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DOE OSTI2016

PROBING THE DEEP END OF THE MILKY WAY WITH KEPLER : ASTEROSEISMIC ANALYSIS OF 854 FAINT RED GIANTS MISCLASSIFIED AS COOL DWARFS

Asteroseismology has proven to be an excellent tool to determine not only global stellar properties with good precision, but also to infer the stellar structure, dynamics, and evolution for a large sample of Kepler stars. Prior to the launch of the mission, the properties of Kepler targets were inferred from broadband photometry, leading to the Kepler Input Catalog (KIC). The KIC was later revised in the Kepler Star Properties Catalog, based on literature values and an asteroseismic analysis of stars that were unclassified in the KIC. Here, we present an asteroseismic analysis of 45,400 stars that were classified as dwarfs in the Kepler Star Properties Catalog. We found that around 2% of the sample shows acoustic modes in the typical frequency range that put them in the red-giant category rather than the cool dwarf category. We analyze the asteroseismic properties of these stars, derive their surface gravities, masses, and radii, and present updated effective temperatures and distances. We show that the sample is significantly fainter than the previously known oscillating giants in the Kepler field, with the faintest stars reaching down to a Kepler magnitude of Kp ∼ 16. We demonstrate that 404 stars are at distances beyond 5 kpc and that the stars are significantly less massive than for the original Kepler red-giant sample, consistent with a population of distant halo giants. A comparison with a galactic population model shows that up to 40 stars might be genuine halo giants, which would increase the number of known asteroseismic halo stars by a factor of 4. The detections presented here will provide a valuable sample for galactic archeology studies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Effects of Interactions Between Produced Formation Fluid and Rock Matrix on Pore Structure of Caney Shale, Southern Oklahoma

ABSTRACT: Rock-fluid interactions change properties of shales during exploitation. To investigate effects of rock-fluid interactions on pore structure of shales matrix after hydraulic fracturing, powder samples from two late Mississippian Caney Shale cores in the Ardmore Basin, southern Oklahoma, were used to react with formation produced fluid from the field in the batch reactor analysis. X-ray diffraction for mineralogy and Low-pressure nitrogen adsorption isotherms for pore structure were measured for original, after-7days, and after-30days samples. Results show that the samples consist mainly of quartz, followed by clay minerals, carbonates, and feldspar. The pore sizes of micropore (<2 nm) and mesopore (2-50 nm) increase 14%-233% due to dissolution of pyrite, feldspar, and carbonates after 7 days. Due to the transformation from smectite to illite and the increase of pore size, the specific surface area (SSA) decreases after 7-days interactions. After 30-days interactions, the micropore volume slightly increases and the mesopore and macropore volume decreases. Due to the decrease of pore size, the SSA of 30-days reacted samples increases correspondingly and is lower (for the clay-rich sample) or higher (for the calcareous sample) than that of the unreacted samples. Findings improve our understanding of dynamic alteration of shale properties during production. 1. INTRODUCTION Energy demand will continuously grow owing to the increasing global population as well as energy consumption (EIA, 2023). On the other hand, shale gas and oil reshaped the energy market in the United States, enabling the United States to become a net-export of natural gas country in 2017 (EIA, 2023). However, shale reservoirs are challenging tight formations that are still poorly understood in the extraction and production of hydrocarbons (Ross and Bustin, 2009; Curtis et al., 2012; Xiong et al., 2015, 2021a; Li Y. et al., 2016; Gong et al., 2019a; Benge et al., 2021; Awejori et al., 2022; Huang et al., 2022). One of the most challenging topics is the rock-fluid interactions post hydraulic fracturing and its subsequent impacts on the pore structures of fractured formation matrix.

