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DOE OSTI2020

Editors’ Choice—Review—Recent Advances in Mixed Potential Sensors

Gas sensors are widely used in environmental monitoring and provide controls especially when working with toxic gases. YSZ based λ-sensors have been utilized in the automobile industry for exhaust gas monitoring for more than 40 years. However, recent regulations on emissions reduction has forced further development of toxic gases monitoring in various applications. Mixed potential sensors with YSZ electrolyte are receiving increased attention due to their higher sensitivity and durability under harsh conditions. This review focuses on recent (past 5 years) developments made on electrode and electrolyte structure along with new sensing electrode materials towards detecting gases such as NO x , NH 3 , H 2 , CO and hydrocarbons (HCs). The theory of mixed potential sensors is discussed along with recent developments in detection of multi-gas mixtures using the output from an array of sensors in a mathematical model. Future directions for mixed potential sensor research, and methodologies to improving sensing characteristics are also outlined

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

7. International Conference on the Foundations of Systems Biology in Engineering FOSBE 2018

The 7th FOSBE conference was held August 5-8 at the Hilton Chicago Oak Brook Hills Resort & Conference Center, in Chicago, Illinois. The conference was sponsored by CACHE, with technical co-sponsorship from IFAC Biosystems and Bioprocesses (TC 8.4), AIChE’s Society of Biological Engineering, and IEEE’s Control Systems Society. 83 participants from 11 countries met for the event; approximately 5% of participants were from industry and 43% were from countries outside the U.S. The meeting opened with a welcome reception Sunday evening, which was followed by Dr. Nathan Price, Systems Biology Institute, delivering the conference-opening lecture, “Mining Personal, Dense, Dynamic Data Clouds to Enhance Health and Drive Discovery”.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Fossil Power Plant Cyber Security Life-Cycle Risk Reduction, A Practical Framework for Implementation

Market conditions are forcing fossil electricity generation facility owners and operators to implement advanced digital technologies. These technologies enable efficiencies, operational flexibility, operations and maintenance efficiencies, and adapting to a transitioning workforce. These digital technologies, however, can increase the cybersecurity attack surface. The purpose of this research was to develop a holistic cybersecurity risk reduction framework for fossil generation facilities. The framework begins with assessing how cyber risk changes across facility life cycles, including plant, system, vendor, and business life cycles. The next phase performs consequence analysis to prioritize high consequence events. Focusing on high consequence events allows owners to use a graded, risk-informed approach to prioritize cybersecurity efforts. The final phase identifies the digital asset attack surface in sensors and instrumentation and control equipment. After the vulnerabilities are identified, the owner selects mitigating cybersecurity control measures (or countermeasures) based on the risk analysis from the previous phases. This report describes the current industry cybersecurity best practices in fossil generation that are based on the first principles for cybersecurity engineering. The report is divided into five sections that describe the implementation of the risk reduction framework and present identified research, methodological, and technology gaps that were identified through this course of research and development.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Nucleation, Growth, and Aggregation of Todorokite Nanoparticles from Both Geochemical and Materials Science Perspectives (Final Technical Report)

A vast amount of manganese (Mn) nodules exists in ocean sediments, covering about 30% of the ocean floor. Tunneled and layered Mn(IV) oxides, hereafter called TMOs and LMOs, are the primary mineral phases hosting Mn. Owing to their unique structure and properties, these Mn oxides are highly enriched in transition metals, platinum group metals, and rare earth elements, up to several percentages in weight. Thus, many metals are stored in these nodules and the nodules have thus been increasingly considered for their potential as a source of strategic metals for national security applications and the energy industry. The nodules also play an important role in trace metal biogeochemical cycling in the ocean because they control the partition and distribution of trace metals in oceanic sediments. Layered and tunneled structures differ in their mineralogical and chemical properties. For example, TMOs contain fewer metals compared to LMOs in ocean nodules. Therefore, the relative proportion of the two types of minerals in ocean nodules determines the metal sequestration capacities of the nodules, hence the amount of metals stored in the nodules and metal cycling in oceans. The overall objective of this study is to investigate the mechanisms of layered to tunneled structural transform driven by redox reactions. Specifically, we focus on the redox reactions between Mn(IV) and Mn(II) because they often coexist during Mn redox cycling.

