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DOE OSTI2025

Advances in supervisory control strategies for a heat pump centric HVAC system − a comprehensive review on applications

There is an increase in research investigating the development and deployment of supervisory controllers that enable high efficiency electrically driven vapor compression heat pumps operating within grid interactive efficient buildings to provide demand side management. This paper reviews over sixty relevant case studies within this domain that focus on commercial off-the-shelf heat pumps whose primary task is providing space conditioning. The concept of a heat pump-centric heating, ventilation, and air-conditioning system is introduced, accompanied by a detailed overview of various kinds of electric heat pumps and building-level thermal energy storage configurations. Additionally, the different types of supervisory controller designs, including rule-based control and model predictive control, are discussed, along with the various methods for communication between a supervisory controller and a downstream heat pump’s local controller. A comparative analysis is conducted in order to categorize the reviewed case studies based on their system design, supervisory control algorithm, and validation methodology. This detailed analysis allows the review to establish current research trends, identify potential gaps, and suggest future directions for the development of this technology. Overall, the authors recommend that more future research be devoted to low-cost practical retrofits that allow for easy integration of active thermal energy storage within heat pump-centric heating, ventilation, and air-conditioning system systems that utilize direct expansion heat pumps. We also suggest more research into the development and deployment of supervisory controllers that can properly communicate with commercial off-the-shelf heat pump local controller available control inputs, e.g., zone temperature setpoint. Lastly, more rigorous experimental demonstrations of advanced supervisory control within real and or closed-loop, transient/ quasi-steady state environments are necessary to reduce industry wide skepticism of this technology.

Demand side management↗

DOE OSTI2020

Perspectives on intrinsic toughening strategies and passivation of perovskite films with organic additives

We report on the inclusion of 5-aminovaleric acid (5-AVA)—a bulky, long-chained organic molecule—as an additive to enhance the mechanical integrity of hybrid perovskite films. We studied a range of organic cation additives and found that 5-AVA was the most effective at improving cohesion energy, a key metric of mechanical reliability. MAPbI 3 films reinforced with 5-AVA added in 5% concentration increased cohesion energy 12-fold from 0.53 J/m 2 to 6.04 J/m 2 , an effect which is attributed to increased plasticity and crack deflection around grain boundaries of the additive-containing perovskite. The addition of 5-AVA also improves V oc in perovskite solar cells and carrier lifetimes with a minimal decrease in PCE, attributed to passivation reducing defect and trap densities. A Tauc plot analysis of the bandgap shows that 5-AVA increases the band gap of the perovskite, correlating with reduced film stress compared to MAPbI 3 . Finally, the usage of 5-AVA improves the intrinsic thermomechanical reliability, but this improvement comes at the penalty of slightly reduced device efficiency due to reduced charge extraction from the presence of the bulky, insulating organic additive.

14 SOLAR ENERGY↗

DOE OSTI2025

A theoretical study of the upper bound of surface elevation variance in the Phillips initial stage during wind-wave generation

The resonance mechanism in the initial of wind-wave generation proposed by Phillips is a foundation of wind-wave generation theory, but a precise theoretical quantification of wave energy growth in this initial stage has not been obtained yet after more than six decades of research. In this study, we aim to address this knowledge gap by developing an analytical approach based on a novel complex analysis method to theoretically investigate the temporal evolution of the wave energy in the Phillips initial stage. We quantitatively derive and analyse the growth behaviour of the surface wave energy and obtain an analytical solution for its upper bound. Our result highlights the crucial effects of surface tension. Because the phase velocity of gravity–capillary waves has a minimal value at a critical wavenumber, gravity–capillary waves and gravity waves (which neglect surface tension) exhibit distinct resonance curve properties and wave energy growth behaviours. For gravity waves, the resonance curve extends indefinitely; for gravity–capillary waves, it either forms a finite-length curve or does not exist, depending on the wind speed. The leading-order term of the upper-bound solution of the energy of gravity waves increases linearly over time, while for gravity–capillary waves, the term increases linearly over time under strong wind conditions but remains finite under weak wind conditions. This theoretical study provides an analytical framework for the generation of wind-waves in the Phillips initial stage, which may inspire further theoretical, numerical and experimental research.