Xiong, Fengyang↗

DOE OSTI2013

Performing Probabilistic Risk Assessment Through RAVEN

The Reactor Analysis and Virtual control ENviroment (RAVEN) code is a software tool that acts as the control logic driver and post-processing engine for the newly developed Thermal-Hydraulic code RELAP-7. RAVEN is now a multi-purpose Probabilistic Risk Assessment (PRA) software framework that allows dispatching different functionalities: Derive and actuate the control logic required to simulate the plant control system and operator actions (guided procedures), allowing on-line monitoring/controlling in the Phase Space Perform both Monte-Carlo sampling of random distributed events and Dynamic Event Tree based analysis Facilitate the input/output handling through a Graphical User Interface (GUI) and a post-processing data mining module

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Microcanonical Hamiltonian Monte Carlo

We develop Microcanonical Hamiltonian Monte Carlo (MCHMC), a class of models that follow fixed energy Hamiltonian dynamics, in contrast to Hamiltonian Monte Carlo (HMC), which follows canonical distribution with different energy levels. MCHMC tunes the Hamiltonian function such that the marginal of the uniform distribution on the constant-energy-surface over the momentum variables gives the desired target distribution. We show that MCHMC requires occasional energy-conserving billiard-like momentum bounces for ergodicity, analogous to momentum resampling in HMC. We generalize the concept of bounces to a continuous version with partial direction preserving bounces at every step, which gives energy-conserving underdamped Langevin-like dynamics with non-Gaussian noise (MCLMC). MCHMC and MCLMC exhibit favorable scalings with condition number and dimensionality. We develop an efficient hyperparameter tuning scheme that achieves high performance and consistently outperforms NUTS HMC on several standard benchmark problems, in some cases by orders of magnitude.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

The Innograph irradiations; HTR graphite material properties from 0 to 25 DPA - 18541

In the fifth, sixth, and seventh Framework Program of the European Commission, the Nuclear Research and Consultancy Group (NRG) have conducted a large graphite irradiation program for the development of High Temperature Reactor technology. The graphite irradiation program comprises five irradiations executed in the High Flux Reactor (HFR) in Petten, resulting in design curves at irradiation temperatures between 650 deg. C and 950 deg. C. The neutron doses of these irradiations, called INNOGRAPH, range from 1 dpa to 23 dpa. The irradiation facilities contained present day available graphite grades: NBG-10, NBG-17, NBG-18, NBG-20, NBG-25, PCEA, PPEA, PCIB, LPEB, IG-110 and IG-430. The post-irradiation examination of the INNOGRAPH samples is focused on dimensional changes, dynamic Young s modulus, coefficient of thermal expansion (CTE) and coefficient of thermal conductivity. Irradiation behaviour of HTR candidate graphite grades are compared with respect to manufacturing process and raw coke material. Accuracy and reliability of irradiation parameters and post irradiation examination methods are essential for safety and performance relevant material property determination, in particular for probabilistic material behaviour such as graphite. Considerations on quality requirements with regards to graphite material property determination are therefore included in the paper. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

Quality Control Analysis in Real-time (QC-ART): A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data

Liquid chromatography-mass spectrometry (LC-MS)-based proteomics studies of large sample cohorts can easily require from months to years to complete. Acquiring consistent, high-quality data in such large-scale studies is challenging because of normal variations in instrumentation performance over time, as well as artifacts introduced by the samples themselves, such as those due to collection, storage and processing. Existing quality control methods for proteomics data primarily focus on post-hoc analysis to remove low-quality data that would degrade downstream statistics; they are not designed to evaluate the data in near real-time, which would allow for interventions as soon as deviations in data quality are detected. In addition to flagging analyses that demonstrate outlier behavior, evaluating how the data structure changes over time can aide in understanding typical instrument performance or identify issues such as a degradation in data quality due to the need for instrument cleaning and/or re-calibration. To address this gap for proteomics, we developed Quality Control Analysis in Real-Time (QC-ART), a tool for evaluating data as they are acquired in order to dynamically flag potential issues with instrument performance or sample quality. QC-ART has similar accuracy as standard post-hoc analysis methods with the additional benefit of real-time analysis. We demonstrate the utility and performance of QC-ART in identifying deviations in data quality due to both instrument and sample issues in near real-time for LC-MS-based plasma proteomics analyses of a sample subset of The Environmental Determinants of Diabetes in the Young cohort. We also present a case where QC-ART facilitated the identification of oxidative modifications, which are often underappreciated in proteomic experiments.

