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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermal Conductivity Degradation in High Burnup U-Pu-Zr Fuel

Recent advancements in the characterization of irradiated U-Pu-Zr fuels have revealed complexities that challenge existing understanding of constituent redistribution. Traditionally, models have proposed three concentric regions within the fuel, each characterized by distinctive phases and porosity. However, through detailed analysis of high burnup U-Pu-Zr, we discovered the presence of four distinct constituent redistribution regions. Particularly novel is the observation of significant Pu redistribution, a previously unreported phenomenon that necessitates a reevaluation of current models. This work aims to delve deeper into these findings, seeking to correlate mesoscale measurements of thermal diffusivity and respective thermal conductivity with the phases present in each redistribution region. To achieve this objective, we employed mesoscale thermoreflectance methods using the unique, Idaho National Laboratory (INL) developed, Thermal Conductivity Microscope (TCM) at INL’s Irradiated Materials Characterization Laboratory. The TCM employs two tightly focused lasers: one for heating to generate periodic thermal waves in the substrate, and another spatially separated probe laser to detect changes in the optical reflectivity of the gold-coated substrate resulting from thermal wave diffusion. We conducted several thermal diffusivity measurements within each region of constituent redistribution of a U-19Pu-10Zr fuel pin cross section irradiated to 11 at. % burnup. The TCM measurement positions strategically aligned with transmission electron microscopy (TEM) lift-out locations previously collected from the fuel sample. Complementary microstructural analysis techniques such as optical and scanning electron microscopy (OM/SEM), electron probe microanalysis for chemical compositions, and TEM-based selective area electron diffraction (SAED) analysis for crystallographic insights into each phase were also utilized. This comprehensive approach allowed us to correlate local thermal diffusivity data with microstructural characteristics, enabling the computation of local thermal conductivity at each position. The significance of this contribution lies in its pioneering use of the TCM for ternary fuel mesoscale examination, shedding light on the previously overlooked effects of Pu redistribution on local thermal conductivity. By informing current models capturing constituent redistribution and heat transfer, our findings pave the way for more accurate predictions of metallic fuel performance. Moreover, this work sets the stage for future comparisons with similar TCM examinations on U-19Pu-10Zr fuels at ultra-low burnup, facilitating a comprehensive understanding of thermal property changes across different burnup levels. Ultimately, our study not only enriches our understanding of the thermophysical properties of individual redistribution regions within U-Pu-Zr fuel but also offers valuable insights for the design and operational parameters of proposed next-generation fast reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Shape-shifting Elephants: Multi-modal Transport for Integrated Research Infrastructure

Data Acquisition (DAQ) workloads form an important class of scientific network traffic that by its nature (1) flows across different research infrastructure, including remote instruments and supercomputer clusters, (2) has ever-increasing throughput demands, and (3) has ever-increasing integration demands---for example, observations at one instrument could trigger a reconfiguration of another instrument. Today's DAQ transfers rely on UDP and (heavily tuned) TCP, but this is driven by convenience rather than suitability. The mismatch between Internet transport protocols and scientific workloads becomes more stark with the steady increase in link capacities, data generation, and integration across research infrastructure.This position paper argues the importance of developing specialized transport protocols for DAQ workloads. It proposes a new transport feature for this kind of elephant flow: multi-modality involves the network actively configuring the transport protocol to change how DAQ flows are processed across different underlying networks that connect scientific research infrastructure. Multi-modality is a layering violation that is proposed as a pragmatic technique for DAQ transport protocol design. It takes advantage of programmable network hardware that is increasingly being deployed in scientific research infrastructure. The paper presents an initial evaluation through a pilot study that includes a Tofino2 switch and Alveo FPGA cards, and using data from a particle detector.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Operando APXPS for direct probing of Li ion battery LCO electrode/electrolyte interface chemistry during lithiation/delithiation