58 GEOSCIENCES↗

DOE OSTI2024

Scoping Studies on the Impacts of Increased Enrichment on Nuclear Criticality Safety

Fuel vendors and industry are increasingly interested in new fuel designs with increased enrichment. These fuel types are categorized as high-assay low-enriched uranium: their fuel enrichment is low in the regulatory sense, but it is much higher than industry’s typical operating enrichment bounds. It should be demonstrated that the appropriate mechanisms have been established to control this increased reactivity, and the conditions that arise from common operational occurrences must be considered. This report presents case studies that were conducted to determine whether increased burnable absorber loading can be used to offset increased enrichment. Increases in integral fuel burnable absorber and gadolinium bearing rods in pressurized water reactor (PWR) and boiling water reactor (BWR) assemblies must be examined. Increases in reactivity were shown to be feasibly controlled by increased burnable absorber loading, even when operational specificities were considered, as in BWR partial length rods and PWR annular fuel blankets.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Synthesis of Nanoceria with Varied Ratios of Ce3+/Ce4+ Utilizing Soluble Borate Glass

Mixed-valence cerium oxide nanoparticles (nanoceria) have been investigated with pronounced interest due to a wide range of biomedical and industrial applications that arises from its remarkable redox catalytic properties. However, there is no understanding of how to control the formation of these two types of nanoceria to obtain Ce3+/Ce4+ ratios required in various applications. In this work, using a soluble borate glass, nanoceria with specific ratios of Ce3+/Ce4+ are created and extracted via controlled glass-melting parameters. Glass embedded with nanoceria as well as nanoceria extracted from the glass were studied via XANES and fitted with the Multivariate Curve Resolution (MCR) technique to calculate the ratio of Ce3+/Ce4+. Results show that mixed-valence nanoceria with specific ratios are hermetically sealed within the glass for long durations. When the glass dissolves, the mixed-valence nanoceria are released, and the extracted nanoceria have unchanged Ce3+/Ce4+ ratios. Furthermore, TEM investigation on released nanoceria show that the nanoceria consist of several different structures. Although nanocrystal structures of Ce7O12, Ce11O20, and Ce2O3 contribute to the reduced state, a new quasi-stable phase of CeO1.66 has been observed as well.

36 MATERIALS SCIENCE↗

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 OSTI2020

Fossil Power Plant Cyber Security Life-Cycle Risk Reduction: A Practical Framework for Implementation

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2020

Fossil Power Plant Cyber Security Life-Cycle Risk Reduction: A Practical Framework for Implementation

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

Stroboscopic x-ray diffraction microscopy of dynamic strain in diamond thin-film bulk acoustic resonators for quantum control of nitrogen-vacancy centers

Bulk-mode acoustic waves in a crystalline material exert lattice strain through the thickness of the sample, which couples to the spin Hamiltonian of defect-based qubits such as the nitrogen-vacancy (N-V) center defect in diamond. This mechanism has previously been harnessed for unconventional quantum spin control, spin decoherence protection, and quantum sensing. Bulk-mode acoustic wave devices are also important in the microelectronics industry as microwave filters. A key challenge in both applications is a lack of appropriate operando microscopy tools for quantifying and visualizing gigahertz-frequency dynamic strain. Here, in this work, we directly image acoustic strain within N-V center-coupled diamond thin-film bulk acoustic wave resonators using stroboscopic scanning hard x-ray diffraction microscopy at the Advanced Photon Source. The far-field scattering patterns of the nanofocused x-ray diffraction encode strain information entirely through the illuminated thickness of the resonator. These patterns have a real-space spatial variation that is consistent with the bulk strain’s expected modal distribution and a momentum-space angular variation from which the strain amplitude can be quantitatively deduced. We also perform optical measurements of strain-driven Rabi precession of of the N-V center spin ensemble, providing an additional quantitative measurement of the strain amplitude. As a result, we directly measure one of the six N-V spin-stress coupling parameters, 𝑏 =2.73⁢(2) MHz/GPa, by correlating these measurements at the same spatial position and applied microwave power. Our results demonstrate a unique technique for directly imaging ac lattice strain in micromechanical structures and provide a direct measurement of a fundamental constant for the N-V center defect spin Hamiltonian.

