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DOE OSTI2021

Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages

We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II and H) of clathrate hydrates. These weak interactions require higher levels of electron correlation and converge slowly with increasing basis set to the Complete Basis Set (CBS) limit, necessitating the use of large basis sets up to the augcc- pV5Z and subsequent correction for Basis Set Superposition Error (BSSE). For the host hollow (H2O)20 cages we have identified a most stable isomer with binding energy of -200.8 ± 2.1 kcal/mol at the CCSD(T)/CBS limit (-199.2 ± 0.5 kcal/mol at the MP2/CBS limit). Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 ± 0.1 for CH4@(H2O)20, -6.6 ± 0.1 for CO2@(H2O)20 and -8.5 ± 0.1 kcal/mol for H2S@(H2O)20, respectively. For CH4@(H2O)20, exhibiting the weakest encapsulation affinity among the three, we report CCSD(T)/aug-cc-pVTZ binding energies and, based on them, a CCSD(T)/CBS estimate of -4.75 ± 0.1 kcal/mol. To the best of our knowledge, the CCSD(T)/aug-cc-pVTZ calculation for CH4@(H2O)20 is the largest one reported to date (168 valence electrons, 1978 basis functions and the correlation of 84 doubly occupied and 1873 virtual orbitals) and required a scalable implementation of the (T) module on 6144 nodes (350208 cores) of the “Cori” supercomputer at the National Energy Research Supercomputing Center (NERSC) for a total execution time of 195 minutes (for the (T) part). These efficient scalable implementations of highly correlated methods offer the capability to obtain long-lasting benchmarks of intermolecular interactions in complex systems. They also provide a path towards parametrizing classical potentials needed to study the dynamical and transport properties in these complex systems as well as assess the accuracy of lower scaling electronic structure methods such as Density Functional Theory (DFT) and MP2 including its spin-biased variants.

Heindel, Joseph↗

DOE OSTI2021

Cooperative Research and Development Agreement among National Energy Technology Laboratory, The Board of Regents of the University System of Georgia by and on behalf of Georgia Institute of Technology, and University of Texas at El Paso [Abstract]

Georgia Institute of Technology (GIT), University of Texas at El Paso (UTEP), and the National Energy Technology Laboratory (NETL) will collaborate and develop cyber-physical systems for advanced power systems. GIT will test virtual models on hybrid power system hardware and cyber physical components. UTEP will test novel actuators on hybrid power system hardware. NETL will access GIT’s expertise in the engineering and real time simulation of power system processes for cyber-physical systems and simulations to control hardware. NETL will establish a relationship to promote UTEP’s capabilities in additive manufacturing and high-temperature piezo-electric devices with the potential for controlling high-temperature flows with a light and inexpensive device at high response rates. This project is the result of an EERE Advanced Manufacturing Office open Multi-Topic awarded proposal led by GIT titled, “Robust Combined Heat and Hybrid Power (CHHP) for High Electrical Efficiency Cogeneration”.