The real-time interface chemistry between the lithium cobalt oxide (LCO) working electrode and the LiClO 4 /propylene carbonate (PC) electrolyte is investigated during lithiation/delithiation using dip-and-pull ambient pressure photoelectron spectroscopy (APXPS). The APXPS results appear to exhibit the seldom discussed Co 2+ state in the LCO structure, where the operando measurements indicate electron transfer among Co 2+ , Co 3+ , and Co 4+ states. Specifically, the lithiation of LCO reduces the Co 4+ state to both Co 3+ and Co 2+ states, where, as a function of voltage, reduction to the Co 2+ state is initially more pronounced followed by Co 3+ formation. In addition, a delay in surface delithiation is observed during the reverse potential steps. This is discussed in terms of overpotential at the interface measurement position as a consequence of the dip-and-pull setup for this experiment. Finally, the shifts in the apparent binding energies of the spectral features corresponding to the electrolyte and LCO at their interface show that the electrochemical potentials at delithiation voltage steps are different from the lithiation steps at the same applied voltages. This further explains the non-responsive delithiation. The BE shift observed from the LCO surface is argued to be dominantly due to the semi-conductive nature of the sample. Overall, this article shows the importance of operando APXPS for probing non-equilibrium states in battery electrodes for understanding electron transfer in the reactions.

Liu, Qianhui [Uppsala Univ. (Sweden)] (ORCID:00000↗
DOE OSTI2021

Thermal Model for Horizontal In-Water and In-Air Mini-Plate Experiments in the Advanced Test Reactor

Mini-Plate (MP) irradiation tests are a fueled experiment designed for irradiation in multiple test locations in the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL). MP experiments are considered a non-instrumented drop-in test where small aluminum-clad fuel plate samples are cooled directly by the ATR Primary Coolant System (PCS) water. These fueled experiments contain aluminum-clad fuel mini plates consisting of monolithic U-10Mo. Previous thermal analyses have been documented concerning oxide growth[1] and thermal safety margin[2] for the MP-2 experiment. A thermal analysis has been performed on the MP-2 experiment using a new technique for calculating the necessary time after the experiment has been irradiated and reactor shutdown necessary to not exceed the 95% lower bound blister threshold temperature for the fuel in a horizontal in air configuration. A horizontal in water model has also been analyzed and will be discussed. After the experiment is irradiated in the ATR, it is necessary to calculate the fuel meat temperatures at 12 hours after shutdown. This is done to assure that at the 12 hour mark, if this experiment is removed from the reactor and accidentally dropped onto the working tray and is in the most severe geometrical configuration of horizontal (minimum heat transfer) that fission products will not be released. The blister threshold temperature is considered this safety limit. The horizontal in air analysis is also performed considering that the experiment is horizontal in a drained canal and filled with air and natural convection heat transfer with air on the outside. The initial mini-plate testing campaign known as MP-1 [3] has been irradiated and its purpose was to form the base fuel specimens fabricated by various processes so that a single process can be down-selected for qualification. MP-2 will then serve to populate a comprehensive fuel performance data set for the down-selected fabrication process. The MP-2 experiment will be irradiated in several locations of the ATR as shown in Figure 1. The fuel plate thickness and geometry is identical to the MP-1 experiment [3], with the only variable being the fuel meat thickness. This model of the B-12 position is treated as encompassing the I-21, I-24, and B-9 positions since it has more fuel and higher total heat than the other positions. Since the blister threshold temperature is a function of fission density, a series of fission densities is calculated for the B-12 position to cover the other three positions. The B 12 position specifically uses fuel meat that is 0.016 in thick by 3.25 in long and 0.75 in tall. The total plate thickness is 0.050 in. Aluminum cladding forms the barrier between the PCS and the fuel meat. The purpose of this paper is to demonstrate this new technique developed to calculate the necessary decay time after shutdown for a series of fission densities using the ABAQUS [4] finite element and heat transfer code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Solvation Structure and Dynamics of Mg(TFSI) 2 Aqueous Electrolyte

Using ab initio molecular dynamics (AIMD) simulations, classical molecular dynamics (CMD) simulations, small-angle X-ray scattering (SAXS), and pulsed-field gradient nuclear magnetic resonance (PFG-NMR), the solvation structure and ion dynamics of magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI) 2 ) aqueous electrolyte at 1, 2, and 3 m concentrations are investigated. From AIMD and CMD simulations, the first solvation shell of an Mg 2+ ion is found to be composed of six water molecules in an octahedral configuration and the solvation shell is rather rigid. The TFSI - ions prefer to stay in the second solvation shell and beyond. Meanwhile, the comparable diffusion coefficients of positive and negative ions in Mg(TFSI) 2 aqueous electrolytes have been observed, which is mainly due to the formation of the stable [Mg(H 2 O) 6 ] 2+ complex, and, as a result, the increased effective Mg ion size. Finally, the calculated correlated transference numbers are lower than the uncorrelated ones even at the low concentration of 2 and 3 m, suggesting the enhanced correlations between ions in the multivalent electrolytes. This work provides a molecular-level understanding of how the solvation structure and multivalency of the ion affect the dynamics and transport properties of the multivalent electrolyte, providing insight for rational designs of electrolytes for improved ion transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evidence of Polarization‐Type Potential‐Induced Degradation (PID‐p) in the Field and Investigation of the Recovery Mechanism on Bifacial p ‐PERC Modules