acoustic techniques↗

DOE OSTI2022

Adaptive laboratory evolution for increased temperature tolerance of the diatom Nitzschia inconspicua

Abstract Outdoor microalgal cultivation for the production of valuable biofuels and bioproducts typically requires high insolation and strains with high thermal (>37°C) tolerance. While some strains are naturally thermotolerant, other strains of interest require improved performance at elevated temperatures to enhance industrial viability. In this study, adaptive laboratory evolution (ALE) was performed for over 300 days using consecutive 0.5°C temperature increases in a constant temperature incubator to attain greater thermal tolerance in the industrially relevant diatom Nitzschia inconspicua str. Hildebrandi. The adapted strain was able to grow at a constant temperature of 37.5°C; whereas this constant temperature was lethal to the parental control, which had an upper‐temperature boundary of 35.5°C before adaptive evolution. Several high‐temperature clonal isolates were obtained from the evolved population following ALE, and increased temperature tolerance was observed in the clonal, parent, and non‐clonal adapted cultures. This ALE method demonstrates the development of enhanced industrial algal strains without the production of genetically modified organisms (GMOs).

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Virtual Pressure Sensor for Electronic Expansion Valve Control in a Vapor Compression Refrigeration System

Virtual sensor technology, which uses simulation models/algorithms to calculate a value to represent an unmeasured variable or replace a directly measured reading, has attracted many studies in the heating, ventilation, air conditioning and refrigeration (HVAC&R) industry. However, most virtual sensor technologies are developed for fault detection and diagnostics (FDD) purposes, which generally compare the virtual sensor values with actual measured values to detect if any fault occurred and identify the causes that led to the fault. It is rare to see studies focus on control performance of virtual sensors after substituting an actual sensor. This is particularly important for the system with no redundant sensor since a virtual sensor is the most effective way to operate the system in the desirable region when any sensor failure occurs. To address this gap, this paper develops a new virtual pressure sensor technology to substitute the actual pressure measurement for electronic expansion valve (EXV) control in a vapor compression refrigeration system by integrating compressor and valve characteristics. The control performance of this proposed virtual pressure sensor technology under various operating conditions is validated with experimental data. Closed loop EXV control simulations with the proposed virtual pressure sensor are conducted, and the results are analyzed.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Tailoring Cementitious Materials Towards Value-Added Use of Large CO 2 Volumes

