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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cell-free bioelectrocatalytic platform for carbon dioxide reduction (Final Technical Report)

The University of Minnesota (UMN) EcoSynBio Team aimed to develop a cell-free, enzyme-based platform for the electro- biocatalytic conversion of CO2 into formate as a platform chemical for further upgrading. This type of bio electrocatalytic process delivers a clean product stream without the need for extensive separation from the electrolyte as in electrochemical synthesis and microbial processes. The reduction reaction is catalyzed by metal-dependent formate dehydrogenases (mFDHs) that are capable of efficient electrocatalytic CO2 reduction without the need of costly co-factors. The development of an efficient, scalable electrobiocatalytic process with high total turnover numbers and viable space time yields, however, was not without its challenges. The UM team has developed a protein-based scaffolding system that facilitates enzyme stabilization and attachment to electrodes along with electron transfer. Yet, although FDHs are highly promising enzymes for cell-free, electrobiochemical CO2 reduction, they are also greatly understudied and especially for applications in electrocatalysis. The UM team used the best described mFDH from Clostridium as its benchmark system and spent significant time and effort in attempting to replicate published data and finally, redesigned a recombinant production system for proper metal co-factor incorporation. The UM team has also identified a small set of new enzyme homologs from extreme microorganisms with superior stabilities that have yielded initial structural data for further engineering. In addition, a new bioelectrocatalytic reactor system has been developed that can be 3D printed and used for enzyme attachment to electrodes. In summary the project has generated critical basic information for the further development of this class of enzymes for the electricity driven reduction of CO2 into formate as platform chemical for upgrading into various other chemicals, including fuels.

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

A Bayesian modeling framework for crash severity effects of active traffic management systems

Transportation agencies utilize Active traffic management (ATM) systems to dynamically manage recurrent and non-recurrent congestion based on real-time conditions. While these systems have been shown to have some safety benefits, their impact on injury severity outcomes is currently uncertain. In this paper, we used full Bayesian mixed logit models to quantify the impact that ATM deployment had on crash severities. The estimation results revealed lower severities with ATM deployment. Marginal effects for ATM deployments that featured hard shoulder running (HSR) revealed lower likelihoods for severe and moderate injury crashes of 15.9 % and for minor injury crashes of 10.1 %. The likelihood of severe and moderate injury crashes and minor injury crashes reduced by 12.4 % and 8.33 % with ATM without HSR. The models were observed to be temporally transferable and had forecast error of 0.301 and 0.304 for the two models, revealing better performance with validation data. These results have implications for improving freeway crash risk at critical locations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Experimental Safe Extremum Seeking for Accelerators

Here, we demonstrate the recent designs of safe extremum seeking (Safe ES) on the 1-km-long charged particle accelerator at the Los Alamos Neutron Science Center (LANSCE). Safe ES is a modification of extremum seeking (ES) which, in addition to minimizing an analytically unknown cost, also employs a safety filter based on an analytically unknown control barrier function (CBF) safety metric. Tuning is necessitated by accelerators being large complex systems, with many drifting parameters due to thermal effects and degradation. At the same time, safe operation (the maintenance of state constraints) is crucial, as damage brings astronomical costs, both financially and in operation downtime. Our measured (but analytically unknown) safety metric is the beam current. We perform multivariable Safe ES on three accelerator applications, in which we adapt 4, 6, and 3 magnet strength parameters, respectively. Two of the three applications are for validated simulation models of beamlines at LANSCE: the first for the proton radiography (pRad) beamline of 800-MeV protons for spot size tuning; the second on a high-performance code, HPSim, for tuning the low-energy beam transport (LEBT) region that contains a beam of 750-keV protons. The third is an experimental tuning of the steering magnets in the LEBT at LANSCE.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Assured Timing Detector

The Assured Timing Detector software provides an implementation in C++ of an adaptable, model-based system for monitoring a timing signal for anomalies versus a reference time source ensemble

