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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Field Demonstration of Residential DER Service-Oriented Load Participation

Amidst a concerning surge in power consumption during peak hours, coupled with heightened power grid instability, and driven by a growing demand for electricity, aggregations of Distributed Energy Resource are becoming a viable means for providing essential reliability services.Electric utility companies have proactively implemented Demand Response programs for decades. These programs employ Direct Load Control methods to enhance power grid stability, achieved by controlling customers’ Distributed Energy Resource during peak hours to reduce power consumption. However, a notable drawback of Direct Load Control has been high unenrollment rates of DR program participants due to customer discomfort.Therefore, the underlying issue of over-consumption persists. To address these concerns, this paper introduces a Service-Oriented Load Participation approach to providing grid services such as Demand Response. Leveraging a Service-Oriented Architecture, this method offers the advantage of efficient service management and provisioning within the system. The SOLP approach not only aims to reduce power consumption but also to maintain customer satisfaction by ensuring a comfortable grid service experience.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Isolated Metal Sites in Cu–Zn–Y/Beta for Direct and Selective Butene-Rich C 3+ Olefin Formation from Ethanol

Direct and selective production of C 3+ olefins from bioethanol remains a critical challenge and important for the production of renewable transportation fuels such as aviation biofuels. In this study, we report a Cu–Zn–Y/Beta catalyst for selective ethanol conversion to butene-rich C 3+ olefins (88% selectivity at 100% ethanol conversion, 623 K), where the Cu, Zn, and Y sites are all highly dispersed. The ethanol-to-butene reaction network includes ethanol dehydrogenation, aldol condensation to crotonaldehyde, and hydrogenation to butyraldehyde, followed by further hydrogenation and dehydration reactions to form butenes. Cu sites play a critical role in promoting hydrogenation of the crotonaldehyde C═C bond to form butyraldehyde in the presence of hydrogen, making this a distinctive pathway from crotyl alcohol-based ethanol-to-butadiene reaction. Reaction rate measurements in the presence of ethanol and acetaldehyde (543 K, 12 kPa ethanol, 1.2 kPa acetaldehyde, 101.9 kPa H 2 ) over monometallic Zn/Beta and Y/Beta catalysts indicate that Y sites have higher C–C coupling rates than over Zn sites (initial C–C coupling rate, 6.1 × 10 –3 mol mol Y –1 s –1 vs 1.2 × 10 –3 mol mol Zn –1 s –1 ). Further, Lewis-acidic Y-site densities over Cu–Zn–Y/Beta with varied Y loadings are linearly correlated with the initial C–C coupling rates, suggesting that Lewis-acidic Y sites are the predominant sites that catalyze C–C coupling in Cu–Zn–Y/Beta catalysts. Control experiments show that the dealuminated Beta support is important to form higher density of Lewis-acidic Y sites in comparison with other supports such as silica, or deboronated MWW despite similar atomic dispersion of Y sites and Y–O coordination numbers over these supports, leading to more than 9 times higher C–C coupling rate per mole Y over dealuminated Beta relative to other supports. This study highlights the significance of unique combination of metal sites in contributing to the selective valorization of ethanol to C 3+ olefins, motivating for exploring multifunctional zeolite catalysts, where the presence of multiple sites with varying reactivities and functions allows for controlling the predominant molecular fluxes toward the desired products in complex reactions.

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

Charting a Path for Research and Development of Reliability and Resilience in South Asia's Power Sector

The power sector in South Asia faces several trends with the potential to impact its reliability and resilience. Rapidly increasing demand, coupled with an increasing reliance on variable renewable resources and the circular linkages with climate change points to an increasing need to understand the extent of climate impacts on both the electricity load and the electricity generation. These larger shifts are also coupled with opportunities near the grid edge that could have a large impact on system planning and operations, such as electrification of the transport sector, increased reliance on buildings to serve a broader set of loads and be flexible resources for utilities, more efficient use of industrial and agricultural loads, and growth in distributed energy resources such as rooftop solar and batteries. It is critical that as this transformation takes place that expectations for reliability and resilience of the grid continue to increase in the region. The South Asia Group for Energy (SAGE), composed of USAID, the US Department of Energy, and three national laboratories, has been tasked with providing an overview of the research and development resources necessary to understand the upcoming challenges for the power system as it pertains to reliability and resilience. This discussion paper identifies some of the key trends and connections that are important for power sector reliability and resilience and provides a starting point for eliciting feedback from power sector stakeholders about their experiences and needs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Allosteric control of olefin isomerization kinetics via remote metal binding and its mechanochemical analysis