Stanfill, Bryan A.↗

DOE OSTI2021

Experimental study of three-dimensional CO 2 -water drainage and fracture-matrix interactions in fractured porous media

Estimation of CO 2 storage capacity in fractured porous reservoirs requires a better understanding of the CO 2 -water flow fundamentals in fracture-matrix systems. There are few core-flood experiments on three-dimensional CO 2 -water drainage in a fracture-matrix system, yet none have examined the impacts of the capillary continuity of fractures and fracture-matrix interactions. In this study, twelve drainage experiments were conducted in four fracture-matrix columns, each comprising a vertical stack of a cylindrical rock core, a filter paper serving as an analogue to a horizontal fracture, and a ceramic plate. Here, the core sample was surrounded by open space at the top and circumferential sides to model fractures, allowing for 3-D CO 2 -water drainage in the rock core and displaced water draining across the horizontal fracture. X-ray computed tomography was conducted to visualize the dynamic invasion/drainage processes in four rock core samples showing contrasts in anisotropy, permeability, and heterogeneity. Experimental results show (1) the equilibrium CO 2 saturations in the rock matrix vary from 0.10 to 0.60 at controlled capillary pressures up to 200 kPa, (2) the CO 2 saturations in the matrix increase with water saturation in the horizontal fracture resulting in better capillary continuity for water to drain across the fracture, and (3) the fracture water saturation can be enhanced by the non-uniform fracture capillary pressure and countercurrent flow of CO 2 and water across the fracture-matrix interface. In the case of high fracture water saturation, matrix CO 2 saturation largely depends on matrix anisotropy and heterogeneity. The core-scale experimental results contribute to understand the fracture-matrix interactions and CO 2 storage efficiency in fractured porous media.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Rotation curves and dynamical masses of MaNGA barred galaxies

In this paper we analyse a sample of 46 barred galaxies of MaNGA. Our goal is to investigate the stellar kinematics of these galaxies and obtain their rotation curves. Additionally, we aim to derive the total stellar and dynamical masses, as well as the maximum rotation velocity, in order to examine their distributions and scaling relations. Using the Pipe3D dataproducts publicly available we obtained the rotation curves, which were fitted considering two components of an axisymmetric Miyamoto–Nagai gravitational potential. We found a wide range of the maximum rotation velocities (117–340 ${\rm km\, s^{-1}}$), with a mean value of 200 ${\rm km\, s^{-1}}$. In addition we found that the total stellar and dynamical masses are in the range of log(M star /M ⊙ ) = 10.1−11.5, with a mean value of log(M star /M ⊙ ) = 10.8, and log(M dyn /M ⊙ ) = 10.4−12.0, with a mean value of log(M dyn /M ⊙ ) = 11.1, respectively. We found a strong correlation between dynamical mass and maximum velocity, between maximum velocity and magnitude, and between stellar mass and maximum velocity. According to these results, barred galaxies exhibit similar behaviour to that of normal spiral galaxies with respect to these relations, as well as in terms of the distribution of their dynamical mass and maximum rotation velocity. However, we found that the distribution of stellar masses of barred galaxies is statistically different from other samples including non-barred galaxies. Finally, analysing the galaxies that show nuclear activity, we find no difference with the rotation curves of normal galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Efficient Quantum Gibbs Samplers with Kubo–Martin–Schwinger Detailed Balance Condition