Beauchamp, BrockR↗
DOE OSTI2022

Simulation, Challenge Testing and Validation of Solutions for Residential and Commercial Occupancy Sensing/Counting and CO2 Sensing (Final Report)

Carbon dioxide sensors used for monitoring and control applications in buildings are known to be sensitive to long term drift and can be affected by variations in temperature, humidity, other gas interferents, pressure and other factors that cannot be corrected through the typical auto-calibration methods often embedded in the sensor electronics. This investigation was part of the Category D defined in the ARPA-E Saving Energy Nationwide in Structures With Occupancy Recognition (SENSOR) Financial Assistance Funding Opportunity Announcement No. DE-FOA-0001737, FFDA No. 81.135, January 18, 2017. The FOA defined target criteria for the evaluation of the Category C commercial CO2 sensors selected for review and development through the ARPA-E SENSOR program and charged the Iowa State Category D team with developing an evaluation methodology for Category C sensors in accordance with these criteria. As part of the work, the Iowa State team chose to engage the standards community in the development of the evaluation methodology. Standard development work in the D22.05 Indoor Air and D22.03 Ambient Atmospheres and Source Emissions subcommittees of ASTM International Committee D22 on Air Quality on the evaluation of low cost sensors and provision of guidance for using indoor carbon dioxide concentrations to evaluate indoor air quality and ventilation is of particular relevance to the Category D efforts. To date, three draft standards with specific input by the Iowa State Category D team have passed the subcommittee balloting stage and are being balloted in December 2022 and January 2023 in the main D22 committee. In addition to the aforementioned standards to which the PI was a contributing author, intellectual property developed in this project pertaining to “An Automated System for Evaluation of the Long Term Performance of Carbon Dioxide Sensors” and “An Automated Ground Truth System for Real-Time Reliability Assessment, Capture of Control Decisions and Energy Savings Measurements for Occupancy Recognition Systems and Other Applications” are the other major deliverables of the project. These standards and the developed intellectual property are expected to benefit the public in a number of ways stemming from their provision of means to benchmark the performance of carbon dioxide and other sensor systems. In particular, there is high interest in techniques to demonstrate the performance of low-cost carbon dioxide sensors which can be used for typical HVAC applications (e.g., demand controlled ventilation, outdoor and indoor air monitoring, estimation of occupancy, etc.).

42 ENGINEERING↗
DOE OSTI2024

Distributed Optical Fiber Sensor Systems: Application to Natural Gas Pipeline Monitoring

Distributed fiber optic sensing is a cutting-edge technology that has found extensive applications in the monitoring of pipelines. Considering the low backscattering level of standard single-mode fiber as fiber under test, a Rayleigh enhanced optical fiber embedded within the tight-buffered cable is demonstrated in field testing. We analyzed the increased backscattering fiber cable's vibration performance to the conventional single-mode telecom fiber using a custom-built Φ-OTDR interrogator system. Thereafter, using a 4-inch steel pipeline with a flow rate of 5, 10, 15, and 20 ft/s and a fixed pressure level of 1000 psi, we field-tested the sensor system for monitoring natural gas pipeline acoustic vibrations. We also field tested Brillouin optical time domain analysis (BOTDA) system for pipeline hoop strain monitoring under various pressure conditions. The pilot-scale testing results presented in this study suggested that pipeline operators can accurately perform flow monitoring, leak detection, and pressure monitoring for pipeline integrity monitoring.