Abstract Allosteric control of reaction thermodynamics is well understood, but the mechanisms by which changes in local geometries of receptor sites lower activation reaction barriers in electronically uncoupled, remote reaction moieties remain relatively unexplored. Here we report a molecular scaffold in which the rate of thermal E-to-Z isomerization of an alkene increases by a factor of as much as 10 4 in response to fast binding of a metal ion to a remote receptor site. A mechanochemical model of the olefin coupled to a compressive harmonic spring reproduces the observed acceleration quantitatively, adding the studied isomerization to the very few reactions demonstrated to be sensitive to extrinsic compressive force. The work validates experimentally the generalization of mechanochemical kinetics to compressive loads and demonstrates that the formalism of force-coupled reactivity offers a productive framework for the quantitative analysis of the molecular basis of allosteric control of reaction kinetics. Important differences in the effects of compressive vs. tensile force on the kinetic stabilities of molecules are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Thermomechanical Modeling of Copper

The plastic deformation of metals is a dissipative process. Some fraction of the plastic work is converted to heat which, given the temperature dependent response of metals, produces a thermal-mechanical coupling. In various cases, for instance when the loading is dynamic, this interaction can impact the resulting response of a material and/or system. Thus, appropriately capturing the heat generation from plastic work is necessary for various solid mechanics analysis. Determination of the fraction of work converted to heat has been long studied. Recent developments have demonstrated that the fraction is not constant but depends on various state variables. Resolving these features requires combined modeling and experimental studies. To this end, 304L stainless steel – a poor thermal conductor – was recently subjected to such an investigation. Advanced modeling capabilities were deployed to assess novel thermomechanically coupled experiments. As a complement to that study, in the current work a similar investigation is performed on copper – a good thermal conductor – to assess performance on the opposite end of the spectrum. The current document discusses these modeling efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Design and validation of a cold load for characterization of CMB-S4 detectors

We present the design and validation of a variable temperature cryogenic blackbody source, hereinafter called a cold load, that will be used to characterize detectors to be deployed by CMB-S4, the next-generation ground-based cosmic microwave background (CMB) experiment. Although cold loads have been used for detector characterization by previous CMB experiments, this cold load has three novel design features: (1) the ability to operate from the 1 K stage of a dilution refrigerator (DR), (2) a 3He gas-gap heat switch to reduce cooling time, and (3) the ability to couple small external optical signals to measure detector optical time constants under low optical loading. The efficacy of this design was validated using a 150 GHz detector array previously deployed by the Spider experiment. Here, thermal tests showed that the cold load can be heated to temperatures required for characterizing CMB-S4’s detectors without significantly impacting the temperatures of other cryogenic stages when mounted to the DR’s 1 K stage. Additionally, optical tests demonstrated that external signals can be coupled to a detector array through the cold load without imparting a significant optical load on the detectors, which will enable measurements of the CMB-S4 detectors’ optical time constants.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Design and validation of a cold load for characterization of cosmic microwave background stage 4 detectors

We present the design and validation of a variable temperature cryogenic blackbody source, hereinafter called a cold load, that will be used to characterize detectors to be deployed by cosmic microwave background stage 4 (CMB-S4), the next-generation ground-based cosmic microwave background (CMB) experiment. Although cold loads have been used for detector characterization by previous CMB experiments, this cold load has three innovative design features: (1) the ability to operate from the 1-K stage of a dilution refrigerator (DR), (2) a He3 gas-gap heat switch to reduce cooling time, and (3) the ability to couple small external optical signals to measure detector optical time constants under low optical loading. The efficacy of this design was validated using a 150-GHz detector array previously deployed by the Spider experiment. Thermal tests showed that the cold load can be heated to temperatures required for characterizing CMB-S4’s detectors without significantly impacting the temperatures of other cryogenic stages when mounted to the DR’s 1-K stage. In addition, optical tests demonstrated that external signals can be coupled to a detector array through the cold load without imparting a significant optical load on the detectors, which will enable measurements of the CMB-S4 detectors’ optical time constants.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

