive 2ν 1 and ν 1 +ν 3 normal modes, being of A 1 and F 2 symmetry, can contribute to the 2ν 3 -A 1 and 2ν 3 -F 2 eigenstates, respectively, boosting their reactivity over the E component, which contains no ν 1 character due to symmetry.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Energy transfer upon collision of selectively excited CO{sub 2} molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows

Carbon dioxide molecules can store and release tens of kcal/mol upon collisions, and such an energy transfer strongly influences the energy disposal and the chemical processes in gases under the extreme conditions typical of plasmas and hypersonic flows. Moreover, the energy transfer involving CO{sub 2} characterizes the global dynamics of the Earth-atmosphere system and the energy balance of other planetary atmospheres. Contemporary developments in kinetic modeling of gaseous mixtures are connected to progress in the description of the energy transfer, and, in particular, the attempts to include non-equilibrium effects require to consider state-specific energy exchanges. A systematic study of the state-to-state vibrational energy transfer in CO{sub 2} + CO{sub 2} collisions is the focus of the present work, aided by a theoretical and computational tool based on quasiclassical trajectory simulations and an accurate full-dimension model of the intermolecular interactions. In this model, the accuracy of the description of the intermolecular forces (that determine the probability of energy transfer in molecular collisions) is enhanced by explicit account of the specific effects of the distortion of the CO{sub 2} structure due to vibrations. Results show that these effects are important for the energy transfer probabilities. Moreover, the role of rotational and vibrational degrees of freedom is found to be dominant in the energy exchange, while the average contribution of translations, under the temperature and energy conditions considered, is negligible. Remarkable is the fact that the intramolecular energy transfer only involves stretching and bending, unless one of the colliding molecules has an initial symmetric stretching quantum number greater than a threshold value estimated to be equal to 7.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Partons as unique ground states of quantum Hall parent Hamiltonians: The case of Fibonacci anyons

We present microscopic, multiple Landau level, (frustration-free and positive semi-definite) parent Hamiltonians whose ground states, realizing different quantum Hall fluids, are parton-like and whose excitations display either Abelian or non-Abelian braiding statistics. We prove ground state energy monotonicity theorems for systems with different particle numbers in multiple Landau levels, demonstrate S-duality in the case of toroidal geometry, and establish complete sets of zero modes of special Hamiltonians stabilizing parton-like states, specifically at filling factor \nu=2/3 ν = 2 / 3 . The emergent Entangled Pauli Principle (EPP), introduced in [Phys. Rev. B 98, 161118(R) (2018)] and which defines the “DNA” of the quantum Hall fluid, is behind the exact determination of the topological characteristics of the fluid, including charge and braiding statistics of excitations, and effective edge theory descriptions. When the closed-shell condition is satisfied, the densest (i.e., the highest density and lowest total angular momentum) zero-energy mode is a unique parton state. We conjecture that parton-like states generally span the subspace of many-body wave functions with the two-body M M -clustering property within any given number of Landau levels, that is, wave functions with M M th-order coincidence plane zeroes and both holomorphic and anti-holomorphic dependence on variables. General arguments are supplemented by rigorous considerations for the M=3 M = 3 case of fermions in four Landau levels. For this case, we establish that the zero mode counting can be done by enumerating certain patterns consistent with an underlying EPP. We apply the coherent state approach of [Phys. Rev. X 1, 021015 (2011)] to show that the elementary (localized) bulk excitations are Fibonacci anyons. This demonstrates that the DNA associated with fractional quantum Hall states encodes all universal properties. Specifically, for parton-like states, we establish a link with tensor network structures of finite bond dimension that emerge via root level entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Operando APXPS for direct probing of Li ion battery LCO electrode/electrolyte interface chemistry during lithiation/delithiation

The real-time interface chemistry between the lithium cobalt oxide (LCO) working electrode and the LiClO 4 /propylene carbonate (PC) electrolyte is investigated during lithiation/delithiation using dip-and-pull ambient pressure photoelectron spectroscopy (APXPS). The APXPS results appear to exhibit the seldom discussed Co 2+ state in the LCO structure, where the operando measurements indicate electron transfer among Co 2+ , Co 3+ , and Co 4+ states. Specifically, the lithiation of LCO reduces the Co 4+ state to both Co 3+ and Co 2+ states, where, as a function of voltage, reduction to the Co 2+ state is initially more pronounced followed by Co 3+ formation. In addition, a delay in surface delithiation is observed during the reverse potential steps. This is discussed in terms of overpotential at the interface measurement position as a consequence of the dip-and-pull setup for this experiment. Finally, the shifts in the apparent binding energies of the spectral features corresponding to the electrolyte and LCO at their interface show that the electrochemical potentials at delithiation voltage steps are different from the lithiation steps at the same applied voltages. This further explains the non-responsive delithiation. The BE shift observed from the LCO surface is argued to be dominantly due to the semi-conductive nature of the sample. Overall, this article shows the importance of operando APXPS for probing non-equilibrium states in battery electrodes for understanding electron transfer in the reactions.

