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DOE OSTI2024

Performance Demonstration of an Occupancy Sensor-enabled Integrated Solution for Commercial Buildings

Traditionally, a single-loop fixed-gain controller is applied to supply fan (SF) and cooling coil (CC) valve controls while a fixed-damper position control is applied to outdoor air (OA) damper control at air handling units (AHUs) in commercial buildings. With the increasing application of occupancy sensors, the information generated by occupancy sensors is applied to not only reduce the electricity loads from lighting and controllable plug loads, but also reset OA intake and minimum supply airflow setpoints. Meanwhile, these intermittent operation actions greatly elevate the dynamics of AHU systems, which may introduce unstable SF and CC valve operations and inaccurate OA flow control at AHUs and consequently degrade maximum energy efficiency gains. With virtual fan and valve flow meter technologies, two advanced controls, including cascade control and gain scheduling control, can be implemented on both the SF and CC valve, and an advanced control using a virtual OA flow meter can be implemented on OA damper integrated with occupancy sensors. The goal of this project is to demonstrate the savings, cost, and performance of an integrated solution that integrates the three advanced HVAC controls with occupancy sensors to allow accurate and stable AHU operations in real buildings. The project objectives are to: 1) develop and validate an advance SF control algorithm; 2) develop and validate an advanced CC valve control algorithm; 3) validate an algorithm to implement a virtual OA flow meter; and 4) demonstrate the savings, cost, and performance of the integrated solution in real buildings. The technical approaches are to: 1) select a test system at the University of Oklahoma; 2) develop and implement the algorithms of advanced SF and CC valve controls and validate the performance; 3) develop and implement the advanced OA control using a virtual OA flow meter and validate the performance; 4) demonstrate the savings, cost, and performance of the proposed integrated solution with and without three advanced HVAC controls; and 5) disseminate the project results through publications and presentations. For the SF control, both the gain scheduling and cascade controls can improve the fan energy performance by reducing the fan power during the transient period and the fan control performance at lower speeds by reducing fan speed variation. Moreover, the gain scheduling control provides a simple and low-cost solution and is recommended. The fan power savings can reach 30% in a transient period. For the CC valve control, the gain scheduling control can considerably reduce the supply air temperature oscillation range and frequency under both higher and lower load conditions and the control valve response is much more stable. As a result, the gain scheduling control is recommended. The projected pump energy consumption can be reduced by 68.5%. With the developed virtual OA flow meter, the OA can be accurately controlled at its setpoint, which is determined based on the actual number of occupants in the building provided by occupancy sensors. The RMSE of the proposed OA control is 15.9 L/s. The energy data shows that the fan power and CC cooling energy were significantly reduced. On the other hand, the energy savings majorly results from the occupancy sensors and the energy savings by the advanced HVAC controls is minimal because that the controllers in the test AHU were tuned with very slow response. An annual technical savings potential is estimated as 0.5 quads in the commercial sector.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Towards fast and accurate predictions of radio frequency power deposition and current profile via data-driven modelling: applications to lower hybrid current drive

Three machine learning techniques (multilayer perceptron, random forest and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. A single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time to complete, which is acceptable for many purposes, but too slow for integrated modelling and real-time control applications. The machine learning models use a database of more than 16 000 GENRAY/CQL3D simulations for training, validation and testing. Latin hypercube sampling methods ensure that the database covers the range of nine input parameters ( $n_{e0}$ , $T_{e0}$ , $I_p$ , $B_t$ , $R_0$ , $n_{\|}$ , $Z_{{\rm eff}}$ , $V_{{\rm loop}}$ and $P_{{\rm LHCD}}$ ) with sufficient density in all regions of parameter space. The surrogate models reduce the inference time from minutes to $\sim$ ms with high accuracy across the input parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Streamlining and Simplifying the Chemical Separationof Berkelium (249Bk) from Other Actinides/Lanthanides andFission Products