58 GEOSCIENCES↗

DOE OSTI2025

Semiconducting Electrides Derived from Sodalite: A First-Principles Study

Electrides are ionic crystals, with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable batteries, and display technology. Among this class of materials, electride semiconductors can further expand the horizon of potential applications due to the presence of a band gap. However, there are only limited reports on semiconducting electrides, hindering the understanding of their physical and chemical properties. In recent work, we initiated an approach to derive potential electrides via selective removal of symmetric Wyckoff sites of anions from existing complex minerals. Herein, we present a follow-up effort to design semiconducting electrides from parental complex sodalites. Among four candidate compounds, we found that a cubic Ca 4 Al 6 O 12 structure with the I-43m space group symmetry exhibits perfect electron localization at the sodalite cages, with a narrow electronic band gap of 1.8 eV, making it suitable for use in photocatalysis. Analysis of the electronic structures reveals that a lower electronegativity of the surrounding cations drives greater electron localization and promotes the formation of an electride band near the Fermi level. Our work proposes an alternative approach for designing new semiconducting electrides under ambient conditions and offers guidelines for further experimental exploration.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The influence of protein electrostatics on potential inversion in flavoproteins

Biology uses relatively few electron-transfer cofactors, tuning their potentials, electronic couplings, and reorganization energies to carry out the required chemistry. It is remarkable that the potential ordering of two-electron transfer active flavins can be normal (first oxidation at low potential and second oxidation at high potential) or inverted, and the gap between the potentials can be as large as one volt. Analysis based on structural bioinformatics and electrostatics indicates that the ordering of the flavin redox potential is influenced by protein electrostatics. In all 36 flavoproteins examined, the introduction of a negative charge near the flavin in silico increases the extent of potential inversion (by lowering the electrochemical potential of the second electron-transfer step); the introduction of a positive charge near the flavin favors normally ordered potentials. We also find that the addition of positive charges increases the electrochemical potential for the naturally occurring one-electron transition in flavodoxins (between deprotonated hydroquinone and neutral semiquinone) and also increases the second one-electron transition in bifurcating flavins (between anionic semiquinone and fully oxidized flavin). Finally, we find that proximity of a proton acceptor, notably conserved arginine, supports proton-coupled electron transfer because it may act as a proton acceptor, promoting potential inversion. This key arginine residue may enable two-electron transfer chemistry by promoting the proton-coupled electron transfer process over the pure electron transfer process, suggesting how a protein's flavin environment may influence one- or two-electron chemistry in flavoproteins.

Singh, Niven [Duke Univ., Durham, NC (United State↗

DOE OSTI2024

Unveiling Structural Heterogeneity and Imbalance of Gold Decahedral Nanoparticles using Four-dimensional Scanning Transmission Electron Microscopy

Multi-twinned structures have been observed in technologically important crystal systems, for example diamond cubic and face-centered cubic (FCC) lattices, that include materials such as diamond, silicon, a wide range of noble metals, and their nanoscale counterparts. Beyond atomic building blocks, the special arrangements also occur in the self-assembly of nanoparticles (NP) and μm-sized colloidal particles and occupy parts of their phase diagrams. Spanning a wide range of length scales, the universality of the structures arises when the systems attempt to achieve multitwinned structures by overcoming geometric misfits during minimizing surface energies with entirely {111} or close-packing facets. While it is fundamental to understand how strain is sustained upon twinned structures and symmetry breaking, the knowledge will be paramount in practical aspects such as guiding and controlling the thin film growth, anisotropic NP growth, and self-assembly of NPs. Au decahedral (Dh) NP, as the most prevalent multi-twinned model system, fits five tetrahedral motifs into a circle by sharing an axis resulting in a geometric misfit angle of 7.35°, or a disclination with power of -7.35°. Postulating how Au FCC lattice adopts the misfit, theoretical models have been developed to address the underlying lattice symmetry and inhomogeneous strain distribution separately. Yet, experimental reports regarding the former have been limited due to the relatively large X-ray beam sizes that do not fit the sizes of NPs. On the other hand, though the latter has been widely adapted in the thermodynamics of small (<10 nm) multi-twinned nanoparticles, previous literature has shown that, at edge length of 17 nm, the theory’s is invalidated by shear strain that is observed in a defect-free Au Dh NP by high-resolution transmission electron microscopy (HR-TEM) imaging. Though the advancement of aberrationcorrected scanning transmission electron microscopy (AC-STEM) imaging and ab initio calculation techniques brings new opportunities, along with challenges in complicated image analysis and limitation in particle size (usually below 10 nm), the gap between nanoscale and mesoscale has never been extended to gain insight from atomic system with straightforward interaction potentials.