Hydraulic cements with alternative chemistries were developed for large-volume and value-added use of carbon dioxide. The hydraulic cements were processed using the energy-efficient mechanochemical technique at room temperature and atmospheric pressure. Carbon dioxide was captured directly from combustion emissions during processing. For this purpose, mechanochemical processing of hydraulic cements was accomplished under a flow of combustion emissions prior to the release of emissions to the atmosphere. The process removed a significant fraction of carbon dioxide from combustion emissions. The hydraulic cements captured carbon dioxide at about 10% of their weight. Two hydraulic cement chemistries were developed, and their mechanochemical processing was successfully scaled-up. The characteristic feature of one chemistry was its relatively low (near-neutral) pH where the integration of carbon dioxide yielded clear value. The second cement chemistry was based on alkali activation of industrial wastes. This chemistry could make value-added use of carbon dioxide, but it had to be refined to control the pH drop caused by CO 2 integration. These two cements render binding effects upon hydration by forming a combination of stable carbonates and aluminosilicates or phosphates. Efforts to develop cement chemistries based solely on carbonates were not successful. The mechanochemical process was found to integrate carbon dioxide into the alternative cement chemistries in the form of disordered and metastable carbonates. During hydration reactions, the disordered/metastable carbonates are either transformed into stable carbonate phases with desired binding efforts, or carbonates get integrated into the primary inorganic binders (hydrates). When compared with mechanochemical processing in pure carbon dioxide, mechanochemical processing in combustion emissions produced hydraulic cements with improved engineering properties. The mechanochemical process was scaled-up, and its variables as well as the raw materials formulations were optimized for implementation at pilot scale. Scale-up was found to enhance the carbon capture potential and the engineering qualities of the resulting hydraulic cements. This was because scale-up raises the intensity of mechanical energy input to raw materials. Certain mechanochemical phenomena cannot be induced, irrespective of the cumulative mechanical energy input, unless the intensity of impact is raised above a minimum level that cannot be achieved in laboratory-scale implementation of the process. Due to this effect, the duration of the mechanochemical process as well as its energy demand could be reduced significantly (by an order of magnitude) upon transition from laboratory to pilot scale, with the hydraulic cements produced at pilot scale offering engineering properties that were superior to those realized in laboratory-scale mechanochemical processing. The hydraulic cements produced at pilot scale via mechanochemical processing under a flow of combustion emissions were thoroughly characterized. They were found to meet standard requirements for ‘General Use’ hydraulic cements. They were compatible with the industrial-scale concrete production and construction practices that are used with the currently prevalent hydraulic cements. The new hydraulic cements with integrated carbon dioxide were found to offer distinct advantages over the currently prevalent Portland cement in terms of net carbon footprint and energy content. The combined raw materials and energy costs of the new hydraulic cements are competitive, and major cost savings can be realized because of the simplified production process that significantly lowers the capital investment in cement production plants. Mechanochemical processing of the new hydraulic cements under a flow of combustion emissions can be implemented using some existing components of cement manufacturing plants; this facilitates adoption of the technology by the cement industry.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Design of a custom vapor transport co-deposition system for scalable production of perovskite solar cells

Vacuum-deposited perovskites provide a more direct path to manufacturing large area solar cells because of ready compatibility with multilayered architectures and historic use in the electronics industry. However, vacuum compatible co-deposition of organic-inorganic perovskites remains difficult due to issues of precisely controlling the organic precursor flux. Here, we demonstrate a manufacturing prototype specifically designed for co-depositing organic-inorganic perovskites and evaluate it with respect to the influence of process parameters on film growth. Through depositing and characterizing methylammonium lead iodide (MAPbI3) perovskite films, we highlight the necessary design requirements while measuring the influence of film growth parameters on deposition rate and perovskite phases.

14 SOLAR ENERGY↗

DOE OSTI2024

Operando study of HfO 2 atomic layer deposition on partially hydroxylated Si(111)

The introduction of atomic layer deposition (ALD), to the microelectronics industry has introduced a large number of new possible materials able to be deposited in layers with atomic thickness control. One such material is the high-κ oxide HfO 2 ; thermally stable and ultrathin HfO 2 films deposited by ALD are a significant contender to replace SiO 2 as the gate oxide in capacitor applications. We present a mechanistic study of the first deposition cycle of HfO 2 on the Si(111) surface using tetrakis(dimethylamido) hafnium (TDMAHf) and water as precursors using operando ambient pressure x-ray photoelectron spectroscopy. Here, we show that the hydroxylation of the clean Si(111) surface by residual water vapor, resulting in a 0.3 monolayer coverage of hydroxyls, leads to instantaneous full surface coverage of TDMAHf. The change in the atomic ratio of Hf to C/N found during the first deposition half-cycle, however, does not match the assumed immediate ligand loss through reaction with surface hydroxyls. One would expect an immediate loss of ligands, indicated by a Hf:N ratio of approximately 1:3 as TDMAHf deposits onto the surface; however, a Hf:N ratio of 1:3.6 is observed. The partial hydroxylation on the Si(111) surface leads to binding through the TDMAHf ligand N atoms resulting in both N and CH 3 being found remaining on the surface post water half-cycle. Although there is evidence of ligand exchange reactions occurring at Si–OH sites, it also seems that N binding can occur on bare Si, highlighting the complexity of the substrate/precursor reaction even when hydroxyls are present. Moreover, the initial low coverage of Si–OH/Si–H appears to severely limit the amount of Hf deposited, which we hypothesize is due to the specific geometry of the initial arrangement of Si–OH/Si–H on the rest- and adatoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Deletion of E184L, a Putative DIVA Target from the Pandemic Strain of African Swine Fever Virus, Produces a Reduction in Virulence and Protection against Virulent Challenge