Lalam, Nageswara↗
DOE OSTI2023

Liouvillian dynamics of the open Schwinger model: String breaking and kinetic dissipation in a thermal medium

Understanding the dynamics of bound state formation is one of the fundamental questions in confining quantum field theories such as Quantum Chromodynamics (QCD). One hadronization mechanism that has garnered significant attention is the breaking of a string initially connecting a fermion and an antifermion. Deepening our understanding of real-time string-breaking dynamics with simpler, lower dimensional models like the Schwinger model can improve our understanding of the hadronization process in QCD and other confining systems found in condensed matter and statistical systems. Here in this paper, we consider the string-breaking dynamics within the Schwinger model and investigate its modification inside a thermal medium, treating the Schwinger model as an open quantum system coupled to a thermal environment. Within the regime of weak coupling between the system and environment, the real-time evolution of the system can be described by a Lindblad evolution equation. We analyze the Liouvillian gaps of this Lindblad equation and the time dependence of the system’s von Neumann entropy. We observe that the late-time relaxation rate decreases as the environment correlation length increases. Moreover, when the environment correlation length is infinite, the system exhibits two steady states, one in each of the sectors with definite charge-conjugation-parity (CP) quantum numbers. For parameter regimes where an initial string breaks in vacuum, we observe a delay of the string breaking in the medium, due to kinetic dissipation effects. Conversely, in regimes where an initial string remains intact in vacuum time evolution, we observe string breaking (melting) in the thermal medium. We further discuss how the Liouvillian dynamics of the open Schwinger model can be simulated on quantum computers and provide an estimate of the associated Trotter errors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

TDCOSMO. IX. Systematic comparison between lens modelling software programs: time delay prediction for WGD 2038-4008

The importance of alternative methods for measuring the Hubble constant, such as time-delay cosmography, is highlighted by the recent Hubble tension. It is paramount to thoroughly investigate and rule out systematic biases in all measurement methods before we can accept new physics as the source of this tension. In this study, we perform a check for systematic biases in the lens modelling procedure of time-delay cosmography by comparing independent and blind time-delay predictions of the system WGD 2038-4008 from two teams using two different software programs: GLEE and LENSTRONOMY. The predicted time delays from the two teams incorporate the stellar kinematics of the deflector and the external convergence from line-of-sight structures. The un-blinded time-delay predictions from the two teams agree within 1.2σ, implying that once the time delay is measured the inferred Hubble constant will also be mutually consistent. However, there is a ~4σ discrepancy between the power-law model slope and external shear, which is a significant discrepancy at the level of lens models before the stellar kinematics and the external convergence are incorporated. We identify the difference in the reconstructed point spread function (PSF) to be the source of this discrepancy. When the same reconstructed PSF was used by both teams, we achieved excellent agreement, within ~0.6σ<, indicating that potential systematics stemming from source reconstruction algorithms and investigator choices are well under control. We recommend that future studies supersample the PSF as needed and marginalize over multiple algorithms or realizations for the PSF reconstruction to mitigate the systematics associated with the PSF. A future study will measure the time delays of the system WGD 2038-4008 and infer the Hubble constant based on our mass models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Efficient and Scalable Time-Stepping Algorithms and Reduced-Order Modeling for Ocean System Simulations (Scientific/Technical Report)

This report provides a description of major accomplishments and results obtained by the University of South Carolina/Florida State University/Los Alamos National Laboratory team participating in the project "Efficient and Scalable Time-Stepping Algorithms and Reduced-Order Modeling for Ocean System Simulations" and the list of publications produced from the project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ultra-fast interpretable machine-learning potentials

Abstract All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and predictive accuracy. To address this challenge, we combine effective two- and three-body potentials in a cubic B-spline basis with regularized linear regression to obtain machine-learning potentials that are physically interpretable, sufficiently accurate for applications, as fast as the fastest traditional empirical potentials, and two to four orders of magnitude faster than state-of-the-art machine-learning potentials. For data from empirical potentials, we demonstrate the exact retrieval of the potential. For data from density functional theory, the predicted energies, forces, and derived properties, including phonon spectra, elastic constants, and melting points, closely match those of the reference method. The introduced potentials might contribute towards accurate all-atom dynamics simulations of large atomistic systems over long-time scales.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optimal Power System Black start using Inverter-Based Generation