This study investigates the polarization-type potential-induced degradation (PID-p) of bifacial glass/glass p-type passivated emitter rear contact (p-PERC) modules in the field and their recovery behavior. Modules were installed with three mounting configurations providing different albedo conditions. System voltage (–600, –1500, and +1500 V) was applied to the cell circuits, with respect to the grounded module frames. No degradation was observed for positively biased modules, but PID-p was identified on the rear side when cells are negatively biased, with maximum power dropping during the first days and stabilizing at values up to 8% loss. Electroluminescence images revealed a variation of the cells' PID-p susceptibility within a module. Three parameters were shown to impact the degradation rate: rear albedo light, voltage, and wetness conditions. Degraded modules were recovered either by (1) a positive bias (+1500 V), (2) outdoor illumination with the front side facing sun, (3) outdoor illumination with the rear side facing sun, or (4) dark storage. A recovery pattern was identified with I–V parameters decreasing to a local minimum before increasing to full recovery. The proposed mechanism is based on the band bending at the rear p-type Si/AlO x/SiN x interface, going from inversion to depletion and accumulation states. Full recovery was achieved in 2–7 h for the modules recovered with the rear side facing sun, four to eight nights for the modules positively biased at night, and 10–20 days for the modules with the front side facing sun. Dark storage showed slower recovery rates as I–V parameters were not improving even after 1 month. Here, the recovery rates were correlated with the net Coulombs transferred during the preceding PID stress: When more Coulombs are transferred during the degradation, the extent of degradation is greater, leading to slower recovery rates.

14 SOLAR ENERGY↗
DOE OSTI2020

Resistive Switching Memory Performance of Two-Dimensional Polyimide Covalent Organic Framework Films

Two-dimensional polyimide covalent organic framework (2D PI-NT COF) films were constructed on indium tin oxide-coated glass substrates to fabricate two-terminal sandwiched resistive memory devices. The 2D PI-NT COF films condensated from the reaction between 4,4',4"-triaminotriphenylamine and naphthalene-1,4,5,8-tetracarboxylic dianhydride under solvothermal conditions demonstrated high crystallinity, good orientation preference, tunable thickness, and low surface roughness. The well-aligned electron-donor (triphenylamine unit) and -acceptor (naphthalene diimide unit) arrays rendered the 2D PI-NT COF films a promising candidate for electronic applications. The memory devices based on 2D PI-NT COF films exhibited a typical write-once-read-many-time resistive switching behavior under an operating voltage of +2.30 V on the positive scan and -2.64 V on the negative scan. A high ON/OFF current ratio (>10 6 for the positive scan and 10 4 -10 6 for the negative scan) and long-term retention time indicated the high fidelity, low error, and high stability of the resistive memory devices. The memory behavior was attributed to an electric field-induced intramolecular charge transfer in an ordered donor-acceptor system, which provided the effective charge-transfer channels for injected charge carriers. Furthermore, this work represents the first example that explores the resistive memory properties of 2D PI-COF films, shedding light on the potential application of 2D COFs as information storage media.