42 ENGINEERING↗

DOE OSTI2021

Plasma Guns for Magnetized Fuel Targets for PJMIF

In plasma jet driven magneto-inertial fusion (PJMIF) an array of discrete supersonic plasma jets is used to form a spherically imploding plasma liner, which then compresses a magnetized plasma target to fusion conditions. With funding from ARPA-E’s ALPHA program and from Strong Atomics LLC, HyperJet Fusion Corp and HyperV Technologies Corp. previously developed the plasma guns required for an experimental demonstration of the plasma liner formation part of the concept. A 36-gun demonstration of an imploding spherical plasma liner is currently underway on the PLX facility at Los Alamos National Laboratory. This present project addresses the next step required for a complete PJMIF concept, i.e. developing the magnetized plasma target. We proposed to form the target by stagnating a number of magnetized plasma jets in the center of the target chamber. This is accomplished by adding a bias field coil to the plasma liner gun to form a magnetized plasma jet. This experimental development took place at HyperJet in a geometry replicating the bias field environment that will be seen on a PLX port so the results are directly transferrable to the PLX experiment. The objective of this effort was the technical development and characterization of a new magnetized plasma jet using a high-performance, high momentum flux, contoured-gap coaxial plasma gun appropriate for use on the next stage of the PLX experiment. Electromagnetic modeling of the coil indicated the coil was best placed around the aluminum tubes of the gun transmission line, rather than around the chamber port as originally proposed. This maximized field strength in the breech and yielded much better flux linkage between gun electrodes. A 30-turn coil was ultimately implemented, allowing long pulses that could diffuse through the metal walls on the timescale of interest. \machtwo modeling predicted that less capacitance in the main PFN could potentially improve plasma jet velocities due to better matching of the current to the smaller plasma mass and the existing electrode contour designed to suppress blowby. This proved true, as testing showed markedly improved performance when the original 600uF bank was reduced to 400uF. A number of diagnostics were built and/or upgraded in order to characterize the plasma jets, inluding laser interferomtery for density, photodiodes for velocity, Bdot probes for magnetic field measurements, a Triple probe for temperature measurements, and spectroscopy for impurity content. A plasma gun with the 30-turn magnet coil installed, a 70% reduction in gas valve plenum volume, and a 33% reduction in main PFN capacitance produced a dense, high velocity, well magnetized plasma jet. We met or exceeded virtually all of the plasma jet parameter goals. Peak velocity of 135 km/s exceeded the 100 km/s goal by 35%, while the peak density of over 1.0x10 15 cm -3 was 3.3 times the goal of >3.0x10 14 cm -3 . Shot-to-shot repeatability is excellent, with a jitter of less than 300ns observed on the arrival fronts of the photodiode signals from one shot to the next. Average plasma jet lengths of 33cm (at 120km/s) were slightly longer than the 20cm goal, but jets as short as 11.8cm were observed at 135km/s. Mass is much higher than the targeted goal, averaging 106ug per shot compared to 20ug. The magnetic field is still a bit lower than desired, with a maximum to date of ~811G, compared to the goal of 1000G. Average values, though, were typically in the 300-450G range, when measured further downstream after some expected in flight decay. Temperature measurements are still a work in progress. Increasing the B field and completing temperature measurements will be continued on into the ongoing BETHE project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Sentinel Devices LLC (CRADA Final Report)

Industrial equipment is a critical component of virtually all at-scale manufacturing and infrastructure. Broadly speaking, modern equipment is predominantly controlled using hardened digital controllers – computers designed to be able to operate continuously for sometimes extremely long periods of time, with little to no maintenance. Due to the nature of how these digital controllers have evolved, they are solely optimized to execute a single task, and do not have the capabilities or resources to monitor or analyze their internal state beyond simple execution of their program. As a result, for many “common sense” situations where individual data points can be easily determined to be out-of-normal, the controllers are unable to identify these incorrect operational modes unless a human has explicitly programmed in detection of this degradation. This project seeks to develop an AI/ML system which can identify incorrect or anomalous trends in industrial data streams, of exactly the kind that would be produced and seen by these digital controllers, with a minimal amount of computing resources. The benefits produced by developing this system would ultimately be self-monitoring and self-reporting infrastructure, capable of identifying and alerting humans to issues as soon as they happen, potentially long before they have the chance to impact the industrial process.

42 ENGINEERING↗

DOE OSTI2022

Real-Time Ecodriving Control in Electrified Connected and Autonomous Vehicles Using Approximate Dynamic Programing

Connected and automated vehicles (CAVs), particularly those with a hybrid electric powertrain, have the potential to significantly improve vehicle energy savings in real-world driving conditions. In particular, the ecodriving problem seeks to design optimal speed and power usage profiles based on available information from connectivity and advanced mapping features to minimize the fuel consumption over an itinerary. This paper presents a hierarchical multilayer model predictive control (MPC) approach for improving the fuel economy of a 48 V mild-hybrid powertrain in a connected vehicle environment. Approximate dynamic programing (DP) is used to solve the receding horizon optimal control problem, whose terminal cost is approximated with the base policy obtained from the long-term optimization. The controller was tested virtually (with deterministic and Monte Carlo simulation) across multiple real-world routes, demonstrating energy savings of more than 20%. The controller was then deployed on a test vehicle equipped with a rapid prototyping embedded controller. In-vehicle testing confirm the energy savings obtained in simulation and demonstrate the real-time ability of the controller.