Lindblad dynamics and other open-system dynamics provide a promising path towards efficient Gibbs sampling on quantum computers. In these proposals, the Lindbladian is obtained via an algorithmic construction akin to designing an artificial thermostat in classical Monte Carlo or molecular dynamics methods, rather than being treated as an approximation to weakly coupled system-bath unitary dynamics. Recently, Chen, Kastoryano, and Gilyén (arXiv:2311.09207) introduced the first efficiently implementable Lindbladian satisfying the Kubo–Martin–Schwinger (KMS) detailed balance condition, which ensures that the Gibbs state is a fixed point of the dynamics and is applicable to non-commuting Hamiltonians. This Gibbs sampler uses a continuously parameterized set of jump operators, and the energy resolution required for implementing each jump operator depends only logarithmically on the precision and the mixing time. In this work, we build upon the structural characterization of KMS detailed balanced Lindbladians by Fagnola and Umanità, and develop a family of efficient quantum Gibbs samplers using a finite set of jump operators (the number can be as few as one), akin to the classical Markov chain-based sampling algorithm. Compared to the existing works, our quantum Gibbs samplers have a comparable quantum simulation cost but with greater design flexibility and a much simpler implementation and error analysis. Moreover, it encompasses the construction of Chen, Kastoryano, and Gilyén as a special instance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2011

Metal Speciation in Landfill Leachates with a Focus on the Influence of Organic Matter

This study characterizes the heavy-metal content in leachates collected from eight landfills in France. In order to identify heavy metal occurrence in the different size fractions of leachates, a cascade filtration protocol was applied directly in the field, under a nitrogen gas atmosphere to avoid metal oxidation. The results of analyses performed on the leachates suggest that most of the metals are concentrated in the <30 kDa fraction, while lead, copper and cadmium show an association with larger particles. Initial speciation calculations, without considering metal association with organic matter, suggest that leachate concentrations in lead, copper, nickel and zinc are super-saturated with respect to sulphur phases. Speciation calculations that account for metal complexation with organic matter, considered as fulvic acids based on C1(s) NEXAFS spectroscopy, show that this mechanism is not sufficient to explain such deviation from equilibrium conditions. It is therefore hypothesized that the deviation results also from the influence of biological activity on the kinetics of mineral phase precipitation and dissolution, thus providing a dynamic system. The results of chemical analyses of sampled fluids are compared with speciation calculations and some implications for the assessment of metal mobility and natural attenuation in a context of landfill risk assessment are discussed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Shock Response of Commercial Purity Polycrystalline Magnesium Under Uniaxial Strain at Elevated Temperatures

Here, results of plate impact experiments designed to investigate the onset of incipient plasticity in commercial purity polycrystalline magnesium (99.9%) under weak uniaxial strain compression and elevated temperatures up to melt are presented. The dynamic stress at yield and post yield of magnesium, as inferred from the measured normal component of the particle velocity histories at the free (rear) surface of the target plate, are observed to decrease progressively with increasing test temperatures in the range from 23 to 500 °C. At (higher) test temperatures in the range 500–610 °C, the rate of decrease of dynamic stress with temperature at yield and post-yield in the sample is observed to weaken. At still higher test temperatures (617 and 630 °C), a dramatic increase in dynamic yield as well as flow stress is observed indicating a change in dominant mechanism of plastic deformation as the sample approaches the melt point of magnesium at strain rates of ~105/s. In addition to these measurements at the wavefront, the plateau region of the free surface particle velocity profiles indicates that the longitudinal (plastic) impedance of the magnesium samples decreases continuously as the sample temperatures are increased from room to 610 °C, and then reverses trend (indicating increasing material longitudinal impedance/ strength) as the sample temperatures are increased to 617 and 630 °C. Lastly, electron back scattered diffraction analysis of the as-received and annealed pre-test magnesium samples reveal grain coarsening as well as grain re-orientation to a different texture during the heating process of the samples.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Dynamics of confined reactive water in Smectic clay-zeolite composites.