2D covalent organic framework film↗
DOE OSTI2021

Control of plasmons in topological insulators via local perturbations

Here, we use a fully quantum mechanical approach to demonstrate control of plasmonic excitations in prototype models of topological insulators by molecule-scale perturbations. Strongly localized surface plasmons are present in the host systems, arising from the topologically nontrivial single-particle edge states. A numerical evaluation of the random phase approximation equations for the perturbed systems reveals how the positions and the internal electronic structure of the added molecules affect the degeneracy of the locally confined collective excitations, i.e., shifting the plasmonic energies of the host system and changing their spatial charge density profile. In particular, we identify conditions under which significant charge transfer from the host system to the added molecules occurs. Furthermore, the induced field energy density in the perturbed topological systems due to external electric fields is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Mechanism and dynamics of fatty acid photodecarboxylase

Photoenzymes are rare biocatalysts driven by absorption of a photon at each catalytic cycle; they inspire development of artificial photoenzymes with valuable activities. Fatty acid photodecarboxylase (FAP) is a natural photoenzyme that has potential applications in the bio-based production of hydrocarbons, yet its mechanism is far from fully understood. RATIONALE To elucidate the mechanism of FAP, we studied the wild-type (WT) enzyme from Chlorella variabilis (CvFAP) and variants with altered active-site residues using a wealth of techniques, including static and time-resolved crystallography and spectroscopy, as well as biochemical and computational approaches. RESULTS A 1.8-Å-resolution CvFAP x-ray crystal structure revealed a dense hydrogen-bonding network positioning the fatty acid carboxyl group in the vicinity of the flavin adenine dinucleotide (FAD) cofactor. Structures solved from free electron laser and low-dose synchrotron x-ray crystal data further highlighted an unusual bent shape of the oxidized flavin chromophore, and showed that the bending angle (14°) did not change upon photon absorption (step 1) or throughout the photocycle. Calculations showed that bending substantially affected the energy levels of the flavin. Structural and spectroscopic analysis of WT and mutant proteins targeting two conserved active-site residues, R451 and C432, demonstrated that both residues were crucial for proper positioning of the substrate and water molecules and for oxidation of the fatty acid carboxylate by 1 FAD* (~300 ps in WT FAP) to form FAD ∙– (step 2). Time-resolved infrared spectroscopy demonstrated that decarboxylation occured quasi-instantaneously upon this forward electron transfer, consistent with barrierless bond cleavage predicted by quantum chemistry calculations and with snapshots obtained by time-resolved crystallography. Transient absorption spectroscopy in H 2 O and D 2 O buffers indicated that back electron transfer from FAD ∙– was coupled to and limited by transfer of an exchangeable proton or hydrogen atom (step 3). Unexpectedly, concomitant with FAD ∙– reoxidation (to a red-shifted form FAD RS ) in 100 ns, most of the CO 2 product was converted, most likely into bicarbonate (as inferred from FTIR spectra of the cryotrapped FAD RS intermediate). Calculations indicated that this catalytic transformation involved an active-site water molecule. Cryo-Fourier transform infrared spectroscopy studies suggested that bicarbonate formation (step 4) was preceded by deprotonation of an arginine residue (step 3). At room temperature, the remaining CO 2 left the protein in 1.5 μs (step 4'). The observation of residual electron density close to C432 in electron density maps derived from time-resolved and cryocrystallography data suggests that this residue may play a role in stabilizing CO 2 and/or bicarbonate. Three routes for alkane formation were identified by quantum chemistry calculations; the one shown in the figure is favored by the ensemble of experimental data. CONCLUSION Finally, we provide a detailed and comprehensive characterization of light-driven hydrocarbon formation by FAP, which uses a remarkably complex mechanism including unique catalytic steps. We anticipate that our results will help to expand the green chemistry toolkit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

NEAr Transporter (NEAT) Domains: Unique Surface Displayed Heme Chaperones That Enable Gram-Positive Bacteria to Capture Heme-Iron From Hemoglobin

Iron is an important micronutrient that is required by bacteria to proliferate and to cause disease. Many bacterial pathogens forage iron from human hemoglobin (Hb) during infections, which contains this metal within heme (iron–protoporphyrin IX). Several clinically important pathogenic species within the Firmicutes phylum scavenge heme using surface-displayed or secreted NEAr Transporter (NEAT) domains. In this review, we discuss how these versatile proteins function in the Staphylococcus aureus Iron-regulated surface determinant system that scavenges heme-iron from Hb. S. aureus NEAT domains function as either Hb receptors or as heme-binding chaperones. In vitro studies have shown that heme-binding NEAT domains can rapidly exchange heme amongst one another via transiently forming transfer complexes, leading to the interesting hypothesis that they may form a protein-wire within the peptidoglycan layer through which heme flows from the microbial surface to the membrane. In Hb receptors, recent studies have revealed how dedicated heme- and Hb-binding NEAT domains function synergistically to extract Hb’s heme molecules, and how receptor binding to the Hb-haptoglobin complex may block its clearance by macrophages, prolonging microbial access to Hb’s iron. The functions of NEAT domains in other Gram-positive bacteria are also reviewed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