Automation & Control Systems↗

DOE OSTI2022

The State of Virtual Healthcare

In recent years, telehealth or telemedicine has become an integral component of health systems. During the COVID-19 pandemic, telehealth became the primary route of treatment for patients and doctors. The goals of telehealth are to make healthcare more accessible to patients who have limited mobility, time, or transportation options and those who live in rural or isolated communities. Telehealth aims to improve coordination and care between healthcare teams and their patients. While addressing accessibility, telehealth sets health systems on a path to meet their decarbonization and energy reduction goals. The document provides insights and best practices for telehealth, including carbon reduction, space utilization, equitable access, and technology.

Better Buildings, telehealth, carbon footprint↗

DOE OSTI2023

Semi-Automatic Geographic Information System Framework for Creating Photo-Realistic Digital Twin Cities to Support Autonomous Driving Research

Digital twin cities are frequently used in vehicle and traffic simulations to render realistic on-road driving scenarios under various traffic and environmental conditions. These digital twins provide a high-fidelity replica of the physical world (e.g., buildings, roads, infrastructures, traffic) to create three-dimensional (3D) virtual-physical environments to support various emerging vehicle and transportation technologies such as connected and automated vehicles. These virtual environments provide a cost-effective digital proving ground to evaluate, validate, and test emerging technologies that include control algorithms, localization, perception, and sensors. Replicating a real-world traffic scenario in a digital twin using a traditional 3D modeling approach is a time-consuming and labor-intensive effort. Here this paper presents a semi-automated spatial framework to construct realistic 3D digital twin cities to support autonomous driving research using readily available geographic information system (GIS) data and 3D prefabricated (prefab) models. We start with a comprehensive review of geospatial data sources of essential digital entities required in a 3D digital twin city and present an integrated GIS-3D modeling pipeline using customized QGIS/GDAL and Blender scripting in Python. The pipeline outputs are realistic 3D digital twin cities compatible with common vehicle simulation software, such as CARLA and IPG CarMaker. The paper closes with a showcase to demonstrate the quality and usability of a digital twin city created to replicate the Shallowford Road corridor in Chattanooga in both Unity and Unreal engine-based virtual environment. The generated digital twin city can be applied to a hardware-in-the-loop simulation environment with an actual testing vehicle to facilitate autonomous driving research.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Assessing DER Network Cybersecurity Defences in a Power-Communication Co-Simulation Environment

Increasing penetrations of interoperable distributed energy resources (DER) in the electric power system are expanding the power system attack surface. Maloperation or malicious control of DER equipment can now cause substantial disturbances to grid operations. Fortunately, many options exist to defend and limit adversary impact on these newly-created DER communication networks, which typically traverse the public internet. However, implementing these security features will increase communication latency, thereby adversely impacting real-time DER grid support service effectiveness. In this work, a collection of software tools called SCEPTRE were used to create a co-simulation environment where SunSpec-compliant PV inverters were deployed as virtual machines and interconnected to simulated communication network equipment. Network segmentation, encryption, and moving target defence security features were deployed on the control network to evaluate their influence on cybersecurity metrics and power system performance. The results indicated that adding these security features did not impact DER-based grid control systems but improved the cybersecurity posture of the network when implemented appropriately.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Shower thoughts: why scientists should spend more time in the rain