Abstract Separation of an individual heavy actinide from other actinides, lanthanides, and coproduced fission products is challenging not only because of their similarity in chemistry but also because the chemistry of heavy actinides is largely unknown. At present, the cation-exchange chromatography with α-hydroxyisobutyric acid (CX-AHIB) method is used to isolate milli- to picogram quantities of heavy actinides (i.e., 249Bk, 252Cf, 254Es, and 257Fm). This method allows simultaneous separation of these actinides; however, isolating a clean individual product with a high yield has proven challenging. The process is also very slow and labor-intensive and requires precise control of various chemical conditions, such as pH, temperature, and AHIB concentration. Developing a separation scheme for heavy actinides requires identifying their unique feature and then harnessing this feature in the separation process design. The unique characteristic of Bk4+ is that it does not adsorb onto anion exchange resin columns, unlike other tetravalent actinides. This article discusses what makes Bk unique and how this discovery led to a new method for separating Bk from adjacent actinides, lanthanides, and coproduced fission products. The method employed two different resin columns in tandem to separate unwanted actinides from 249Bk, followed by fine cleanup of 249Bk. The advantages of the new Bk method over the CX-AHIB method in Bk production are discussed, and the performance and robustness of the proposed method were assessed in two recent production campaigns.

Chemistry↗

DOE OSTI2020

Photoinduced Dirac semimetal in ZrTe5

Abstract Novel phases of matter with unique properties that emerge from quantum and topological protection present an important thrust of modern research. Of particular interest is to engineer these phases on demand using ultrafast external stimuli, such as photoexcitation, which offers prospects of their integration into future devices compatible with optical communication and information technology. Here, we use MeV Ultrafast Electron Diffraction (UED) to show how a transient three-dimensional (3D) Dirac semimetal state can be induced by a femtosecond laser pulse in a topological insulator ZrTe 5 . We observe marked changes in Bragg diffraction, which are characteristic of bond distortions in the photoinduced state. Using the atomic positions refined from the UED, we perform density functional theory (DFT) analysis of the electronic band structure. Our results reveal that the equilibrium state of ZrTe 5 is a topological insulator with a small band gap of ~ 25 meV, consistent with angle-resolved photoemission (ARPES) experiments. However, the gap is closed in the presence of strong spin-orbit coupling (SOC) in the photoinduced transient state, where massless Dirac fermions emerge in the chiral band structure. The time scale of the relaxation dynamics to the transient Dirac semimetal state is remarkably long, τ ~ 160 ps, which is two orders of magnitude longer than the conventional phonon-driven structural relaxation. The long relaxation is consistent with the vanishing density of states in Dirac spectrum and slow spin-repolarization of the SOC-controlled band structure accompanying the emergence of Dirac fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Towards fast, accurate predictions of RF simulations via data-driven modeling: Forward and lateral models

Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. A single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time to complete, which is acceptable for many purposes, but too slow for integrated modeling and real-time control applications. More accurate simulations with fast electron diffusion are even slower, requiring multiple hours of run time with parallel processing. The machine learning models use a database of 16,000+ GEN-RAY/CQL3D simulations for training, validation, and testing. Latin hypercube sampling methods implemented in πScope ensure that the database covers the range of 9 input parameters (n e0 , T e0 , I p , B t , R 0 , n ∥︀ , Z e f f , V loop , P LHCD ) with sufficient density in all regions of parameter space. The surrogate models reduce the computation time from minutes-hours to ms with high accuracy across the input parameter space. Data-driven surrogate models also allow for solving inverse and “lateral” problems. A surrogate model for the inverse problem maps from a desired current drive or power deposition profile to a set of input parameters that would result in such a profile, while a surrogate model for the lateral problem maps from a measured experimental quantity such as hard x-ray emission to a current drive or power deposition profile. In conclusion, the πScope database creation workflow is flexible and applicable to other RF simulation codes such as TORIC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Beam Non-Uniformity Characterization at the SpinQuest and DarkQuest Experiments