DASSH-F: Subchannel Based Thermal Analysis

The DASSH thermal analysis code is designed to rapidly allow a reactor design engineer to obtain flow rates requirements that satisfy peak temperature constraints in the domain. The advantage of using DASSH over a hand calculation is that it has a more rigorous treatment of the pin power distribution and coolant heat transfer within an assembly and between assemblies. The advantage of using DASSH over a conventional 3D subchannel code or a computational fluid dynamics code (CFD) is that it can obtain the desired solution in a matter of minutes in serial with minor computer memory needs. The DASSH methodology is virtually identical to SUPERENERGY-2 with additional functionalities taken from follow on work to SUPERENERGY-2 done at ANL in the 1980s. DASSH today is an integral component of the Argonne Fast Reactor analysis suite for reactor design work. DASSH obtains the power distribution from a coupled neutron-gamma heating calculation in GAMSOR (including DIF3D) at each time point of a companion fuel cycle analysis calculation with REBUS. The domain in DASSH assumes a hexagonal grid typical for fast reactors with much of the geometry information taken from the DIF3D model. DASSH assumes the assemblies that are loaded into each grid position are ducted to control the coolant flow. Considerable detail is given on the subchannel formulation of DASSH in this document. Much of the formulation and design of the code builds upon research done by previous authors with little new investigation. Thus the decisions made in developing the subchannel model used in DASSH have their origins over 50 years ago. Much of the heat transfer methodology in DASSH is built upon correlations for both the coolant mixing and heat transfer coefficients for pins and ducts. DASSH is thus not a rigorous treatment of a given problem, but a rapid assessment of the temperature field that has known limitations with respect to an experimental measurement or CFD calculation. The DASSH input and output are detailed along with usage of the software. The DASSH output provides tables of evaluated material properties and key coolant and pin temperature results. DASSH can create Python scripts that generate domain summary pictures. DASSH can also generate assembly temperature maps and VTK output files which allow the DASSH solution to be visualized. As the primary purpose of the DASSH software is to compute the coolant and fuel pin temperature distribution for a given model of a reactor, much of the output focus is giving the user quick summary tables needed to assess the performance of a given orifice flow specification. The present version of DASSH has a crude orifice search capability and an efficient orifice flow search capability. The flow search tries to meet user specified constraints for 1) peak 2-sigma clad midwall temperature, 2) peak coolant temperature, and 3) desired bulk outlet temperature. There are many development shortcomings in DASSH detailed in this document, but this version is functional for modern analysis needs. This document serves as the manual for the Fortran based DASSH software that was developed to replace the Python version of DASSH developed as part of the VTR program.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Surface Carboxylate Sensitivity to Electron and Hole Relaxation in Photoexcited Cadmium Sulfide Nanocrystals

Understanding how passivating surface ligands couple to excitonic states in nanocrystal photocatalysts is crucial for controlling nonradiative relaxation pathways which compete with interfacial charge transfer. Here, we report femtosecond transient infrared (IR) spectroscopy to resolve ∼100 fs ligand-exciton coupling between 1S exciton states in oleate-capped cadmium sulfide (CdS) nanocrystals and vibrational modes of surface carboxylates. Differential mid-IR spectra show distinct negative amplitude and positive photoinduced absorption signals at ∼1540 cm –1 (carboxylate asymmetric stretch) and ∼1440 cm –1 (carboxylate symmetric stretch), respectively. Fluence-dependent transient IR measurements reveal that the symmetric stretch is uniquely sensitive to picosecond Auger recombination, while the asymmetric stretch shows no analogous decay. Our results provide direct measurement of femtosecond ligand-exciton coupling in CdS nanocrystals and demonstrate how surface-bound carboxylate ligands serve as carrier-specific reporters of nanocrystal photophysics. Furthermore, these findings offer critical insights for designing and developing predictive models for ligand-mediated strategies in next-generation nanocrystal photocatalysts.