Liu, Qianhui [Uppsala Univ. (Sweden)] (ORCID:00000↗
DOE OSTI2015

A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples

We propose a new elegant strategy to implement third order triples correction in the light of many-body perturbation theory to the Fock space multi-reference coupled cluster method for the ionization problem. The computational scaling as well as the storage requirement is of key concerns in any many-body calculations. Our proposed approach scales as N{sup 6} does not require the storage of triples amplitudes and gives superior agreement over all the previous attempts made. This approach is capable of calculating multiple roots in a single calculation in contrast to the inclusion of perturbative triples in the equation of motion variant of the coupled cluster theory, where each root needs to be computed in a state-specific way and requires both the left and right state vectors together. The performance of the newly implemented scheme is tested by applying to methylene, boron nitride (B{sub 2}N) anion, nitrogen, water, carbon monoxide, acetylene, formaldehyde, and thymine monomer, a DNA base.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Phase-Dependent Structure Sensitivity of Pt/TiO 2 for CO Oxidation Reactions

Here, in this study, we investigated the effect of the support (rutile vs anatase titania) and of the Pt size of Pt nanoparticles and supports (rutile vs anatase) in the CO oxidation reaction. The steady-state specific activity of Pt/Rutile gradually increases with Pt dispersion, while that of Pt/Anatase is invariant with respect to Pt dispersion and is lower than the activity of Pt/Rutile. Our kinetic studies demonstrated that the reaction order for CO based on steady state is positive for sub-nm Pt clusters stabilized on rutile titania and it gradually changes to zero for large Pt clusters (>1 nm), as known in agreement with other studies for for supported Pt catalysts. In contrast, Pt/Anatase catalysts always show zero order dependence irrespective of Pt the size of Pt nanoparticles. Scanning transmission electron microscopy (STEM), X-ray photoelectron spectroscopy (XPS) and CO chemisorption results confirm that the notable sintering of sub-nm Pt clusters supported on anatase occurs with time-on-stream, which we correlate with might be related with the change of the CO reaction order from positive (order initially) tobut zero order for larger particles after sintered states. On the contrary, Pt/Rutile does not show serious sintering during the reaction, and it shows positive reaction order even during the steady state. Thus Pt/Rutile shows positive order at steady state and higher specific activity. Our study reveals the origin of profound catalytic differences between Pt nanoparticles supported on anatase and rutile titania and highlights better stability and activity of Pt/Rutile catalysts. than Pt/Anatase due to its better stability.

Kim, Haneul [Ulsan National Institute of Science a↗
DOE OSTI2016

Second-order asymptotics for quantum hypothesis testing in settings beyond i.i.d.—quantum lattice systems and more

Quantum Stein’s lemma is a cornerstone of quantum statistics and concerns the problem of correctly identifying a quantum state, given the knowledge that it is one of two specific states (ρ or σ). It was originally derived in the asymptotic i.i.d. setting, in which arbitrarily many (say, n) identical copies of the state (ρ{sup ⊗n} or σ{sup ⊗n}) are considered to be available. In this setting, the lemma states that, for any given upper bound on the probability α{sub n} of erroneously inferring the state to be σ, the probability β{sub n} of erroneously inferring the state to be ρ decays exponentially in n, with the rate of decay converging to the relative entropy of the two states. The second order asymptotics for quantum hypothesis testing, which establishes the speed of convergence of this rate of decay to its limiting value, was derived in the i.i.d. setting independently by Tomamichel and Hayashi, and Li. We extend this result to settings beyond i.i.d. Examples of these include Gibbs states of quantum spin systems (with finite-range, translation-invariant interactions) at high temperatures, and quasi-free states of fermionic lattice gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Combined Heat and Power (CHP) as a Compliance Option under the Clean Power Plan: A Template and Policy Options for State Regulators

Combined Heat and Power (CHP) is an important option for states to consider in developing strategies to meet their emission targets under the US Environmental Protection Agency's Clean Power Plan. This Template is designed to highlight key issues that states should consider when evaluating whether CHP could be a meaningful component of their compliance plans. It demonstrates that CHP can be a valuable approach for reducing emissions and helping states achieve their targets. While the report does not endorse any particular approach for any state, and actual plans will vary dependent upon state-specific factors and determinations, it provides tools and resources that states can use to begin the process, and underscores the opportunity CHP represents for many states. By producing both heat and electricity from a single fuel source, CHP offers significant energy savings and carbon emissions benefits over the separate generation of heat and power, with a typical unit producing electricity with half the emissions of conventional generation. These efficiency gains translate to economic savings and enhanced competitiveness for CHP hosts, and emissions reductions for the state, along with helping to lower electric bills; and creating jobs in the design, construction, installation and maintenance of equipment. In 2015, CHP represents 8 percent of electric capacity in the United States and provides 12 percent of total power generation. Projects already exist in all 50 states, but significant technical and economic potential remains. CHP offers a tested way for states to achieve their emission limits while advancing a host of ancillary benefits.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1987

