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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

Progress Report on Graphite-Salt Interaction Studies (FY21)

This report summarizes the activities performed in FY21 to investigate the interactions between nuclear graphite and molten salts, such as FLiNaK. First, building on last year’s achievements, the team improved the procedure for measurements on pressurized salt intrusion in nuclear graphite and performed new experiments at variable pressures with specimens of different sizes and shapes. Additionally, the team actively provided suggestions and comments for ASTM D8091, Standard Guide for Impregnation of Graphite with Molten Salts , which came up for periodic revision in 2021. Second, the team expanded its capabilities to further characterize salt-impregnated graphite by procuring and installing a laser-induced breakdown spectroscopy (LIBS) instrument capable of producing a 3D chemical composition of a surface and subsurface region of specimens. A methodology for accurately analyzing information was developed, and a manuscript was submitted for publication. The LIBS instrument sample cell is sealed in controlled inert atmosphere, which is an advantage for using humidity-sensitive samples and Be-contaminated samples. This aligns with the team’s effort to expand the capabilities of handling FLiBe and Becontaining materials in two newly installed glovebox units. Third, the team performed preliminary tribology tests for pebble graphite wear in contact with stainless steel in dry state and in molten salt at high temperature. These tests are needed to establish the baseline for the wear of pebble graphite by friction against metallic walls. The friction and wear of pebbles in the fluoride salt-cooled hightemperature reactor are expected to generate dust, which is a concern for other components’ properties and safe reactor operation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Valuing catastrophe bonds involving correlation and CIR interest rate model

Natural catastrophes lead to problems of insurance and reinsurance industry. Classic insurance mechanisms are often inadequate for dealing with consequences of catastrophic events. Therefore, new financial instruments, including catastrophe bonds (cat bonds), were developed. In this paper we price the catastrophe bonds with a generalized payoff structure, assuming that the bondholder’s payoff depends on an underlying asset driven by a stochastic jump-diffusion process. Simultaneously, the risk-free spot interest rate has also a stochastic form and is described by the multi-factor Cox–Ingersoll–Ross model. We assume the possibility of correlation between the Brownian part of the underlying asset and the components of the interest rate model. Using stochastic methods, we prove the valuation formula, which can be applied to the cat bonds with various payoff functions. We use adaptive Monte Carlo simulations to analyze the numerical properties of the obtained pricing formula for various settings, including some similar to the practical cases.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Gender Equity and Mainstreaming in Renewable Energy Policies - Empowering Women in the Energy Value Chain in the Economic Community of West African States (ECOWAS)

Using practice theories as the analytical framework, this paper assesses the potential of the Economic Community of West African States' (ECOWAS) first ever regional policy on Gender Mainstreaming in Energy Access to produce the desired behavioral changes envisioned. The policy came to fruition after a multi-year, multi-stakeholder effort of research, advocacy, and consensus building; all spearheaded by an institution of the community, the ECOWAS Centre for Renewable Energy and Energy Efficiency (ECREEE). The success of the ECOWAS policy has led to the development of a related regional level legal instrument, monitoring protocols, institutional evolutions, as well as replication efforts in other African regions. The policy's provisions were aimed at changing the mind-sets and, eventually, behaviors of people concerned and were designed in order to increase its chances of successful implementation; however, the onus lies on the constituent governments of the community to provide incentives for its full and effective implementation in order to guarantee its success.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Advances in in situ/operando techniques for catalysis research: enhancing insights and discoveries

Abstract Catalysis research has witnessed remarkable progress with the advent of in situ and operando techniques. These methods enable the study of catalysts under actual operating conditions, providing unprecedented insights into catalytic mechanisms and dynamic catalyst behavior. This review discusses key in situ techniques and their applications in catalysis research. Advances in in situ electron microscopy allow direct visualization of catalysts at the atomic scale under reaction conditions. In situ spectroscopy techniques like X-ray absorption spectroscopy and nuclear magnetic resonance spectroscopy can track chemical states and reveal transient intermediates. Synchrotron-based techniques offer enhanced capabilities for in situ studies. The integration of in situ methods with machine learning and computational modeling provides a powerful approach to accelerate catalyst optimization. However, challenges remain regarding radiation damage, instrumentation limitations, and data interpretation. Overall, continued development of multi-modal in situ techniques is pivotal for addressing emerging challenges and opportunities in catalysis research and technology.