Cadmium sulfide↗
DOE OSTI2025

A Cost-Effective Wave Energy Harvesting System with Maximum Power Point Tracking Capability

In this paper, we propose a low-cost bidirectional four-switch inverter that transfers three-phase energy between a permanent magnet synchronous generator (PMSG) driven by a wave energy collector and the power grid or a local ac load. To achieve high control performance, the machine-side inverter uses a high-gain observer for rotor position estimation and a Lyapunov-based approach for torque control. For the gridside inverter control, we estimate the filter capacitor voltage with a model reference adaptive system and control the dc-link voltage with a Lyapunov-based energy function. We also track the maximum power point from the sea waves with an integral control law that actively matches the generator impedance with that of the wave collection device. The proposed system supports both grid-following/forming modes. We validate our control design with simulation results on a 3-kW hardware setup.

wave energy, power systems integration, control de↗
DOE OSTI2026

A Vibrational Probe of Electrical Doping in N2200 and Fermi-Level Alignment at Polymer Cathode/Metal Cocatalyst/Electrolyte Junctions

Hybrid (photo)­cathodes consisting of conjugated polymer and hydrogen evolution reaction (HER) cocatalysts are an emerging platform for low-cost solar fuel generation. Poly­{[N,N′-bis­(2-octyldodecyl)-naphthalene-1,4,5,8-bis­(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)}, known as P­(NDI2OD-T2) or N2200, is a promising electron accepting material for bulk heterojunction photocathodes. Unlike inorganic (photo)­electrodes, much less is known about the energetic alignment of conjugated polymer electrode/metal/electrolyte junctions. Here, in this work, we investigate the electrical doping behavior in an N2200 cathode and its Fermi-level alignment with gold nanoparticles, which is used here as a model for the hydrogen evolution metal cocatalyst. Through UV/visible, Raman, and attenuated total-reflectance infrared spectroelectrochemistry, we observe the impact of electrical doping on the vibrational frequencies of neutral, anion, and dianion species in N2200, which suggests that electron density changes within the corresponding naphthalene-diimide (NDI) units. Upon one-electron reduction, the $C=O$ stretching frequency of the NDI anion unit (polaron) shows a red shift by ∼ 68 cm –1 . Additionally, the $C=O$ stretching frequency of neutral units in the doped N2200 shows a minor red shift of ∼ 5 cm –1 , suggesting charge transfer from neighboring polaron units. Surface-enhanced Raman spectroscopy measurements of a gold nanoparticle-functionalized N2200 electrode revealed that the Au Fermi level only shifts with that of N2200 upon polaron formation; thus, the formal potential of polymer polaron formation determines the behavior of the catalyst Fermi level, which we posit will modulate reaction capability. This mechanistic study provides a new approach for understanding the nanometer-scale energetics at the conjugated polymer/cocatalyst junction and provides critical insights for the future design of HER (photo)­cathodes.

charge transfer↗
DOE OSTI2022

Towards Energy-Positive Buildings through a Quality-Matched Energy Flow Strategy

Current strategies for net-zero buildings favor envelopes with minimized aperture ratios and limiting of solar gains through reduced glazing transmittance and emissivity. This load-reduction approach precludes strategies that maximize on-site collection of solar energy, which could increase opportunities for net-zero electricity projects. To better leverage solar resources, a whole-building strategy is proposed, referred to as “Quality-Matched Energy Flows” (or Q-MEF): capturing, transforming, buffering, and transferring irradiance on a building’s envelope—and energy derived from it—into distributed end-uses. A mid-scale commercial building was modeled in three climates with a novel Building-Integrated, Transparent, Concentrating Photovoltaic and Thermal fenestration technology (BITCoPT), thermal storage and circulation at three temperature ranges, adsorption chillers, and auxiliary heat pumps. BITCoPT generated electricity and collected thermal energy at high efficiencies while transmitting diffuse light and mitigating excess gains and illuminance. The balance of systems satisfied cooling and heating demands. Relative to baselines with similar glazing ratios, net electricity use decreased 71% in a continental climate and 100% or more in hot-arid and subtropical-moderate climates. Total EUI decreased 35%, 83%, and 52%, and peak purchased electrical demands decreased up to 6%, 32%, and 20%, respectively (with no provisions for on-site electrical storage). Decreases in utility services costs were also noted. These results suggest that with further development of electrification the Q-MEF strategy could contribute to energy-positive behavior for projects with similar typology and climate profiles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Encapsulation of hygroscopic liquids via polymer precipitation in non-aqueous emulsions