The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting many processes on a global scale, including radioactive waste containment, desalination, and enhanced oil recovery. Large-scale atomic models of freely diffusing multilayer smectite particles at low hydration confined in a silicalite cage are used to investigate water dynamics in the composite environment with the ReaxFF reactive force field over a temperature range of 300 647 K. The reactive capability of the force field enabled a range of relevant surface chemistry to emerge, including acid/base equilibria in the interlayer calcium hydrates and silanol formation on the edges of the clay and inner surface of the zeolite housing. After annealing, the resulting clay models exhibit both mono- and bilayer hydration structures. Clay surface hydration redistributed markedly and yielded to silicalite water loading. We find that the absolute rates and temperature dependence of water dynamics compare well to neutron scattering data and pulse field gradient measures from relevant samples of Ca-montmorillonite and silicalite, respectively. Within an atomistic, reactive context, our results distinguish water dynamics in the interlayer Ca(OH)2 nH2O environment from water flowing over the clay surface, and from water diffusing within silicalite. We find that the diffusion of water when complexed to Ca hydrates is considerably slower than freely diffusing water over the clay surface, and the reduced mobility is well described by a difference in the Arrhenius pre-exponential factor rather than a change in activation energy.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Bifurcation, chaos, and scan instability in dynamic atomic force microscopy

The dynamical motion at any point on the cantilever of an atomic force microscope can be expressed quite generally as a superposition of simple harmonic oscillators corresponding to the vibrational modes allowed by the cantilever shape. Central to the dynamical equations is the representation of the cantilever-sample interaction force as a polynomial expansion with coefficients that account for the interaction force “stiffness,” the cantilever-to-sample energy transfer, and the displacement amplitude of cantilever oscillation. Renormalization of the cantilever beam model shows that for a given cantilever drive frequency cantilever dynamics can be accurately represented by a single nonlinear mass-spring model with frequency-dependent stiffness and damping coefficients [S. A. Cantrell and J. H. Cantrell, J. Appl. Phys. 110, 094314 (2011)]. Application of the Melnikov method to the renormalized dynamical equation is shown to predict a cascade of period doubling bifurcations with increasing cantilever drive force that terminates in chaos. The threshold value of the drive force necessary to initiate bifurcation is shown to depend strongly on the cantilever setpoint and drive frequency, effective damping coefficient, nonlinearity of the cantilever-sample interaction force, and the displacement amplitude of cantilever oscillation. The model predicts the experimentally observed interruptions of the bifurcation cascade for cantilevers of sufficiently large stiffness. Operational factors leading to the loss of image quality in dynamic atomic force microscopy are addressed, and guidelines for optimizing scan stability are proposed using a quantitative analysis based on system dynamical parameters and choice of feedback loop parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Stress-induced hydrogen self-trapping in tungsten

The molecular dynamics simulations of trapping of hydrogen atoms in tungsten are presented. The simulations reveal formation of platelet-like structures of self-trapped hydrogen induced by stresses in tungsten, in particular, those produced by dislocations, at the interstitial hydrogen concentrations ~0.3-1 at.%. The spontaneous hydrogen platelet formation in absence of dislocations and external stresses has been also observed at the higher hydrogen concentrations ~10 at.%. It is shown that the platelets can retain substantial quantities of hydrogen, exceeding trapping capacity of other non-cavity defects in tungsten. The properties of the hydrogen latelets formed in tungsten under various conditions are assessed and a formation mechanism is proposed. A model of hydrogen retention by the dislocation-induced structures is also presented, which describes retained quantities and outgassing dynamics of hydrogen in plasma exposed tungsten samples.