Power system black start readiness is part of the system planning. Utility planners perform periodic studies to assess if their power system is capable of total restoration following a black out. Hydro and diesel generators are the most commonly used black start capable resources by power utilities. However, with increasing penetration of solar generation, inverter-based resources can be considered to provide black start capability. Since the solar inverters can be located at multiple locations throughout the power system, and in view of their unique characteristics, an optimal real-time capable plan is helpful for system operators for faster black start. Black start optimization is a multi stage mixed-integer non-linear optimization which is extremely hard to solve. In this paper, we propose an optimal black start methodology that is easier to solve and scalable in real-time. We demonstrate the proposed methodology on two test systems and illustrate how inverter-based resources can contribute and improve power system restoration.

power system restoration, blackstart, Inverter-bas↗
DOE OSTI2023

Photon Detection System for DUNE Low-Energy Physics Study and the Demonstration of a Timing Resolution of a Few Nanoseconds Using ProtoDUNE-SP PDS

Photon detection systems (PDS) are an integral part of liquid-argon neutrino detectors. Besides providing the timing information for an event, which is necessary for reconstructing the drift coordinates of ionizing particle tracks, photon detectors can be effectively used for other purposes, including triggering events, background rejection, and calorimetric energy estimation. PDS in particular for the DUNE Far Detector Module 2 is designed to achieve a more extended optical coverage (→4 ) with new-generation large-size PD modules based on the ARAPUCA technology. This will provide enhanced opportunities for the study of low-energy neutrino physics using PDS. The ARAPUCA technology was extensively tested within the ProtoDUNE-SP detector operated at the CERN neutrino platform. Here, we present a study of the timing resolution of ARAPUCA detectors using light emitted from a sample of energetic cosmic ray muons traveling parallel to the PDS. An intrinsic timing resolution in the order of 3 ns is observed for the ARAPUCA detectors. The excellent timing resolution ability of PDS can be exploited for further enhancing physics studies using the DUNE far detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

A Combined Day-ahead and Real-time approach for Scheduling Real and Reactive power dispatch of Battery Energy Storage System

A combined day-ahead (look-ahead) and real-time optimization approach is proposed to schedule BESS real and reactive power dispatch. The look ahead scheduling agent maximizes profit and essentially performs the function of energy arbitrage by looking at forecasted prices, network constraints and BESS operating conditions to generate real power dispatch schedule. While this schedule is followed, the real time optimization agent computes an optimum reactive power set-point (for a particular objective function) using optimal power flow framework. The concepts are implemented by co-simulating legacy tools and demonstrated on a large real world distribution system. In addition to the profits from energy arbitrage, optimum reactive power set point computation results in achieving desirable network attributes like flat voltage profiles and minimizing voltage deviations from desired value.

Bhatti, Bilal A.↗
DOE OSTI2025

EMT-TS Hybrid Simulation for Large Power Grids Considering IBR-Driven Dynamics

The escalating integration of inverter-based resources (IBRs) poses new challenges to power systems by introducing fast dynamics with higher frequencies, which may need to be simulated by an electromagnetic transient (EMT) program. As an alternative to conducting EMT simulations for the entire system, which is typically time consuming, hybrid simulation between EMT and phasor-domain transient stability (TS) can greatly reduce the computational burden while preserving the detailed fast dynamics in the EMT zone. This paper establishes an EMT-TS hybrid simulation platform using open-source tools, specifically ParaEMT, GridPACK, and HELICS, which are the EMT simulator, TS simulator, and interface framework, respectively. Case studies on the 240-bus Western Electricity Coordinating Council (WECC) system demonstrate that the developed ParaEMT-HELICS-GridPACK hybrid simulator can accurately capture both slow electromechanical and fast IBR-driven dynamics with a 2.4x speedup.

electromagnetic transient↗
DOE OSTI2022

Real-Time Monitoring of Gas-Phase and Dissolved CO 2 Using a Mixed-Matrix Composite Integrated Fiber Optic Sensor for Carbon Storage Application