Here, encapsulation of ionic liquids (ILs) and phase change materials (PCMs) can overcome limitations associated with bulk materials, e.g., slow mass transfer rates, high viscosities, or susceptibility to external environment. Single step soft-templated encapsulation methods commonly use interfacial polymerization for shell formation, with a multifunctional monomer in the continuous phase and another in the discontinuous phase, and thus do not give pristine core material. We posit that polymer precipitation onto emulsion droplets in non-aqueous emulsions could produce a robust shell without contamination of the core, ideal for the encapsulation of water-sensitive or water-miscible materials. Solutions of commodity polymers were added to the continuous phase of non-aqueous Pickering emulsions stabilized by alkylated graphene oxide (GO) nanosheets such that the change in solubility of the polymer led to formation of robust shells and the production of capsules that could be isolated. We demonstrate that a polymer precipitation approach can produce capsules with pristine core of the IL 1-ethyl-3-methylimidazolium hexafluorophosphate [Emim][PF 6 ] or the salt hydrate PCM magnesium nitrate hexahydrate (MNH) and shell of nanosheets and polystyrene, poly(methyl methacrylate), or polyethylene. The capsules are approximately 80 wt% [Emim][PF 6 ] or >90 wt% MNH, and the core can undergo multiple cycles of solidification and melting without leakage or destruction. This novel, single-step methodology provides a distinct advantage to access capsules with pristine core composition and is amenable to different core and shell, paving the way for tailoring capsule composition for desired applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

How Do You Hear a Quantum Computer Whisper?

Quantum transduction is the process of upconverting microwave quantum signals into optical signals to develop quantum networks through optical fibers outside the dilution refrigerator, enabling connections between quantum technologies on the quantum internet. In this project, upconversion is achieved by directing an optical laser and the microwave quantum signal into an electro-optic bulk crystal. The crystal is housed within a Superconducting Radio Frequency (SRF) cavity designed to maximize the overlap between the microwave field and the crystal volume. In the presence of microwaves, the refractive index of the crystal changes through the Pockels effect. This change in refractive index modifies the propagation of the optical field within the crystal, allowing the quantum information carried by the microwave field to be transferred to the optical field. This study focuses on coupling laser light from suspended waveguide chips into the whispering-gallery modes (WGMs) of the crystal to enable transduction. The coupling efficiency between the optical field in the suspended waveguide and the WGM depends on the position of the laser spot on the crystal. To address this challenge, a feedback-based algorithm is being developed to fine-tune the waveguide position so that the optical signal is coupled efficiently into the crystal. After passing through the crystal, the optical signal is detected by a photodiode connected to an oscilloscope. The algorithm evaluates the coupling quality and iteratively adjusts the waveguide position to maximize coupling efficiency. The expected outcome is an automated waveguide alignment method that improves optical coupling and enables more efficient microwave-to-optical quantum transduction.

Karanastasis, Mihael [Fermilab]↗
DOE OSTI2020

Energetic Tug-of-War between Pt and Leaky TiO 2 : Positive and Negative Effects on the Function of Molecularly-Modified p -Si(111)|TiO 2 |Pt Photocathodes

Photoelectrochemical solar energy conversion to chemical products is a promising avenue towards renewable fuels, and TiO 2 deposition on semiconductor photocathodes is a widespread surface protection strategy. However, the electronic, thermodynamic, and kinetic effects of protection layers on interfacial energetics remains poorly understood. Here, electrochemical data (photocurrent onset and flatband potentials) of p-Si(111)|TiO 2 |Pt is collected in contact with an outer-sphere redox couple. We find that onset potentials shift negatively as a function of increasing oxide thickness, but this effect is not reflected in the flatband potentials. This reveals the mechanism of these shifts is kinetic rather than thermodynamic,and suggests that hole leakage through the TiO 2 is responsible. When Pt nanoparticles are deposited onto the TiO 2 , positive shifts in both the onset and flatband potentials are observed, revealing Pt catalysts are beneficial for more than just increased catalytic rates. These results highlight the importance of understanding the effects of surface modifications on the energetics at the interface in both catalytic and simple electron transfer systems.

14 SOLAR ENERGY↗