4D-STEM↗

DOE OSTI2021

Origins of electronic bands in the antiferromagnetic topological insulator MnBi 2 Te 4

Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi 2 Te 4 , its electronic structure remains a topic under debates. In this work, we perform a thorough spectroscopic investigation into the electronic structure of MnBi 2 Te 4 via laser-based angle-resolved photoemission spectroscopy. Through quantitative analysis, we estimate an upper bound of 3 meV for the gap size of the topological surface state. Furthermore, our circular dichroism measurements reveal band chiralities for both the topological surface state and quasi-2D bands, which can be well reproduced in a band hybridization model. A numerical simulation of energy-momentum dispersions based on a four-band model with an additional step potential near the surface provides a promising explanation for the origin of the quasi-2D bands. Our study represents a solid step forward in reconciling the existing controversies in the electronic structure of MnBi 2 Te 4 , and provides an important framework to understand the electronic structures of other relevant topological materials MnBi 2n Te 3n+1 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Exotic silicon phases synthesized through ultrashort laser-induced microexplosion: Characterization with Raman microspectroscopy

Exotic metastable phases of silicon formed under high pressure are expected to have attractive semiconducting properties including narrow band gaps that open up novel technological applications. Confined microexplosions induced by powerful ultrashort laser pulses have been demonstrated as an advanced tool for the creation of new high-pressure phases that cannot be synthesized by other means. Tightly focused laser pulses are used to generate localized modifications inside the material structure, providing the possibility for precise controlled band-gap engineering. In this study, noninvasive Raman spectroscopy was used for analysis of laser-modified zones in silicon and to determine the metastable high-pressure phases contained. Low laser energies induced the formation of amorphous-only silicon, while higher energies led to crystalline silicon polymorphs within the modifications, albeit under considerable residual stress up to 4.5 GPa. The presence of the structurally similar r8-Si, bc8-Si, and bt8-Si phases is revealed, as well as other yet to be identified phases, and the stacking-related 9R Si polytype is evidenced, presumably stress-induced by the highly compressed laser-modified zone. The ab initio random structure searching approach is used to calculate the Raman signatures and to help identify different Si polymorphs. The findings of this study by Raman spectroscopy from ultrashort laser-induced microexplosion sites may yield insights into the local structure and properties of new silicon metastable phases and the prospect of utilizing exotic phases for extending current applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A Conceptual Architecture for a Quantum-HPC Middleware

Abstract-Quantum computing promises potential for science and industry by solving certain computationally complex problems faster than classical computers. Quantum computing systems evolved from coupled to classical computing nodes (HPC). With the increasing monolithic systems towards modular architectures comprising multiple quantum processing units (QPUs) scale, middleware systems that facilitate the efficient coupling of quantum-classical computing are becoming critical. Through an in-depth analysis of quantum applications, integration patterns and systems, we identified a gap in understanding Quantum HPC middleware systems. We present a conceptual middleware to facilitate reasoning about quantum-classical integration and serve as the basis for a future middleware system. An essential contribution of this paper lies in leveraging well-established high performance computing abstractions for managing workloads, tasks, and resources to integrate quantum computing into HPC systems seamlessly

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Report on the 4th Marine Energy Instrumentation and Data Workshop

The 4th Marine Energy Instrumentation and Data workshop was held on March 16 - 17 2022. This gathering brought together marine energy (ME) developers, researchers, and stakeholders to discuss the current state of ME technologies and the industry's instrument and data needs. The overall objective of the workshop was to identify gaps facing the ME industry for needed data collection, processing, and analysis. This report contains findings and recommendations derived from the discussions and presentations during the workshop.