The SpinQuest experiment, including upgrades to SpinQuest designed to increase sensitivity to dark sector searches (commonly known as DarkQuest), utilizes the high-intensity 120 GeV proton beam delivered by the Fermilab Accelerator Complex to probe the inner structure of nucleons and search for new physics beyond the Standard Model. The SpinQuest beam is extracted from the Main Injector synchrotron at Fermilab in what is known as a slow spill . The slow spill involves a complex non-linear half-integer extraction method, which results in non-uniform beam behavior. SpinQuest observes spikes of very high intensity beam which can saturate detectors and reduce trigger efficiency, significantly impacting the experiment's sensitivity. In this project we address this challenge by developing an analysis framework to characterize the beam delivered to SpinQuest. By discovering trends within each spill and by comparing thousands of spills, we can better inform the Accelerator Division and improve the slow spill extraction. We have also begun a collaboration with the Accelerator Division in order to simulate the slow spill and improve the magnet ramp process controls which will improve the uniformity of the beam. These improvements will directly enhance the physics reach of SpinQuest/DarkQuest, increasing their sensitivity to key measurements such as the Sivers function and searches for new physics.

Dolen, James William [Purdue U., Calumet] (ORCID:0↗

DOE OSTI2022

Towards Fast and Accurate Predictions of Radio Frequency Power Deposition and Current Profile via Data-driven Modeling

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Improved Moisture Management Technology for Eco-N-Control Fertilizer

Three fertilizer technologies to manage nitrogen (N) release rates in soil dominate the market today: 1) bulk controlled-release technologies, which use the intrinsic solubility properties of a N-organic co-polymer to control N release; 2) barrier-based controlled-release technologies, which use porous polymer or sulfur coatings as a physical barrier to control N release from encapsulated N nutrients; and 3) slow-release technologies, which use enzyme inhibitors to chemically slow down the transformation of N nutrients into ammonia (NH 3 ) or to temporarily reduce populations of bacteria in the soil that are responsible for converting ammonium (NH 4 + ) to highly soluble nitrates. These technologies are expensive and provide only limited control of N-release rates. Also, from another environmental perspective, synthetic polymer coatings do not decompose easily and will accumulate over time with continuous application of fertilizer. For most of the past two decades we have been developing the Eco-N-Control solid-nitride fertilizer technology, a type of bulk controlled-release technology. With Eco-N-Control, solid-nitride compounds weather like a mineral, slowly releasing N at a rate determined by their composition. Testing by an industrial collaborator, however, showed that earlier versions of Eco-N-Control released at 25% of the desired rate when deployed in unsaturated soils. The overall goal of the current project, therefore, was to strengthen our IP position and the potential for licensing of Eco-N-Control solid-nitride fertilizer technology by developing new ways to manage the level of moisture in contact with the fertilizer when applied to soil thereby ensuring the desired N-release rate. We achieved this goal by developing a biodegradable polymer cross-linking approach that substantially improved performance of our patented solid-nitride fertilizer. We found that cross-linking an environmentally friendly and biodegradable polymer with a mixture of solid nitrides, other N-nutrient compounds and other additives offers several advantages: 1) mechanical robustness of fertilizer beads, 2) chemical stability during storage, 3) maintenance of sufficient water content in the vicinity of the nitride, and 4) control of N-release rates. We also updated our N-release testing protocol to more realistically simulate the conditions found in soil. Finally, we filed an invention disclosure record to protect these new aspects of Eco-N-Control technology, which offers a potential way to lower both agricultural and industrial pollution by providing an efficient N-delivery mechanism to plants.