Chen, Linfeng↗

DOE OSTI2015

Achieving CO 2 reductions in Colombia: Effects of carbon taxes and abatement targets

In this paper we investigate CO 2 emission scenarios for Colombia and the effects of implementing carbon taxes and abatement targets on the energy system. By comparing baseline and policy scenario results from two integrated assessment partial equilibrium models TIAM-ECN and GCAM and two general equilibrium models Phoenix and MEG4C, we provide an indication of future developments and dynamics in the Colombian energy system. Currently, the carbon intensity of the energy system in Colombia is low compared to other countries in Latin America. However, this trend may change given the projected rapid growth of the economy and the potential increase in the use of carbon-based technologies. Climate policy in Colombia is under development and has yet to consider economic instruments such as taxes and abatement targets. This paper shows how taxes or abatement targets can achieve significant CO 2 reductions in Colombia. Though abatement may be achieved through different pathways, taxes and targets promote the entry of cleaner energy sources into the market and reduce final energy demand through energy efficiency improvements and other demand-side responses. The electric power sector plays an important role in achieving CO 2 emission reductions in Colombia, through the increase of hydropower, the introduction of wind technologies, and the deployment of biomass, coal and natural gas with CO 2 capture and storage (CCS). Uncertainty over the prevailing mitigation pathway reinforces the importance of climate policy to guide sectors toward low-carbon technologies. This paper also assesses the economy-wide implications of mitigation policies such as potential losses in GDP and consumption. As a result, an assessment of the legal, institutional, social and environmental barriers to economy-wide mitigation policies is critical yet beyond the scope of this paper.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Isotropic nanocrystalline Sm(Fe,Co) 11.3 Ti 0.7 magnets modified with B and Zr

Rare-earth-lean Sm(Fe,Co,Ti) 12 alloys with the ThMn 12 crystal structure and less than one Ti atom per formula unit have the potential of exceptionally powerful permanent magnets, but all prior attempts to develop high coercivity in bulk alloys, especially coercivity combined with crystallographic texture, have fallen short of the expectations. This study was aimed at improvement of the currently best Sm(Fe,Co,Ti) 12 magnets prepared through melt-spinning which are inherently isotropic. Modifications of the alloys with B and Zr, already demonstrated in earlier studies to be effective separately, have been implemented simultaneously. Here, a systematic study of Sm 1.1-x (Fe,Co) 11.3-y Ti 0.7 B y alloys melt-spun at a tangential speed of 50 m/s and annealed at 600–950 °C allowed for monitoring the continuous evolution of the two consecutive crystal structures, those of the TbCu 7 and ThMn 12 types. Zirconium was found to facilitate the formation of the 1:12 structure at the expense of the 1:7, whereas boron has the opposite effect, at certain concentrations completely suppressing the 1:12. When the two alloying elements are introduced simultaneously, they inhibit growth of the 1:12 crystallites at annealing temperatures higher than 800 °C, thus allowing for the development of a higher coercivity. Because of instrumental limitations, bulk magnets were prepared through a two-step process – compaction of the melt-spun ribbons at 650 °C and additional treatment at a higher temperature – and they were characterized by a reduced, 90–93%, density. Nevertheless, an isotropic Sm 0.9 Zr 0.2 (Fe,Co) 10.8 Ti 0.7 B 0.5 magnet exhibited fair values of the remanence (7.4 kG), maximum energy product (8.5 MGOe) and coercivity (5.4 kOe), as well as high Curie temperature of 525 °C and remarkably small temperature coefficient of the coercivity, -0.25%/°C.

36 MATERIALS SCIENCE↗

DOE OSTI2021

The Illumination of Thunderclouds by Lightning: 4. Volumetric Thunderstorm Imagery

Optical instruments such as the Geostationary Lightning Mapper (GLM) detect lightning based on transient changes in cloud illumination. The horizontal location of lightning is determined from the coordinates of the pixels on the imaging array illuminated during the flash. However, the vertical position of the lightning pulses (approximated by GLM “groups”) below the cloud top cannot be routinely measured from a single space-based instrument. In our prior work, we have developed a machine learning algorithm that can infer optical source altitude for a given pulse based on how the optical energy is distributed across the group footprint and the local Advanced Baseline Imager Cloud-Top Height (CTH). In this fourth part of our thundercloud illumination study, we leverage these source altitudes to generate volumetric GLM imagery of a Colombia thunderstorm. We find that 3D versions of the current GLM meteorological imagery products (that describe thunderstorm kinematics) and thundercloud imagery products (that depict how the flashes appear from space) provide additional insights into lightning activity in the thunderstorm that are lost in the vertical integration used to generate the current 2D GLM gridded products. This new volumetric imaging capability provides a more comprehensive picture of where lightning occurs in the storm, how its physical characteristics vary across three-dimensional space, and how its optical emissions interact with surrounding the cloud medium.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

