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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Isotopomer-selective spectra of a single intact H 2 O molecule in the Cs + (D 2 O) 5 H 2 O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra

We report the vibrational signatures of a single H 2 O water molecule occupying distinct sites of the hydration network in the Cs + (H 2 O) 6 cluster. This is accomplished using isotopomer selective IR-IR hole-burning on the Cs + (D 2 O) 5 (H 2 O) clusters formed by gas-phase exchange of a single, intact H 2 O molecule for D 2 O in the Cs + (D 2 O) 6 ion. The OH stretching pattern of the Cs + (H 2 O) 6 isotopologue is accurately recovered by superposition of the isotopomer spectra, thus establishing that the H 2 O incorporation is random and that the OH stretching manifold is largely due to contributions from decoupled water molecules. This behavior enables a powerful new way to extract structural information from vibrational spectra of size-selected clusters by explicitly identifying the local environments responsible for specific infrared features. The Cs + (H 2 O) 6 structure was unambiguously assigned to the 4.1.1 isomer (a homodromic water tetramer with two additional flanking water molecules) from the fact that its computed IR spectrum matches the observed overall pattern and recovers the embedded correlations in the two OH stretching bands of the water molecule in the Cs + (D 2 O) 5 (H 2 O) isotopomers. The 4.1.1 isomer is the lowest in energy among other candidate networks at advanced (e.g., CCSD(T)) levels of theoretical treatment after corrections for (anharmonic) zero-point energy (ZPE). With the structure in hand, we then explore the mechanical origin of the various band locations using a local electric field formalism. Furthermore, this approach promises to provide a transferrable scheme for the prediction of the OH stretching fundamentals displayed by water networks in close proximity to solute ions.

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

Dosimetric characterization and organ dose assessment in digital breast tomosynthesis: Measurements and Monte Carlo simulations using voxel phantoms

Purpose: Due to its capability to more accurately detect deep lesions inside the breast by removing the effect of overlying anatomy, digital breast tomosynthesis (DBT) has the potential to replace the standard mammography technique in clinical screening exams. However, the European Guidelines for DBT dosimetry are still a work in progress and there are little data available on organ doses other than to the breast. It is, therefore, of great importance to assess the dosimetric performance of DBT with respect to the one obtained with standard digital mammography (DM) systems. The aim of this work is twofold: (i) to study the dosimetric properties of a combined DBT/DM system (MAMMOMAT Inspiration Siemens{sup ®}) for a tungsten/rhodium (W/Rh) anode/filter combination and (ii) to evaluate organs doses during a DBT examination. Methods: For the first task, measurements were performed in manual and automatic exposure control (AEC) modes, using two homogeneous breast phantoms: a PMMA slab phantom and a 4 cm thick breast-shaped rigid phantom, with 50% of glandular tissue in its composition. Monte Carlo (MC) simulations were performed using Monte Carlo N-Particle eXtended v.2.7.0. A MC model was implemented to mimic DM and DBT acquisitions for a wide range of x-ray spectra (24 –34 kV). This was used to calculate mean glandular dose (MGD) and to compute series of backscatter factors (BSFs) that could be inserted into the DBT dosimetric formalism proposed by Dance et al. Regarding the second aim of the study, the implemented MC model of the clinical equipment, together with a female voxel phantom (“Laura”), was used to calculate organ doses considering a typical DBT acquisition. Results were compared with a standard two-view mammography craniocaudal (CC) acquisition. Results: Considering the AEC mode, the acquisition of a single CC view results in a MGD ranging from 0.53 ± 0.07 mGy to 2.41 ± 0.31 mGy in DM mode and from 0.77 ± 0.11 mGy to 2.28 ± 0.32 mGy in DBT mode. Regarding the BSF, the results achieved may lead to a MGD correction of about 6%, contributing to the improvement of the current guidelines used in these applications. Finally, considering the MC results obtained for the organ dose study, the radiation doses found for the tissues of the body other than the breast were in the range of tens of μSv, and are in part comparable to the ones obtained in standard DM. Nevertheless, in a single DBT examination, some organs (such as lung and thyroid) receive higher doses (of about 9% and 21%, respectively) with respect to the CC DM acquisition. Conclusions: Taking into account an average breast with a thickness of 4.5 cm, the MGDs for DM and DBT acquisitions were below the achievable value (2.0 mGy) defined by the European protocol. Additionally, in the case of a fusion imaging study (DM + DBT), the MGD for a 4.5 cm thick breast is of the order of 1.88 ± 0.36 mGy. Finally, organ dose evaluations underline the need to improve awareness concerning dose estimation of DBT exams for some organs, especially when radiation risk is assessed by using the effective dose.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Analytic reconstruction with massive particles: one-loop amplitudes for $0\to \overline{q} qt\overline{t}H$