42 ENGINEERING↗

DOE OSTI2025

Abnormal Slow Phonon Dynamics Toward Prolonging Excited States Dynamics Enabled by Crystalline‐Assembling Donor–Acceptor Molecules

Phonon dynamics are a critical factor to control the optical properties of excited states in light-emitting materials. Here, we report an extremely slow relaxation of photoexcited lattice vibrations enabled by assembling the donor-acceptor (D–A) molecules [2-(9,9-dimethylacridin-10(9H)-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide], namely AC molecules, into dipolar crystal. By using photoexcitation-modulated Raman spectroscopy, we find that the crystalline-lattice vibrations monitored by Raman-scattering laser beam of 785 nm demonstrate an un-usual slow relaxation in the time scale of seconds after ceasing photoexcitation beam of 343 nm in such dipolar crystal. This presents extremely slow phonon dynamics enabled by crystalline-assembling the D–A molecules into a dipolar crystal. Simultaneously, the photoluminescence (PL) exhibits a prolonged behavior, lasting 10 ms after ceasing photoexcitation in dipolar AC crystal. This phenomenon provides an experimental hypothesis that the slow phonon dynamics function as an important mechanism to unusually prolong excited states dynamics upon crystalline-assembling the D–A molecules into dipolar crystal. Here, this hypothesis can be verified by directly suppressing the phonon dynamics through freezing D–A molecular liquid into dipolar crystalline solid at 77 K to largely prolong the PL to 1 s- after removing photoexcitation. Clearly, crystalline-assembling D–A molecules provide the necessary conditions to enable slow phonon dynamics toward prolonging excited states dynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Ripple-Type Control for Enhancing Resilience of Networked Physical Systems

Distributed control agents have been advocated as an effective means for improving the resiliency of our physical infrastructures under unexpected events. Purely local control has been shown to be insufficient, centralized optimal resource allocation approaches can be slow. In this context, we put forth a hybrid low-communication saturation-driven protocol for the coordination of control agents that are distributed over a physical system and are allowed to communicate with peers over a “hotline” communication network. According to this protocol, agents act on local readings unless their control resources have been depleted, in which case they send a beacon for assistance to peer agents. Our ripple-type scheme triggers communication locally only for the agents with saturated resources and it is proved to converge. Moreover, under a monotonicity assumption on the underlying physical law coupling control outputs to inputs, the devised control is proved to converge to a configuration satisfying safe operational constraints. The assumption is shown to hold for voltage control in electric power systems and pressure control in water distribution networks. Numerical tests corroborate the efficacy of the novel scheme.

distributed control↗

DOE OSTI2021

Ripple-Type Control for Enhancing Resilience of Networked Physical Systems: Preprint

Distributed control agents have been advocated as an effective means for improving the resiliency of our physical in-frastructures under unexpected events. While purely local control has been shown to be insufficient, centralized optimal resource allocation approaches can be slow. In this context, we put forth a hybrid low-communication saturation-driven protocol for the coordination of control agents that are distributed over a physicalsystem and are allowed to communicate with peers over a 'hot-line' communication network. According to this protocol, agents act upon on local readings unless their control resources have been depleted, in which case they send a beacon for assistance to peer agents. Our ripple-type scheme triggers communication locally only for the agents with saturated resources, and is proved to converge. Moreover, under a monotonicity assumption on the underlying physical law coupling control outputs to inputs, the devised control is proved to converge to a configuration satisfying safe operational constraints. The assumption is shown to hold for voltage control in electric power systems and pressure control in water distribution networks. Numerical tests on both networks corroborate the efficacy of the novel scheme.

distributed control↗

DOE OSTI2023

Unconventional colloidal aggregation in chiral bacterial baths

Abstract When in equilibrium, thermal forces agitate molecules, which then diffuse, collide and bind to form materials. However, the space of accessible structures in which micron-scale particles can be organized by thermal forces is limited, owing to the slow dynamics and metastable states. Active agents in a passive fluid generate forces and flows, forming a bath with active fluctuations. Two unanswered questions are whether those active agents can drive the assembly of passive components into unconventional states and which material properties they will exhibit. Here we show that passive, sticky beads immersed in a bath of swimmingEscherichia colibacteria aggregate into unconventional clusters and gels that are controlled by the activity of the bath. We observe a slow but persistent rotation of the aggregates that originates in the chirality of theE. coliflagella and directs aggregation into structures that are not accessible thermally. We elucidate the aggregation mechanism with a numerical model of spinning, sticky beads and reproduce quantitatively the experimental results. We show that internal activity controls the phase diagram and the structure of the aggregates. Overall, our results highlight the promising role of active baths in designing the structural and mechanical properties of materials with unconventional phases.