African swine fever (ASF) is currently causing a major pandemic affecting the swine industry and protein availability from Central Europe to East and South Asia. No commercial vaccines are available, making disease control dependent on the elimination of affected animals. Here, we show that the deletion of the African swine fever virus (ASFV) E184L gene from the highly virulent ASFV Georgia 2010 (ASFV-G) isolate produces a reduction in virus virulence during the infection in swine. Of domestic pigs intramuscularly inoculated with a recombinant virus lacking the E184L gene (ASFV-GDE184L), 40% experienced a significantly (5 days) delayed presentation of clinical disease and, overall, had a 60% rate of survival compared to animals inoculated with the virulent parental ASFV-G. Importantly, all animals surviving ASFV-G-DE184L infection developed a strong antibody response and were protected when challenged with ASFV-G. As expected, a pool of sera from ASFV-G-DE184L-inoculated animals lacked any detectable antibody response to peptides partially representing the E184L protein, while sera from animals inoculated with an efficacious vaccine candidate, ASFV-GDMGF, strongly recognize the same set of peptides. These results support the potential use of the E184L deletion for the development of vaccines able to differentiate infected from vaccinated animals (DIVA). Therefore, it is shown here that the E184L gene is a novel ASFV determinant of virulence that can potentially be used to increase safety in preexisting vaccine candidates, as well as to provide them with DIVA capabilities. To our knowledge, E184L is the first ASFV gene product experimentally shown to be a functional DIVA antigenic marker.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Architecture of the personnel protection systems for Spallation Neutron Source Second Target Station

The Oak Ridge National Laboratory (ORNL) is implementing a major upgrade to the Spallation Neutron Source (SNS) facility, encompassing the addition of the Second Target Station (STS). Preliminary design reviews have been conducted on several STS Personnel Protection Systems (PPS). The reviews focused primarily on the integration with the existing SNS PPS, the new proton transport tunnel, and the target areas. Development of the PPS is ongoing, to ensure a coherent safety system with the mission of protecting users and workers from prompt radiation hazards while providing high beam availability to operations. The STS PPS element in the Integrated Control System (ICS) is a facility-wide system composed of multiple safety subsystems, including the Ring to Second Target (RTST) beam transport tunnel, Target, Bunker and Instruments. Personnel working in all these geographic areas are protected by modular reliable PPS solutions. The safety system enforces access controls, radiation monitoring, beam destination control, and application of critical device inhibit upon detection of abnormal condition. It uses well-documented processes, Common Industrial Protocol (CIP) safety, pulsed test, and redundancy to achieve the desired Safety Integrity Level (SIL). This paper gives an architectural overview of the STS PPS and a detailed safety plan for the SNS facility, addressing safety solutions and human factors.

Michaelides, Tommy [ORNL] (ORCID:0000000190499869)↗

DOE OSTI2021

Evolving Architectures and Considerations to address Distributed Energy Resources and Non-Wired Alternatives

The electric grid is in the beginning stage of a transformation, driven by a combination of shutdowns of coal-fired plants, commissioning of new natural-gas plants, and tremendous growth in energy supply from renewables such as wind, and solar. As utilities navigate this transformation, their progress is supported by advances in Operational Technologies (OT), and Informational Technologies (IT), such as automation, smart inverters, cloud computing, mobile computing, machine learning, big data analytics, which have the potential to enable advanced capabilities more efficiently and at a lower cost. This white paper focuses on the architectural considerations that will allow the industry to transition in a planned manner. It introduces and formalizes two architectural constructs –the data bus and the control bus. The data bus is responsible for carrying all non-operational models and information necessary to drive utility decisions. In contrast, the control bus is responsible for carrying all operational data and control actions taken at the local level, centralized level, or other levels in-between. The paper reviews those architectural considerations, their requirements and how they will evolve. This paper intends to provide a context for vendors, utilities, and their service providers to review and understand the changes that are coming and get ready for them.

24 POWER TRANSMISSION AND DISTRIBUTION↗