Experimental Resonance Enhanced Multiphoton Ionization (REMPI) studies of small molecules

Resonance enhanced multiphoton ionization (REMPI) utilizes tunable dye lasers to ionize an atom or molecule by first preparing an excited state by multiphoton absorption and then ionizing that state before it can decay. This process is highly selective with respect to both the initial and resonant intermediate states of the target, and it can be extremely sensitive. In addition, the products of the REMPI process can be detected as needed by analyzing the resulting electrons, ions, fluorescence, or by additional REMPI. This points to a number of exciting opportunities for both basic and applied science. On the applied side, REMPI has great potential as an ultrasensitive, highly selective detector for trace, reactive, or transient species. On the basic side, REMPI affords an unprecedented means of exploring excited state physics and chemistry at the quantum-state-specific level. An overview of current studies of excited molecular states is given to illustrate the principles and prospects of REMPI.

Dehmer, J. L.↗
DOE OSTI2017

Skyrme insulators: insulators at the brink of superconductivity

Current theories of superfluidity are based on the idea of a coherent quantum state with topologically protected, quantized circulation. When this topological protection is absent, as in the case of 3He-A, the coherent quantum state no longer supports persistent superflow. In this paper, we argue that the loss of topological protection in a superconductor gives rise to an insulating ground state. Specifically, we introduce the concept of a Skyrme insulator to describe the coherent dielectric state that results from the topological failure of superflow carried by a complex vector order parameter. Here, we apply this idea to the case of SmB6, arguing that the observation of a diamagnetic Fermi surface within an insulating bulk can be understood as a realization of this state. Our theory enables us to understand the linear specific heat of SmB6 in terms of a neutral Majorana Fermi sea and leads us to predict that in low fields of order a Gauss, SmB6 will develop a Meissner effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spin-selective evolution of the Zhang-Rice state in binary transition metal oxide MnO(001) film

Here, the Zhang-Rice (ZR) state is a strongly hybridized bound state formed by transition-metal and oxygen atoms. The spin fluctuations within the ZR state are known to play an important role in high-T c superconductivity in cuprates. Here, we employ a combination of angle-resolved photoemission spectroscopy (ARPES), x-ray photoemission spectroscopy (XPS), and ab initio embedded dynamical mean-field theory (eDMFT) to investigate the influence of magnetic ordering on the spectral characteristics of the valence band and Mn 2⁢p core-level in MnO (001) ultrathin films. Our results demonstrate that a complex spin-selective evolution of Mn 3⁢d-O2⁢p hybridization develops due to the long-range antiferromagnetic (AFM) ordering. This hybridization significantly alters the spectral shape and weight of the ZR state. Specifically, in the AFM phase, we observed the sharpening of the ZR state and band folding with the periodicity of the AFM unit cell of MnO(001). We also demonstrated a strong connection between the spectral evolution of the ZR state and the non-local screening channels of the photoexcited core holes. Further, our detailed temperature-dependent study reveals the presence of short-range antiferromagnetic correlations that exist at much higher temperatures than Neel temperature (T N ) and shows the evolution of the ZR state across the magnetic transitions and its implication to the core-hole screening in 3⁢d binary transition metal oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Cooperation between SSACs/RSACs and the IAEA Under the State-Level Concept:

The role of State and Regional Systems of Accounting for and Control of Nuclear Materials (SSACs/RSACs) will increase within the framework of the state-level concept that is being implemented by the International Atomic Energy Agency (IAEA). In order to effectively implement the concept and further establish a state-level approach, which is sought to tailor safeguards activities in a specific state accordingly, collaboration between SSACs/RSACs and the IAEA is very important. Nevertheless, the implementation of such concept is not simple. Optimal relationship between operators and national/governmental authorities and between SSACs/RSACs and the IAEA is an evolving process. Benefits of such an approach as well as roles and responsibilities must be made clear to all parties involved. Acknowledging the uniqueness and diversity of SSACs/RSACs is a first step, followed by the implementation of confidence-building measures that result from an efficient communication process, and culminating with a transparent technical cooperation program. This paper analyses various aspects of the complex relationship among all parties involved in the implementation of the state-level concept: operators, national authorities, government agencies, SSACs/RSACs, and the IAEA. The author analyses the intricate network of possibilities to improve cooperation and discusses issues involving the provision of additional and voluntary information by SSACs/RSACs to the IAEA.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