Physics↗

DOE OSTI2024

How Does Escherichia coli Allocate Proteome?

Microorganisms are shown to actively partition their intracellular resources, such as pro- teins, for growth optimization. Recent experiments have begun to reveal molecular com- ponents unpinning the partition; however, it remains unclear quantitatively how individual parts orchestrate to yield precise resource allocation that is both robust and dynamic. Here we developed a coarse-grained mathematical framework that centers on guanosine pentaphosphate (ppGpp)-mediated regulation, and used it to systematically uncover the design principles of proteome allocation in Escherichia coli. Our results showed that cellular ability of resource partition lies in an ultrasensitive, negative feedback control- ling topology with the ultrasensitivity arising from zero-order amino acid kinetics and the negative feedback from ppGpp-controlled ribosome synthesis. In addition, together with the time-scale separation between slow ribosome kinetics and fast turnovers of ppGpp and amino acids, the network topology confers the organism an optimization mechanism which mimics sliding mode control, a nonlinear optimization strategy that is widely used in man-made systems. We further showed that such a controlling mechanism is robust against parameter variations and molecular fluctuations, and is also efficient for biomass production over time. Furthermore, this work elucidates the fundamental controlling mechanism of E. coli proteome allocation, thereby providing insights into quantitative microbial physiology as well as the design of synthetic gene networks.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Radiolytically reworked Archean organic matter in a habitable deep ancient high-temperature brine

Abstract Investigations of abiotic and biotic contributions to dissolved organic carbon (DOC) are required to constrain microbial habitability in continental subsurface fluids. Here we investigate a large (101–283 mg C/L) DOC pool in an ancient (>1Ga), high temperature (45–55 °C), low biomass (10 2 −10 4 cells/mL), and deep (3.2 km) brine from an uranium-enriched South African gold mine. Excitation-emission matrices (EEMs), negative electrospray ionization (–ESI) 21 tesla Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS), and amino acid analyses suggest the brine DOC is primarily radiolytically oxidized kerogen-rich shales or reefs, methane and ethane, with trace amounts of C 3 –C 6 hydrocarbons and organic sulfides. δ 2 H and δ 13 C of C 1 –C 3 hydrocarbons are consistent with abiotic origins. These findings suggest water-rock processes control redox and C cycling, helping support a meagre, slow biosphere over geologic time. A radiolytic-driven, habitable brine may signal similar settings are good targets in the search for life beyond Earth.

Science & Technology - Other Topics↗

DOE OSTI2020

Water and vapor transport in algal‐fungal lichen: Modeling constrained by laboratory experiments, an application for Flavoparmelia caperata

ABSTRACT Algal‐fungal symbionts share water, nutrients, and gases via an architecture unique to lichens. Because lichen activity is controlled by moisture dynamics, understanding water transport is prerequisite to understand their fundamental biology. We propose a model of water distributions within foliose lichens governed by laws of fluid motion. Our model differentiates between water stored in symbionts, on extracellular surfaces, and in distinct morphological layers. We parameterize our model with hydraulic properties inverted from laboratory measurements of Flavoparmelia caperata and validate for wetting and drying. We ask: (1) Where is the bottleneck to water transport? (2) How do hydration and dehydration dynamics differ? and (3) What causes these differences? Resistance to vapor flow is concentrated at thallus surfaces and acts as the bottleneck for equilibrium, while internal resistances are small. The model captures hysteresis in hydration and desiccation, which are shown to be controlled by nonlinearities in hydraulic capacitance. Muting existing nonlinearities slowed drying and accelerated wetting, while exaggerating nonlinearities accelerated drying and slowed wetting. The hydraulic nonlinearity of F. caperata is considerable, which may reflect its preference for humid and stable environments. The model establishes the physical foundation for future investigations of transport of water, gas, and sugar between symbionts.