Abstract Stormwater is a vital resource and dynamic driver of terrestrial ecosystem processes. However, processes controlling interactions during and shortly after storms are often poorly seen and poorly sensed when direct observations are substituted with technological ones. We discuss how human observations complement technological ones and the benefits of scientists spending more time in the storm. Human observation can reveal ephemeral storm-related phenomena such as biogeochemical hot moments, organismal responses, and sedimentary processes that can then be explored in greater resolution using sensors and virtual experiments. Storm-related phenomena trigger lasting, oversized impacts on hydrologic and biogeochemical processes, organismal traits or functions, and ecosystem services at all scales. We provide examples of phenomena in forests, across disciplines and scales, that have been overlooked in past research to inspire mindful, holistic observation of ecosystems during storms. We conclude that technological observations alone are insufficient to trace the process complexity and unpredictability of fleeting biogeochemical or ecological events without the shower thoughts produced by scientists’ human sensory and cognitive systems during storms.

ecosystem functioning↗

DOE OSTI2021

The TELPERION survey for distant [O iii ] clouds around luminous and hibernating AGN

ABSTRACT We present a narrow-band [O iii] imaging survey of 111 active galactic nucleus (AGN) hosts and 17 merging-galaxy systems, in search of distant extended emission-line regions (EELRs) around AGNs (either extant or faded). Our data reach deeper than detection from the broad-band SDSS data and cover a wider field than some early emission-line surveys used to study extended structure around AGNs. Spectroscopic follow-up confirms two new distant AGN-ionized clouds, in the merging systems NGC 235 and NGC 5514, projected at 26 and 75 kpc from the nuclei (respectively). We also recover the previously known region in NGC 7252. These results strengthen the connection between EELRs and tidal features; kinematically quiescent distant EELRs are virtually always photoionized tidal debris. We see them in ≈10 per cent of the galaxies in our sample with tidal tails. Energy budgets suggest that the AGN in NGC 5514 has faded by >3 times during the extra light traveltime ≈250 000 yr from the nucleus to the cloud and then to the observer; strong shock emission in outflows masks the optical signature of the AGN. For NGC 235 our data are consistent with but do not unequivocally require variation over ≈85 000 yr. In addition to these very distant ionized clouds, we find luminous and extensive line emission within four galaxies – IC 1481, ESO 362-G08, NGC 5514, and NGC 7679. Among these, IC 1481 shows apparent ionization cones, a rare combination with its LINER AGN spectrum. In NGC 5514, we measure a 7-kpc shell expanding at ≈370 km s−1 west of the nucleus.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Double-pion electroproduction off protons in deuterium: Quasifree cross sections and final-state interactions

Here, the single-differential and fully integrated cross sections for quasi-free $π^+π^-$ electroproduction off protons bound in deuterium have been extracted for the first time. The experimental data were collected at Jefferson Laboratory with the CLAS detector. The measurements were performed in the kinematic region of the invariant mass W from 1.3 GeV to 1.825 GeV and photon virtuality Q 2 from 0.4 GeV2 to 1.0 GeV 2 . Sufficient experimental statistics allow for narrow binning in all kinematic variables, while maintaining a small statistical uncertainty. The extracted cross sections were compared with the corresponding cross sections off free protons, which allowed us to obtain an estimate of the contribution from events in which interactions between the final-state hadrons and the spectator neutron took place.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Shaping Dynamical Casimir Photons

Temporal modulation of the quantum vacuum through fast motion of a neutral body or fast changes of its optical properties is known to promote virtual into real photons, the so-called dynamical Casimir effect. Empowering modulation protocols with spatial control could enable the shaping of spectral, spatial, spin, and entanglement properties of the emitted photon pairs. Space–time quantum metasurfaces have been proposed as a platform to realize this physics via modulation of their optical properties. Here, we report the mechanical analog of this phenomenon by considering systems in which the lattice structure undergoes modulation in space and in time. We develop a microscopic theory that applies both to moving mirrors with a modulated surface profile and atomic array meta-mirrors with perturbed lattice configuration. Spatiotemporal modulation enables motion-induced generation of co- and cross-polarized photon pairs that feature frequency-linear momentum entanglement as well as vortex photon pairs featuring frequency-angular momentum entanglement. The proposed space–time dynamical Casimir effect can be interpreted as induced dynamical asymmetry in the quantum vacuum.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Digital Twin Applications in the Water Sector: A Review