BeyondPlanck: V. Minimal ADC Corrections for Planck LFI

We describe the correction procedure for Analog-to-Digital Converter (ADC) differential non-linearities (DNL) adopted in the Bayesian end-to-end BEYONDPLANCK analysis framework. This method is nearly identical to that developed for the official Planck Low Frequency Instrument (LFI) Data Processing Center (DPC) analysis, and relies on the binned rms noise profile of each detector data stream. However, rather than building the correction profile directly from the raw rms profile, we first fit a Gaussian to each significant ADC-induced rms decrement, and then derive the corresponding correction model from this smooth model. The main advantage of this approach is that only samples which are significantly affected by ADC DNLs are corrected, as opposed to the DPC approach in which the correction is applied to all samples, filtering out signals not associated with ADC DNLs. The new corrections are only applied to data for which there is a clear detection of the non-linearities, and for which they perform at least comparably with the DPC corrections. Out of a total of 88 LFI data streams (sky and reference load for each of the 44 detectors) we apply the new minimal ADC corrections in 25 cases, and maintain the DPC corrections in 8 cases. All these corrections are applied to 44 or 70 GHz channels, while, as in previous analyses, none of the 30 GHz ADCs show significant evidence of non-linearity. By comparing the BEYONDPLANCK and DPC ADC correction methods, we estimate that the residual ADC uncertainty is about two orders of magnitude below the total noise of both the 44 and 70 GHz channels, and their impact on current cosmological parameter estimation is small. However, we also show that non-idealities in the ADC corrections can generate sharp stripes in the final frequency maps, and these could be important for future joint analyses with the Planck High Frequency Instrument (HFI), Wilkinson Microwave Anisotropy Probe (WMAP), or other datasets. We therefore conclude that, although the existing corrections are adequate for LFI-based cosmological parameter analysis, further work on LFI ADC corrections is still warranted.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Impact of Numerical Hydrodynamics in Turbulent Mixing Transition Simulations

Underresolved simulations are unavoidable in high Reynolds (Re) and Mach (Ma) number turbulent flow applications at scale. Implicit large-Eddy simulation (ILES) often becomes the effective strategy to capture the dominating effects of convectively driven flow instabilities. We evaluate the impact of three distinct numerical strategies in simulations of transition and turbulence decay with ILES: the Harten–Lax–van Leer (HLL) Riemann solver applying Strang splitting and a Lagrange-plus-Remap formalism to solve the directional sweep—denoted split; the Harten–Lax–Van Leer-Contact (HLLC) Riemann solver using a directionally unsplit strategy and parabolic reconstruction—denoted unsplit; and the HLLC Riemann solver using unsplit and a low-Ma correction (LMC)—denoted unsplit*. Three case studies are considered: (1) a shock tube problem prototyping shock-driven turbulent mixing, (2) the Taylor–Green Vortex (TGV) prototyping transition to turbulence, and, (3) an homogeneous isotropic turbulence (HIT) case, focusing on the impact of discretization on transition and decay from fixed well-characterized initial conditions. Significantly more accurate predictions are provided by the unsplit schemes, in particular, when augmented with the LMC. For given resolution, only the unsplit schemes predict the turbulent mixing transition after reshock observed in the shock tube experiments. Relevant comparisons of ILES based on Euler and Navier–Stokes equations addressing potential occurrence of low-Re regimes in the applications are presented. Unsplit schemes are instrumental in allowing to capture the spatial development of the TGV flow and its validation at prescribed Re with significantly less resolution. HIT analysis confirms higher simulated turbulence Re and increased small-scale content associated with the unsplit discretizations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Strong-coupling quantum dot microscope