Potkay, Aaron↗

DOE OSTI2021

Transforming ESM Physical Parameterization Development Using Machine Learning Trained on Global Cloud-Resolving Models and Process Observations

ESMs robustly predict that 21st century greenhouse warming will slowly increase global mean precipitation, rapidly increase extreme precipitation, and increase subtropical drought. ESMs agree less about precipitation trends and extremes over particular land regions critical to human societies, e. g. in semi-arid regions such as California or the Sahel, or in wetter climates prone to monsoonal rainfall (e. g. southeast Asia) or to tropical cyclones and flooding from mesoscale convective systems (e. g. the southeastern U.S.) Deep convective parameterizations and poor representation of orography and complex vegetated land surfaces contribute to this inter-model spread; clouds, aerosols and sea-surface temperature biases are also key. Reducing regional precipitation projection uncertainty has enormous planning value for water supplies, land use, wildfire, hydropower, flood control, etc. IPCC-class ESMs are making painfully slow progress on this.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Intelligently Partitioned Phasor-EMT Hybrid Simulations of Large-Scale, High-IBR Power Systems

As the penetration level of power electronics-interfaced renewables such as photovoltaics (PV) and wind has surged in modern electric grids, new operational risks caused by the dynamics of those inverter-based resources (IBRs) are emerging in parallel. Lessons learned from various grid events include that the impact of IBRs on system-level grid stability will become prominent along with the increase of renewables and that the short-timescale dynamic impacts of IBRs on grid stability are not fully captured by current commercial dynamic simulation tools [1] [2]. For example, IBRs can be controlled to mitigate those destabilizing interactions, but conventional phasor-domain tools (e.g. PSS/E, PSLF) often cannot capture that; likewise, the existing electromagnetic transient (EMT) simulation tools (e.g. PSCAD, EMTP) can simulate detailed IBR controls, but for large power systems with many IBRs, slow simulation speeds severely impede the ability to study dynamic events [3] [4]. Massively paralleling simulations using high-performance computing (HPC) can help address this, especially now that cloud-based HPC capability is widely available, but today s EMT tools are not HPC-compatible, and parallelization of dynamic simulation solvers is not trivial because each region can dynamically affect the others. Thus, dynamic simulation of grids with very large numbers of IBRs potentially poses a barrier to the ongoing energy transition.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Extraction Kinetics of Rare Earth Elements from Ion-Adsorbed Underclays

Citric acid has been identified as an environmentally sustainable organic acid capable of leaching up to ~30% of easily accessible REEs from underclay material. An analysis of the leaching profiles was performed to discern the reaction rates, extraction efficiencies, and potential leaching mechanisms of REEs and cations of interest from ion-adsorbed underclays. The initial leaching stage follows a slow intraparticle diffusion mechanism followed by a second stage controlled by a mixed diffusion regime. The leaching profiles of Ca and P were similar to those of REEs, suggesting that REEs are most likely derived from mineral surfaces such as hydroxyapatite or crandallite rather than predominately from underclays. Fitting to a modified diffusion control model found diffusion-controlled leaching to be the primary mechanism whereas non-diffusive mechanisms made up about 22% of the extracted REEs. Gangue cations associated with underclays had less non-diffusive leaching than REE species, indicating that their leaching kinetics may be dominated by diffusion from within the material or potentially from product layer formation. Fitting to Boyd plots further indicated that REEs were leached following intraparticle diffusion control. These results have important implications for the development of more efficient and sustainable methods for extracting REEs or critical minerals from alternative feedstocks.

Prem, Priscilla↗