Novel chemical sensors that improve detection and quantification of CO 2 are critical to ensuring safe and cost-effective monitoring of carbon storage sites. Fiber optic (FO) based chemical sensor systems are promising field-deployable systems for real-time monitoring of CO 2 in geological formations for long-range distributed sensing. Here, a mixed-matrix composite integrated FO sensor system was developed with a purely optical readout that reliably operates as a detector for gas-phase and dissolved CO 2 . A mixed-matrix composite sensor coating consisting of plasmonic nanocrystals and hydrophobic zeolite embedded in a polymer matrix was integrated on the FO sensor. The mixed-matrix composite FO sensor showed excellent reversibility/stability in a high humidity environment and sensitivity to gas-phase CO 2 over a large concentration range. This remarkable sensing performance was enabled by using plasmonic nanocrystals to significantly enhance the sensitivity and a hydrophobic zeolite to effectively mitigate interference from water vapor. The sensor exhibited the ability to sense CO 2 in the presence of other geologically relevant gases, which is of importance for applications in geological formations. A prototype FO sensor configuration which possesses a robust sensing capability for monitoring dissolved CO 2 in natural water was demonstrated. Reproducibility was confirmed over many cycles, both in a laboratory setting and in the field. More importantly, we demonstrated on-line monitoring capabilities with a wireless telemetry system, which transferred the data from the field to a website. The combination of outstanding CO 2 sensing properties and facile coating processability makes this mixed-matrix composite FO sensor a good candidate suitable for practical carbon storage applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Operation-adversarial scenario generation

This paper proposes a modified conditional generative adversarial network (cGAN) model to generate net load scenarios for power systems that are statistically credible, conditioned by given labels (e.g., seasons), and, at the same time, “stressful” to the system operations and dispatch decisions. The measure of stress used in this paper is based on the operating cost increases due to net load changes. The proposed operation-adversarial cGAN (OA-cGAN) internalizes a DC optimal power flow model and seeks to maximize the operating cost and achieve a worst-case data generation. The training and testing stages employed in the proposed OA-cGAN use historical day-ahead net load forecast errors and has been implemented for the realistic NYISO 11-zone system. In conclusion, our numerical experiments demonstrate that the generated operation-adversarial forecast errors lead to more cost-effective and reliable dispatch decisions.

42 ENGINEERING↗
DOE OSTI2023

Multi-variate model of T cell clonotype competition and homeostasis

Abstract Diversity of the naive T cell repertoire is maintained by competition for stimuli provided by self-peptides bound to major histocompatibility complexes (self-pMHCs). We extend an existing bi-variate competition model to a multi-variate model of the dynamics of multiple T cell clonotypes which share stimuli. In order to understand the late-time behaviour of the system, we analyse: (i) the dynamics until the extinction of the first clonotype, (ii) the time to the first extinction event, (iii) the probability of extinction of each clonotype, and (iv) the size of the surviving clonotypes when the first extinction event takes place. We also find the probability distribution of the number of cell divisions per clonotype before its extinction. The mean size of a new clonotype at quasi-steady state is an increasing function of the stimulus available to it, and a decreasing function of the fraction of stimuli it shares with other clonotypes. Thus, the probability of, and time to, extinction of a new clonotype entering the pool of T cell clonotypes is determined by the extent of competition for stimuli it experiences and by its initial number of cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Automatic Drift Correction through Nonlinear Sensing

For successful design and operation of advanced monitoring and control systems, engineers rely on high quality sensor signals that are simultaneously accurate, representative, voluminous, and timely. Unfortunately, sensor faults are common and lead to short-lived symptoms, such as outliers and spikes as well as long-lived symptoms, such as sensor drift. Sensor drift belongs to the category of incipient faults. These are particularly challenging to detect, diagnose, and correct as the time scales of these faults are typically longer than the time scales of the system dynamics that are of interest. Moreover, if sensor drift occurs as a result of exposure to measured medium, then it is likely that multiple sensors will exhibit similar drift rates, thus challenging fault management strategies based on redundancy. In this contribution, we present a first method that can handle this unique challenge.

Chowdhury, Dhruba↗