As cities develop and resource demands rise, the water sector faces crucial challenges to deliver reliable, sustainable, and efficient services. Digital Twins (DTs), virtual replicas of physical systems, offer a promising tool to transform how we manage water infrastructure. Originally developed in the aerospace industry, DTs are now gaining traction in the water sector, enabling real-time monitoring, simulation, and predictive control of water and wastewater treatment, collection and distribution networks, and water reclamation and reuse systems. While still emerging in the water sector, DTs have shown potential to enhance operational efficiency, reduce environmental impacts, and support smarter, more resilient water management. This review study provides a comprehensive overview of current DT applications in the water sector, highlighting successful case studies, technical challenges, and knowledge gaps. It also explores how DTs can help bridge the water–energy nexus by optimizing resources utilized across interconnected systems. By synthesizing recent advances and identifying future research directions, this paper illustrates how DTs can play a central role in building sustainable, adaptive, and digitally-enabled water infrastructure.

digital twin↗

DOE OSTI2022

Behavior and mechanisms of Doppler wind lidar error in varying stability regimes

Abstract. Wind lidars are widespread and important tools in atmospheric observations. An intrinsic part of lidar measurement error is due to atmospheric variability in the remote-sensing scan volume. This study describes and quantifies the distribution of measurement error due to turbulence in varying atmospheric stability. While the lidar error model is general, we demonstrate the approach using large ensembles of virtual WindCube V2 lidar performing a profiling Doppler-beam-swinging scan in quasi-stationary large-eddy simulations (LESs) of convective and stable boundary layers. Error trends vary with the stability regime, time averaging of results, and observation height. A systematic analysis of the observation error explains dominant mechanisms and supports the findings of the empirical results. Treating the error under a random variable framework allows for informed predictions about the effect of different configurations or conditions on lidar performance. Convective conditions are most prone to large errors (up to 1.5 m s−1 in 1 Hz wind speed in strong convection), driven by the large vertical velocity variances in convective conditions and the high elevation angle of the scanning beams (62∘). Range-gate weighting induces a negative bias into the horizontal wind speeds near the surface shear layer (−0.2 m s−1 in the stable test case). Errors in the horizontal wind speed and direction computed from the wind components are sensitive to the background wind speed but have negligible dependence on the relative orientation of the instrument. Especially during low winds and in the presence of large errors in the horizontal velocity estimates, the reported wind speed is subject to a systematic positive bias (up to 0.4 m s−1 in 1 Hz measurements in strong convection). Vector time-averaged measurements can improve the behavior of the error distributions (reducing the 10 min wind speed error standard deviation to <0.3 m s−1 and the bias to <0.1 m s−1 in strong convection) with a predictable effectiveness related to the number of decorrelated samples in the time window. Hybrid schemes weighting the 10 min scalar- and vector-averaged lidar measurements are shown to be effective at reducing the wind speed biases compared to cup measurements in most of the simulated conditions, with time averages longer than 10 min recommended for best use in some unstable conditions. The approach in decomposing the error mechanisms with the help of the LES flow field could be extended to more complex measurement scenarios and scans.

17 WIND ENERGY↗

DOE OSTI2022

Employing Technology to Enable Remote Research Charrettes as a Method for Engaging Industry and Uncovering Best Practices: A Novel Approach for a Post-COVID-19 World