16 TIDAL AND WAVE POWER↗

DOE OSTI2026

Virtual Power Plant Architecture and Resilient Design

Virtual Power Plants (VPPs) represent a fundamental shift in electric grid operations, aggregating distributed energy resources (DERs) such as solar panels and battery storage to deliver utility-scale grid services traditionally provided by centralized power plants. This report examines the unique architectural, operational, and digital assurance considerations that distinguish VPPs from conventional utility infrastructure as they scale from pilot projects to mainstream deployment across the United States. While VPPs offer significant opportunities for grid modernization and enhanced flexibility, their distributed, multi-stakeholder architecture introduces distinct security challenges that differ fundamentally from traditional generation facilities. The analysis identifies risks in VPP operations, including device-level security gaps, platform vulnerabilities, and communication protocol weaknesses that create expanded attack surfaces compared to centralized power plants. Through examination of real-world incidents and emerging threat patterns, the report demonstrates how some VPPs' reliance on consumer-owned devices, public internet infrastructure, and complex vendor ecosystems require new approaches to digital assurance and operational security. The findings provide practical guidance for utilities, regulators, and aggregators to implement robust security frameworks and operational best practices essential for maintaining grid reliability as VPP deployment accelerates under the Federal Energy Regulatory Commission (FERC) Order 2222 and related regulatory initiatives.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Application of Mobile Energy Storage for Enhancing Power Grid Resilience: A Review

Natural disasters can lead to large-scale power outages, affecting critical infrastructure and causing social and economic damages. These events are exacerbated by climate change, which increases their frequency and magnitude. Improving power grid resilience can help mitigate the damages caused by these events. Mobile energy storage systems, classified as truck-mounted or towable battery storage systems, have recently been considered to enhance distribution grid resilience by providing localized support to critical loads during an outage. Compared to stationary batteries and other energy storage systems, their mobility provides operational flexibility to support geographically dispersed loads across an outage area. This paper provides a comprehensive and critical review of academic literature on mobile energy storage for power system resilience enhancement. As mobile energy storage is often coupled with mobile emergency generators or electric buses, those technologies are also considered in the review. Allocation of these resources for power grid resilience enhancement requires modeling of both the transportation system constraints and the power grid operational constraints. These aspects are discussed, along with a discussion on the cost–benefit analysis of mobile energy resources. The paper concludes by presenting research gaps, associated challenges, and potential future directions to address these challenges.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1976

Measurements of solar magnetic fields by Fourier transform techniques. II - Saturated and blended lines

Fourier techniques have been exhaustively calibrated using Unno's (1956) results for the absorption profile of a simple Zeeman triplet. If a simple transformation is applied to the normalized line depths, then magnetic-field strengths and inclination angles can be measured very accurately from noisy saturated line profiles. Systematic errors caused by saturation effects can be estimated and reduced by varying one parameter. When a significant fraction of the line profile is unsplit and unpolarized, large errors may be made in measurements of low fields, unless the line is sufficiently weak. For a weak line, a vertical field of 1600 gauss can be measured to 10% accuracy even when 70% of the line profile is stray light. These stray-light errors are troublesome in measuring fields of gaps and pores but not sunspots. Numerical results of the error analysis are presented graphically.

Tarbell, T. D.↗

NASA NTRS1980

A propagation effects handbook for satellite systems design. A summary of propagation impairments on 10-100 GHz satellite links, with techniques for system design

This handbook provides satellite system engineers with a concise summary of the major propagation effects experienced on Earth-space paths in the 10 to 100 GHz frequency range. The dominant effect, attenuation due to rain, is dealt with in terms of both experimental data from measurements made in the U.S. and Canada, and the mathematical and conceptual models devised to explain the data. Rain systems, rain and attenuation models, depolarization and experimental data are described. The design techniques recommended for predicting propagation effects in Earth-space communications systems are presented. The questions of where in the system design process the effects of propagation should be considered, and what precautions should be taken when applying the propagation results are addressed in order to bridge the gap between the propagation research data and the classical link budget analysis of Earth-space communications system.