Here, we report the development and fabrication of a novel cryogenic instrument, a scanning quantum dot microscope (SQDM), capable of positioning a quantum dot to within tunneling range of a sample surface. The microscope is strong-coupling in the sense that electron wavefunctions in the quantum dot can directly overlap with electron wavefunctions in the sample, in contrast to probes based on electric-field coupling. The SQDM consists of a sharp glass probe with two asymmetric electrodes leading to an aluminum quantum dot at the apex. One electrode is capacitively coupled to the quantum dot, while the other lead is connected to the dot via a tunneling junction. A charge sensing circuit constructed from a high-electron-mobility transistor is attached to the capacitance lead to measure the charge state of the dot. The last key feature of the design is a tilted-apex geometry. This design feature, in conjunction with the capacitive sensing scheme, results in a robust quantum-dot probe capable of operating within angstrom distances of the sample surface while protecting the single tunnel junction responsible for electron transport onto the quantum dot. We demonstrate that our instrument can detect single-electron tunneling events and can also be operated as a standard scanning tunneling microscope capable of nanometer-scale resolution of the surface topography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Conception of broadband stigmatic high-resolution spectrometers for the soft X-ray range

We formulate an approach to the development of stigmatic high-resolution spectral instruments for the soft X-ray range (λ ≤ 300 Å), which is based on the combined operation of normalincidence multilayer mirrors (including broadband aperiodic ones) and grazing-incidence reflection gratings with nonequidistant grooves (so-called VLS gratings). A concave multilayer mirror serves to produce a slightly astigmatic image of the radiation source (for instance, an entrance slit), and the diffraction grating produces a set of its dispersed stigmatic spectral images. The width of the operating spectral region is determined by the aperiodic structure of the multilayer mirror and may range up to an octave in wavelength. (laser applications and other topics in quantum electronics)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Highly functionalized organic nitrates in the southeast United States: Contribution to secondary organic aerosol and reactive nitrogen budgets

Significance We present online field observations of the speciated molecular composition of organic nitrates in ambient atmospheric particles utilizing recently developed high-resolution MS-based instrumentation. We find that never-before-identified low-volatility organic species, which are highly functionalized, explain a major fraction of the total particle nitrate mass measured by the traditional aerosol mass spectrometer. An observationally constrained box model shows that these organic nitrates are likely derived from oxidation of biogenic hydrocarbons and persist in the particle phase for only a few hours. Given their high rate of loss, their fates have significant implications for the budgets of secondary organic aerosol particles and nitrogen oxides but are currently unknown.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Towards real-time monitoring: data assimilated time-lapse full waveform inversion for seismic velocity and uncertainty estimation

SUMMARY Rapid development of time-lapse seismic monitoring instrumentations has made it possible to collect dense time-lapse data for tomographically retrieving time-lapse (even continuous) images of subsurface changes. While traditional time-lapse full waveform inversion (TLFWI) algorithms are designed for sparse time-lapse surveys, they lack of effective temporal constraint on time-lapse data, and, more importantly, lack of the uncertainty estimation of the TLFWI results that is critical for further interpretation. Here, we propose a new data assimilation TLFWI method, using hierarchical matrix powered extended Kalman filter (HiEKF) to quantify the image uncertainty. Compared to existing Kalman filter algorithms, HiEKF allows to store and update a data-sparse representation of the cross-covariance matrices and propagate model errors without expensive operations involving covariance matrices. Hence, HiEKF is computationally efficient and applicable to 3-D TLFWI problems. Then, we reformulate TLFWI in the framework of HiEKF (termed hereafter as TLFWI-HiEKF) to predict time-lapse images of subsurface spatiotemporal velocity changes and simultaneously quantify the uncertainty of the inverted velocity changes over time. We demonstrate the validity and applicability of TLFWI–HiEKF with two realistic CO2 monitoring models derived from Frio-II and Cranfield CO2 injection sites, respectively. In both 2-D and 3-D examples, the inverted high-resolution time-lapse velocity results clearly reveal a continuous velocity reduction due to the injection of CO2. Moreover, the accuracy of the model is increasing over time by assimilating more time-lapse data while the standard deviation is decreasing over lapsed time. We expect TLFWI-HiEKF to be equipped with real-time seismic monitoring systems for continuously imaging the distribution of subsurface gas and fluids in the future large-scale CO2 sequestration experiments and reservoir management.