We present an analytic reconstruction of one-loop amplitudes for the process $0\to \overline{q} qt\overline{t}H$. Our calculation is a novel use of analytic reconstruction, retaining explicit covariance in the massive spin states through the massive spinor-helicity formalism. The analytic reconstruction relies on embedding the massive five-point kinematics in a fully massless eight-point phase space while still building a minimal ansatz directly in the five-point phase space. In order to obtain compact analytic expressions it is necessary to identify suitable partial fraction decompositions and extract common numerator factors, which we achieve through careful inspection of limits in which pairs of denominators vanish. We find that the resulting amplitudes are more numerically efficient than ones computed using automatic methods but that the gains are not as significant as in the massless case, at least at present. The method opens the door to applications at two-loop order, where numerical efficiency and improvements in the reconstruction methodology are more crucial, especially with regards to the number of free parameters in the ansatz.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Charge carrier dynamics in nanocrystalline Dy substituted ceria based oxygen ion conductors

Nano-crystalline Ce{sub 1-x}Dy{sub x}O{sub 2-δ} (x = 0.1-0.5) materials were prepared using the low temperature citrate auto-ignition method. The Rietveld analysis of the XRD data confirmed the single phase cubic fluorite structure. The particle sizes of the sintered samples are in nano range and lattice parameter increases with Dy concentration. Polydispersed and agglomerated particles are observed by SEM. The EDAX spectra show good stoichiometry of the different atoms in the samples. The conductivity is found to have both grain and grain boundary contribution and shows highest value at x= 0.2. The frequency dependence of dielectric permittivity has been analyzed using Havrilliak-Negami formalism. The variation in different electrical properties has been explained by formation defect associates and their interaction with charge carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Large classes of quantum scarred Hamiltonians from matrix product states

Motivated by the existence of exact many-body quantum scars in the Affleck-Kennedy-Lieb-Tasaki (AKLT) chain, in this work we explore the connection between matrix product state (MPS) wave functions and many-body quantum scarred Hamiltonians. We provide a method to systematically search for and construct parent Hamiltonians with towers of exact eigenstates composed of quasiparticles on top of an MPS wave function. These exact eigenstates have low entanglement in spite of being in the middle of the spectrum, thus violating the strong eigenstate thermalization hypothesis. Using our approach, we recover the AKLT chain starting from the MPS of its ground state, and we derive the most general nearest-neighbor Hamiltonian that shares the AKLT quasiparticle tower of exact eigenstates. We further apply this formalism to other simple MPS wave functions, and derive families of Hamiltonians that exhibit AKLT-like quantum scars. As a consequence, we also construct a scar-preserving deformation that connects the AKLT chain to the integrable spin-1 pure biquadratic model. Finally, we also derive other families of Hamiltonians that exhibit types of exact quantum scars, including a $\textit{U}$(1)-invariant perturbed Potts model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Fracton Hydrodynamics without Time-Reversal Symmetry

Here, we present an effective field theory for the nonlinear fluctuating hydrodynamics of a single conserved charge with or without time-reversal symmetry, based on the Martin-Siggia-Rose formalism. Applying this formalism to fluids with only charge and multipole conservation, and with broken time-reversal symmetry, we predict infinitely many new dynamical universality classes, including some with arbitrarily large upper critical dimensions. Using large scale simulations of classical Markov chains, we find numerical evidence for a breakdown of hydrodynamics in quadrupole-conserving models with broken time-reversal symmetry in one spatial dimension. Our framework can be applied to the hydrodynamics around stationary states of open systems, broadening the applicability of previously developed ideas and methods to a wide range of systems in driven and active matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