08 HYDROGEN↗

DOE OSTI2020

Particlization in fluid dynamical simulations of heavy-ion collisions: The IS3D module

The IS3D particlization module simulates the emission of hadrons from heavy-ion collisions via Monte-Carlo sampling of the Cooper–Frye formula which converts fluid dynamical information into local phase-space distributions for hadrons. The code package includes multiple choices for the non-equilibrium correction to these distribution functions: the 14-moment approximation, first-order Chapman–Enskog expansion, and two types of modified equilibrium distributions. This makes it possible to explore to what extent heavy-ion experimental data are sensitive to different choices for δf n , presently the main source of theoretical uncertainty in the particlization stage. Here, we validate our particle sampler with a high degree of precision by generating several million hadron emission events from a longitudinally boost-invariant hypersurface and comparing the event-averaged particle spectra and space–time distributions to the Cooper–Frye formula.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Predicting proton titration in cationic micelle and bilayer environments

Knowledge of the protonation behavior of pH-sensitive molecules in micelles and bilayers has significant implications in consumer product development and biomedical applications. However, the calculation of pK{sub a}’s in such environments proves challenging using traditional structure-based calculations. Here we apply all-atom constant pH molecular dynamics with explicit ions and titratable water to calculate the pK{sub a} of a fatty acid molecule in a micelle of dodecyl trimethylammonium chloride and liquid as well as gel-phase bilayers of diethyl ester dimethylammonium chloride. Interestingly, the pK{sub a} of the fatty acid in the gel bilayer is 5.4, 0.4 units lower than that in the analogous liquid bilayer or micelle, despite the fact that the protonated carboxylic group is significantly more desolvated in the gel bilayer. This work illustrates the capability of all-atom constant pH molecular dynamics in capturing the delicate balance in the free energies of desolvation and Coulombic interactions. It also shows the importance of the explicit treatment of ions in sampling the protonation states. The ability to model dynamics of pH-responsive substrates in a bilayer environment is useful for improving fabric care products as well as our understanding of the side effects of anti-inflammatory drugs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Second Target Station Project (CHESS Technical Report)

CHESS is a direct geometry neutron spectrometer designed to detect and analyze weak signals intrinsic to small cross-sections (e.g., small mass, small magnetic moments or neutron absorbing materials). This instrument is optimized to enable unprecedented characterization of quantum materials, spin liquids, thermoelectric and battery materials, liquids, and soft matter. The ability to simultaneously measure dynamic processes over a wide energy range for very small samples will make CHESS the spectrometer of choice for the initial exploration of new materials. The broad dynamic range will also be well matched to measurements of relaxation processes and excitations in soft and biological matter. The 15 Hz repetition rate of STS enables use of multiple incident energies within a single source pulse, greatly expanding the information gained in a single experiment. An essential feature of CHESS is the capability for polarization analysis to separate nuclear from magnetic scattering or coherent from incoherent scattering in hydrogenous materials, and better understanding spin-anisotropic correlations. This instrument will employ advanced sample environments such as high-pressure cells, dilution refrigerators, high field cryo-magnets and polarization devices, as well as combinations of these, to solve problems at the forefront of materials research. CHESS will be one of the flagship spectrometers of the Second Target Station (STS), providing world leading capabilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Scaling of Imbibition Front Dynamics in Heterogeneous Porous Media

Here we report a quantitative study on the dynamics of countercurrent imbibition in fractured rock samples with the application of CO 2 geosequestration, as the rock matrix is saturated with CO 2 and brine exists in the adjacent microfracture. Direct pore-scale simulations of spontaneous and forced imbibition in a three-dimensional heterogeneous porous matrix enable us to capture the effect of microscopic properties on the imbibition dynamics as these pore-level descriptions are ignored in the existing coarse-grained models. We have established new scaling classes for the propagation of the center of mass of the imbibition front and fluid-fluid interface broadening. It has become evident that the wettability is a major factor which leads to anomalies in these scaling laws. While the governing capillarity under the water-wet condition induces fast roughening dynamics of the interface, the adverse effect of capillary pressure under the intermediate-wet condition leads to a damping effect on the imbibition front fluctuations.

58 GEOSCIENCES↗