Kaul, R.↗

NASA NTRS1982

Comparison of Orbiter STS-2 development flight instrumentation data with thermal math model predictions

Thermal performance verification of Reusable Surface Insulation (RSI) has been accomplished by comparisons of STS-2 Orbiter Flight Test (OFT) data with Thermal Math Model (TMM) predictions. The OFT data was obtained from Development Flight Instrumentation RSI plug and gap thermocouples. Quartertile RSI TMMs were developed using measured flight data for surface temperature and pressure environments. Reference surface heating rates, derived from surface temperature data, were multiplied by gap heating ratios to obtain tile sidewall heating rates. This TMM analysis resulted in good agreement of predicted temperatures with flight data for thermocouples located in the RSI, Strain Isolation Pad, filler bar and structure.

Norman, I.↗

NASA NTRS2002

Procedure for Tooth Contact Analysis of a Face Gear Meshing With a Spur Gear Using Finite Element Analysis

A procedure was developed to perform tooth contact analysis between a face gear meshing with a spur pinion using finite element analysis. The face gear surface points from a previous analysis were used to create a connected tooth solid model without gaps or overlaps. The face gear surface points were used to create a five tooth face gear Patran model (with rim) using Patran PCL commands. These commands were saved in a series of session files suitable for Patran input. A four tooth spur gear that meshes with the face gear was designed and constructed with Patran PCL commands. These commands were also saved in a session files suitable for Patran input. The orientation of the spur gear required for meshing with the face gear was determined. The required rotations and translations are described and built into the session file for the spur gear. The Abaqus commands for three-dimensional meshing were determined and verified for a simplified model containing one spur tooth and one face gear tooth. The boundary conditions, loads, and weak spring constraints were determined to make the simplified model work. The load steps and load increments to establish contact and obtain a realistic load was determined for the simplified two tooth model. Contact patterns give some insight into required mesh density. Building the two gears in two different local coordinate systems and rotating the local coordinate systems was verified as an easy way to roll the gearset through mesh. Due to limitation of swap space, disk space and time constraints of the summer period, the larger model was not completed.

Bibel, George↗

NASA NTRS2005

STS-114: Discovery Day 6 Post MMT Meeting

Wayne Hale, Space Shuttle Deputy Program Manager and Steve Poulos, Orbiter Program Manager, discuss the damage assessment from the tiles that came off the Space Shuttle Discovery during launch. Poulos presents charts and discusses in detail the following topics: 1) Composite Tile Damage/Gap Filler Sites Evaluation; 2) Protruding Ceramic Shim Aft of the Nose Landing Gear Door (NLGD); 3) Protruding Chine Gap Filler; 4) RH NLGD Tile Damage; 5) RH NLGD Damage Analysis; 6) Left Wing Tile Damage; 7) Comparison of Ground Test Results vs. FD5 Focused Inspection; 8) Current Status: Focused Inspection 721L07-01 ITVC FD5 Image of Panel 7L Apex 9) Current Status: Focused Inspection Lower Panel 7L721L07-02; 10) Current Status Focused Inspection 721L10-02 Lower Panel 10L Close-up view; and 11) Window 1 Blanket. The presentation ends with a question and answer period from the news media.

Source record↗

NASA NTRS2005

STS-114: Discovery Day 6 Post MMT Meeting

Wane Hill, Deputy Manager of the Space Shuttle Program, and Steve Poulos, Manager, Orbiter Project Office discussed damage assessments caused during ascent. Steve further detailed the damage analysis and assessments with chart presentation of composite tile damage and gap filler sites evaluation, protruding ceramic shim, left wing tile damage, comparisons of ground test results versus FD5 focused inspection, and the window 1 blanket. Gap fillers, the STS-73, thermal protection, temperature range, heating and heating range, aerodynamics, aerothermodynamics, risk, foam damage, tile adhesions, and extravehicular activities are topics covered with the News media.

Source record↗