58 GEOSCIENCES↗

DOE OSTI2023

A MHz X-ray diffraction set-up for dynamic compression experiments in the diamond anvil cell

An experimental platform for dynamic diamond anvil cell (dDAC) research has been developed at the High Energy Density (HED) Instrument at the European X-ray Free Electron Laser (European XFEL). Advantage was taken of the high repetition rate of the European XFEL (up to 4.5 MHz) to collect pulse-resolved MHz X-ray diffraction data from samples as they are dynamically compressed at intermediate strain rates (≤10 3 s −1 ), where up to 352 diffraction images can be collected from a single pulse train. The set-up employs piezo-driven dDACs capable of compressing samples in ≥340 µs, compatible with the maximum length of the pulse train (550 µs). Results from rapid compression experiments on a wide range of sample systems with different X-ray scattering powers are presented. A maximum compression rate of 87 TPa s −1 was observed during the fast compression of Au, while a strain rate of ∼1100 s −1 was achieved during the rapid compression of N 2 at 23 TPa s −1 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Challenges and Opportunities in Turning Large U.S. Archives of Analog Seismograms into a Modern Usable Resource

Abstract Quantitative seismology is based firmly on the analysis of actual ground motions, and the transition to digital recording in the 1980s enabled sophisticated new capabilities to extract useful results from waveforms. With some effort, these tools can also be applied to analog records. Focusing on assets available within U.S. institutions, we review the necessary steps and the challenges in enabling “data rescue”—that is, preserving the scientific information latent in large analog seismogram archives and making it usable. They include: determining what assets are available (the analog seismogram archives held by various institutions, with associated metadata on instrument responses, station locations, and timing information); developing a consensus on the top level of a triage process (which analog records most definitely should be rescued?); deciding the level of quality needed in copying original seismograms to media suitable for digitizing; assessing the relative merits of scanning and digitizing; and, the need for a community service in distributing scans and digital records, as they accumulate. The necessary level of effort can benefit from practical experience. For example, specific studies have used digitized versions of analog recordings to model earthquake sources and assess seismic hazard. Other studies have used them to gain experience with nuclear explosion signals recorded at regional distances, noting that regional signals enable explosions to be monitored down to levels much lower than those attainable teleseismically. The opportunities presented by large archives of analog seismograms include the insights they present to current and future seismologists studying earthquakes and explosions, into the practical areas of assessing seismic hazard, monitoring for test ban compliance down to low explosion yields—and prompt characterization of actual explosions should they occur, as well the traditional academic pursuit of a better understanding of earthquake physics.

Geochemistry & Geophysics↗

DOE OSTI2019

Leveraging Connections 2018 Progress Report

This 2018 progress report contains a list of Los Alamos National Laboratory's top innovations of the time, including: Inventing - Los Alamos National Laboratory has been inventing for the past 75 years to accomplish the difficult, the unexpected and at times, what seems impossible. The Feynman Center is rethinking roadmaps for patent and software strategies to enable Los Alamos to achieve greater impact of its innovations; Innovating - The US technology advantage in national security is dependent on continual innovation. Los Alamos’ immense contributions in leading edge science and technology research and development are directed into solving complex and forthcoming national security challenges. Check out the Technology Snapshot platform at https://techsnapshot.lanl.gov to explore Los Alamos’s technologies ready to be developed into disruptive applications; Disrupting - Known well for developing the first nuclear weapon, big and small science at Los Alamos is behind many other disruptive innovations. This year we are highlighting Los Alamos’s leadership in small modular nuclear reactor design and development, work on international nuclear safeguards electronics instrumentation, and first demonstrated deployment of non-destructive testing to measure corrosion in nuclear material storage containers; Partnering - Los Alamos science has assisted partners big and small with their toughest challenges, this year Los Alamos scientists assisted two New Mexico farm owners—Tim Seaman with Manzanar Los Silvestres apple orchard in Abiquiu and Christopher Bassett of Freshies of New Mexico in El Guique — protect their crops from frost.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Keeping LANL at the forefront of list mode capability for safeguards and MC&A [Slides]

Neutron based detection forms key capability to enable and support international and domestic nuclear safeguards and non-proliferation missions. Key stakeholders include International Atomic Energy Agency (IAEA), European Atomic Energy Community (EURATOM), regional safeguards inspectorates, domestic stakeholders. LANL has been historically a leader in development of Non-destructive Assay (NDA) instruments and associated data acquisition hardware and software.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