Methods to collect data in construction engineering and management (CEM) research are evolving, informed by recent technological advancements. One such method is research charrettes that allow effective interactions and knowledge sharing between expert industry practitioners and academic researchers, all colocated in a single venue, enabling rich data collection and live communication. A pivot point in technological evolution occurred with the COVID-19 pandemic, forcing a global shift to remote work. Hence, planned in-person research charrettes had to shift to remote sessions, relying on virtual conferencing platforms and online data collection mechanisms. Technology-enabled charrettes have allowed the authors to collect significantly richer data sets and ensure a more diverse representation of participants, while saving tremendous amounts of time. With the continuing emergence of technological applications, the world might not go back to functioning fully in person. The authors believe remote research charrettes (RRCs) will still be used in a post-COVID-19 world because of their superior performance. This paper builds on a previous publication that described traditional research charrettes as a method to enhance CEM research a decade ago; it offers a significantly updated and improved RRC method based on the knowledge gained from transitioning a dozen in-person charrettes into RRCs. It also presents performance comparisons between RRCs and traditional charrettes by quantifying metrics indicating how RRCs are more time-efficient and cost-saving, harness more participants from more diverse locations, and enable the collection of richer data sets and four times more industry comments and expert feedback. This paper also provides guidance on the integration of technology with traditional research charrettes, hence contributing to the CEM body of knowledge.

42 ENGINEERING↗

DOE OSTI2022

Toward higher-radix switches with co-packaged optics for improved network locality in data center and HPC networks [Invited]

In this work, we study the network locality improvements that can be achieved by using co-packaged optics in data center and high-performance computing (HPC) networks. The increased escape bandwidth offered by co-packaged optics can enable switches with speeds of 51.2 Tb/s and beyond. From a network architecture perspective, the key advantages of introducing co-packaged optics at the switch points include the implementation of large-scale topologies of >12,000 end points with 4× higher bisection bandwidth and the reduction of the required number of switches by >40% compared with state-of-the-art approaches. From a network operation perspective, improved network locality and faster operation can be achieved since the higher-radix switches can mitigate the impact of network contention. Placing applications under fewer leaf switches reduces the number of packets that cross the spine switches in a leaf-spine topology. The proposed scheme is evaluated via discrete-event simulations: we initially evaluate the network locality properties of the system by using virtual-machine traces from a production data center, and we subsequently quantify the performance improvements by simulating an all-to-all pattern for a variety of message sizes over a number of nodes. The results suggest that co-packaged optics form a promising solution for keeping up with bandwidth scaling in future networks. The virtual-machine analysis shows that large-scale applications can be placed under up to 50% fewer first-level switches, while the network analysis shows speedups of up to 7.1, which translates to execution time reductions of up to 26% and 42.7% for applications with communication ratios of 0.3 and 0.5, respectively.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

New correlated numerical methods for attosecond molecular single and double ionization

This project resulted in the development of ASTRA, a new molecular ionization code capable of describing single and double ionization processes in polyatomic molecules with correlated electrons and time-dependent fields. Key achievements include: (i) the development of the PRISM hybrid-integral library enabling core-ionization and high-angular-momentum convergence; (ii) implementation of time-dependent Schrödinger equation solvers for pump–probe spectroscopies; (iii) validation against experimental and theoretical benchmarks for atoms and molecules; and (iv) extension to two-photon double ionization using the finite-pulse virtual-sequential model. These developments establish ASTRA as a versatile platform for attosecond molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Controls Status of Fermilab's PIP-II Project

The Fermilab Proton Improvement Project II (PIP-II) is building a new Super Conducting Linear Accelerator (SCL) accelerating protons to 800 MeV for injection into the rest of the FNAL beam complex. Key progress since the last status report given at ICALEPCS includes the adoption of modern DevOps practices with continuous integration and GitOps-based deployments, commissioning of EPICS-based systems at the Cryomodule Test Facility, and integration of a Virtual Accelerator framework for application development ahead of installation. In parallel, web-based applications using Dart and Flutter have matured, providing secure, unified access to both EPICS and legacy ACNET data. Data acquisition and timing systems have also evolved. This paper presents the current state of controls, emphasizing these recent developments and outlining upcoming milestones as PIP-II approaches commissioning of its cryoplant in 2026 and the Warm Front End in 2027.

Crisp, D. B. [Fermilab]↗