SU-F-BRE-14: Uncertainty Analysis for Dose Measurements Using OSLD NanoDots

Purpose: Optically stimulated luminescent dosimeters (OSLD) are an increasingly popular dosimeter for research and clinical applications. It is also used by the Radiological Physics Center for remote auditing of machine output. In this work we robustly calculated the reproducibility and uncertainty of the OSLD nanoDot. Methods: For the RPC dose calculation, raw readings are corrected for depletion, element sensitivity, fading, linearity, and energy. System calibration is determined for the experimental OSLD irradiated at different institutions by using OSLD irradiated by the RPC under reference conditions (i.e., standards): 1 Gy in a Cobalt beam. The intra-dot and inter-dot reproducibilities (coefficient of variation) were determined from the history of RPC readings of these standards. The standard deviation of the corrected OSLD signal was then calculated analytically using a recursive formalism that did not rely on the normality assumption of the underlying uncertainties, or on any type of mathematical approximation. This analytical uncertainty was compared to that empirically estimated from >45,000 RPC beam audits. Results: The intra-dot variability was found to be 0.59%, with only a small variation between readers. Inter-dot variability was found to be 0.85%. The uncertainty in each of the individual correction factors was empirically determined. When the raw counts from each OSLD were adjusted for the appropriate correction factors, the analytically determined coefficient of variation was 1.8% over a range of institutional irradiation conditions that are seen at the RPC. This is reasonably consistent with the empirical observations of the RPC, where the coefficient of variation of the measured beam outputs is 1.6% (photons) and 1.9% (electrons). Conclusion: OSLD nanoDots provide sufficiently good precision for a wide range of applications, including the RPC remote monitoring program for megavoltage beams. This work was supported by PHS grant CA10953 awarded by the NIH (DHHS)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-96: An Analysis of VMAT SBRT Lung Treatment Plans

Purpose: To present an analysis of 218 lung sbrt treatment plans delivered using Varian Eclipse RapidArc software and delivered with Varian linear accelerators. Methods: A retrospective analysis of treatment plans generated using the Varian Eclipse PRO RapidArc VMAT optimization and AAA photon beam calculation algorithms was done for 218 plans delivered using Varian Trilogy and TrueBeam linear accelerators. Some of the patients were enrolled in the RTOG 0813 and RTOG 0915 lung protocols. All of the patients’ plans were optimized using the guidelines outlined by these protocols. The plans presented were normalized so that 95% of the PTV volume received 100% of the prescribed dose. Results: The dose co formality constraints from the RTOG protocols and the number of plans within those constraints were:Tumor dose between 60% of maximum dose and 90% of maximum: 218/218 = 100%.Volume of 105% tumor dose outside put less than 15% of the PTV volume: 218/218 = 100%.Maximum dose 2 cm away from PTV within protocol table guidelines: No minor deviation: 188/218 = 86.2%. No major deviation: 216/218 = 99.1%.Ratio of 50% dose volume to PTV volume less than R50 in protocol table: No minor deviation 148/218 = 67.9%. No major deviation: 213/218 = 97.7%.Percent of lung receiving 20 Gy less than 10% (no minor violation): 218/218 = 100%.99% of PTV receiving at least 90% of the tumor dose: 214/218 = 98.2%. Conclusion: Varian RapidArc VMAT can successfully deliver lung SBRT treatments as outlined in the RTOG 0813 and 0915 protocols. The largest deviations were seen in the R50 constraints for the larger PTV volumes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling

We present thermodynamic properties for liquid uranium obtained from classical molecular dynamics (MD) simulations and the first-principles theory. The coexisting phases method incorporated within MD modeling defines the melting temperature of uranium in good agreement with the experiment. The calculated melting enthalpy is in agreement with the experimental range. Classical MD simulations show that ionic contribution to the total specific heat of uranium does not depend on temperature. The density of states at the Fermi level, which is a crucial parameter in the determination of the electronic contribution to the total specific heat of liquid uranium, is calculated by ab initio all electron density functional theory (DFT) formalism applied to the atomic configurations generated by classical MD. The calculated specific heat of liquid uranium is compared with the previously calculated specific heat of solid γ-uranium at high temperatures. The liquid uranium cannot be supercooled below T sc ≈ 800 K or approximately about 645 K below the calculated melting point, although, the self-diffusion coefficient approaches zero at T D ≈ 700 K. Uranium metal can be supercooled about 1.5 times more than it can be overheated. The features of the temperature hysteresis are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Excited-state downfolding using ground-state formalisms

Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau reference determinants, paving the way for applications of quantum computing in excited-state chemistry. This study focuses on doubly excited states for which canonical equation-of-motion CC approaches struggle to describe unless one includes higher-than-double excitations. The downfolding technique results in state-specific effective Hamiltonians that, when diagonalized in their respective active spaces, provide ground- and excited-state total energies (and therefore excitation energies) comparable to high-level CC methods. The performance of this procedure is examined with doubly excited states of H 2 , Methylene, Formaldehyde, and Nitroxyl.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Nonequilibrium chiral fluid dynamics including dissipation and noise

We present a consistent theoretical approach for the study of nonequilibrium effects in chiral fluid dynamics within the framework of the linear {sigma} model with constituent quarks. Treating the quarks as an equilibrated heat bath, we use the influence functional formalism to obtain a Langevin equation for the {sigma} field. This allows us to calculate the explicit form of the damping coefficient and the noise correlators. For a self-consistent derivation of both the dynamics of the {sigma} field and the quark fluid, we have to employ the 2PI (two-particle irreducible) effective action formalism. The energy dissipation from the field to the fluid is treated in the exact formalism of the 2PI effective action where a conserved energy-momentum tensor can be constructed. We derive its form and comment on approximations generating additional terms in the energy-momentum balance of the entire system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Extracting the Galactic Center excess’ source-count distribution with neural nets

The two leading hypotheses for the Galactic Center excess (GCE) in the Fermi data are an unresolved population of faint millisecond pulsars (MSPs) and dark-matter (DM) annihilation. The dichotomy between these explanations is typically reflected by modeling them as two separate emission components. However, point sources (PSs) such as MSPs become statistically degenerate with smooth Poisson emission in the ultrafaint limit (formally where each source is expected to contribute much less than one photon on average), leading to an ambiguity that can render questions such as whether the emission is PS-like or Poissonian in nature ill defined. We present a conceptually new approach that describes the PS and Poisson emission in a unified manner and only afterwards derives constraints on the Poissonian component from the so obtained results. For the implementation of this approach, we leverage deep learning techniques, centered around a neural network-based method for histogram regression that expresses uncertainties in terms of quantiles. We demonstrate that our method is robust against a number of systematics that have plagued previous approaches, in particular DM/PS misattribution. In the Fermi data, we find a faint GCE described by a median source-count distribution (SCD) peaked at a flux of ~ 4 x 10 -11 counts cm -2 s -1 (corresponding to ~ 3-4 expected counts per PS), which would require N ~ $\mathscr{O}$(10 4 ) sources to explain the entire excess (median value N = 29,300 across the sky). Although faint, this SCD allows us to derive the constraint η ρ ≤ 66% for the Poissonian fraction of the GCE flux η ρ at 95% confidence, suggesting that a substantial amount of the GCE flux is due to PSs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

I Can’t Read All That! Improving the Usability of Semantic Models Using Concise, Ontology-Agnostic, Building-Specific Schemas

Semantic ontologies have enabled the creation of formalized, machine-readable descriptions of heterogenous building systems by providing dictionaries of well defined concepts that can be applied to model them. Within a semantic model of a particular building, a subset of an ontology's concepts may be applied in different ways to represent a particular perspective of the building's systems. How the concepts were applied can only be understood by examining the large amount of instance data within a semantic model, which leads to usability challenges. We propose a concise, ontology-agnostic method for defining building-specific schema (b-schema) graphs that summarize the structure and content of a semantic model. This approach provides a queryable and concise representation of the model's contents, separate from the instance data within a model, that can mitigate the challenges posed by the size and complexity of semantic models in processes such as visualization, querying, validation, and the use of large language models (LLMs). We validate our approach on semantic models based on the Brick and ASHRAE S223 ontologies. Results demonstrate that b-schemas significantly reduce the complexity of visual interpretation, accelerate SPARQL queries and SHACL validation, and improve LLM-based knowledge graph question answering.

Paul, Lazlo [Lawrence Berkeley National Laboratory↗
DOE OSTI2019

The 2019 Edition of the ICSBEP Handbook

Over the past several decades, innumerable experiments have been performed worldwide to support criticality safety. These experiments represent significant investment in infrastructure, expertise, and cost, and are valuable resources of data for present and future research. These valuable assets provide the basis for recording, development, and validation of methods and nuclear data [1]. If the experimental data are lost, the high cost to repeat many of these measurements would likely be prohibitive. The International Criticality Safety Benchmark Evaluation Project (ICSBEP) was established to: 1. Identify a comprehensive set of critical benchmark data and, to the extent possible, verify the data; 2. Evaluate the data and quantify overall uncertainties through various types of sensitivity analyses; 3. Compile the data into a standardized format; 4. Perform calculations of each experiment with standard criticality safety codes; and 5. Formally document the work into a single source of verified benchmark critical data. Annually, contributors from around the world continue to collaborate in the evaluation and review of select benchmark experiments for inclusion in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP Handbook) [2]. Further information regarding the ICSBEP, including highlighted criticality safety benchmark evaluations, can be found in the September and October 2003 editions of Nuclear Science and Engineering [3]. New and recently revised evaluations have been prepared for inclusion in the 2019 edition of the ICSBEP Handbook.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

The Effect of Antagonistic Behavior in Reinforcement Learning

The significant achievements of deep reinforcement learning (RL) have motivated researchers to also investigate its shortcomings. Such work has shown that typical methods in deep RL tend to produce brittle policies that overfit to the training environment. In this paper, we introduce the notion of purely antagonistic behavior in value-based agents, where the objective is not to maximize reward but to minimize the victim’s value over time. This notion is motivated by the scenario in which an antagonistic human architect, without access to the environment’s reward function, wants to build an RL agent that can impede another well-trained RL victim agent. First, we formalize a notion of antagonistic behavior in RL. Then, we provide experiments that show how a purely antagonistic agent performs compared to a well-trained victim that learns directly from the game’s rewards. Our results suggest that if one’s goal is to find vulnerabilities in well-trained agents, direct access to the environment’s rewards is not necessary, and antagonistic behavior can be measured independently from environment wins and losses.

Fujimoto, Ted C.↗
DOE OSTI2020

Relativistic configuration-interaction and many-body-perturbation-theory calculations of U i hyperfine constants

Neutral uranium (U i) is a very difficult atom for theoretical calculations due to a large number (six) of valence electrons, strong valence-valence and valence-core correlations, high density of states, and relativistic effects. Configuration-interaction many-body perturbation theory (CI-MBPT) can efficiently treat valence-core correlations and relativistic effects, but because the formalism was developed for a Dirac-Hartree-Fock (DHF) starting potential that does not contain valence electrons, quite large CI space is needed to compensate for the + 6 charge of such a potential. Much more efficient is the relativistic configuration-interaction (RCI) approach, which uses a relatively accurate starting DHF potential that includes some valence electrons to make the valence-electron Hamiltonian diagonally dominated for some states. Here we report calculations of U i hyperfine constants of several low-energy states using the RCI method with the starting potential that includes four f valence electrons. With this starting potential, it is possible to use the single-configuration approximation or small basis sets to obtain quite accurate results for hyperfine-structure constants. In fact, by scaling the nuclear magnetic moment, the agreement for five levels was within 5% and a new magnetic moment can be recommended, 0.43(2). When two states are mixed, it is difficult to predict the exact mixing fractions, so in this case we proposed a method in which the mixing fraction is found by optimization of one parameter in the MBPT correction to obtain correct g factors. The resulting hyperfine constants are significantly improved. Finally, the CI-MBPT approach was also tested, with some success for low-energy states, with the limited basis set. The methods investigated here can be further developed to include more extensive data sets to improve accuracy and can be applied to other atoms and for calculations of other properties, for example, relevant to fundamental symmetry tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

Coupled-cluster (CC) theory has become the de facto standard for high-accuracy molecular calculations, but the widely used CC and equation-of-motion (EOM) CC approaches, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger electron correlations that characterize multi-reference molecular problems. This presentation demonstrates that many of these difficulties can be addressed by exploiting the completely renormalized (CR) CC and EOMCC approaches, such as CR-CC(2,3), CR-EOMCCSD(T), and CR-EOMCC(2,3), and their local correlation counterparts applicable to systems with hundreds of atoms, and the active-space CC/EOMCC approaches, such as CCSDt and EOMCCSDt, and their extensions to valence systems via the electron-attached and ionized formalisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