DECOVALEX-2023: Task C Final Report

The Full-scale Emplacement (FE) heater experiment at the Mont Terri Underground Rock Laboratory (URL) was designed and conducted by Nagra to replicate an emplacement tunnel of Nagra’s reference repository design at 1:1 scale. Alongside testing the technical feasibility of constructing disposal tunnels, emplacing waste containers in the tunnels and then backfilling them, the main goals of the FE experiment are (1) to obtain a better understanding of the coupled effects of induced thermo-hydro-mechanical (THM) processes that may occur and (2) to validate existing coupled THM models (Müller et al., 2017). A key aspect of ensuring safety for repositories located in low-permeability rock involves minimizing any damage to the rock itself, thereby preserving its integrity and promoting a stable environment Amongst a number of processes that could damage the rock is the increase in pore pressure due to thermal loading caused by heat emitted from the waste. To reduce the potential damage of the rock, it is important to analyse the evolution of heat over time due to the heat load of the containers and assess possible consequences by coupled THM models. The aim of Task C of DECOVALEX-2023 was to build 3D numerical models of the FE experiment, focussing in particular on the heating induced pore pressure change in the Opalinus Clay. Data from a large number of sensors were available from the FE experiment for model comparison. These sensors measured temperature and relative humidity in the bentonite around the heaters, and temperature, pressure and displacement/strain in the surrounding Opalinus clay. Data were available from the start of excavation (April 2012) up to August 2020 for most sensors (more than 5 years from the start of heating in December 2014). To fulfil the overall aim of the task, the work was broken down into a number of steps, starting with simpler models to build confidence in each team’s approach and then moving to more complex models that better represent the FE experiment. Step 0 consisted of 2D benchmark models, gradually increasing the number of processes that are represented from thermal (T) only models in Step 0a, to coupled thermal hydraulic (TH) models in Step 0b with a representation of changing porosity, to coupled thermo-hydro-mechanical (THM) models in Step 0c, where porosity changes are calculated by the mechanical model. A detailed specification of processes, parameters, initial and boundary conditions was provided for this step, with the ambition that all teams would work towards close agreement in their model results, thus building confidence in the model implementations. vi It was not straightforward to achieve agreement between the teams, so additional steps (Step 0b2, 0b3, 0c2, 0c3) were added along with derivation of some analytical solutions against which the models could be compared. The reasons for the differences between teams were investigated and found to be caused primarily by different conceptual model assumptions (including temperature dependence of the thermal expansion of water), different model formulations (including porosity evolution) and differences in modelled domain sizes, boundary conditions and grid discretisation. This demonstrates that comparisons between multiple modelling teams and/or comparison with analytical results and experimental data are highly beneficial in providing an indication of uncertainty in model predictions. At the conclusion of Step 0, almost all teams had achieved a close agreement in model results and those that had not achieved an agreement knew the reason for this. Step 1 moved from 2D models to 3D models of the FE experiment without adding technical features like shotcrete or EDZ, and only considering the heating phase. Initially the 3D model was tightly specified to continue to build confidence in the model implementations (Step 1a). The results of Step 1a were compared to the data from the FE-experiment without the teams seeing the data. The teams were then provided with a sub-set of the data from the FE-experiment and invited to consider how best to use the large dataset for model comparison (Step 1b). Teams were then asked to use the data provided to calibrate their models, only changing material property values rather than adding features or processes to their models (Step 1c). In Step 1, teams were asked to only model the heating phase of the experiment, so pressure in the Opalinus Clay was reported as change in pressure since the initial conditions were specified rather than modelled. The change from 2D to 3D models was accompanied by an increase in the dispersion of results between the teams. Some of this was resolved during the task, but some remained and is potentially due to model discretisation. Calibration of parameters was useful in improving the fit of the models to the data but the remaining differences indicated that the models were missing features or processes. In Step 2, the teams were asked to update their models with additional features and processes as well as calibrating parameters to try and improve the fit of the models to the data. Teams were encouraged to represent ventilation of the open FE tunnel prior to backfilling with heaters and bentonite and in Step 2, the absolute pressure in the Opalinus Clay was compared between the teams. Teams took different approaches, but there was consideration of adding shotcrete and an EDZ into the model, representing stress change during excavation and different approaches to modelling ventilation of the FE tunnel. Overall, the documented results showed a very good agreement for temperature. The results for porewater pressure evolution showed a significant improvement for most teams compared to Step 1c with a good agreement to the measurements for several teams whereas some teams overpredicted the pressure increase and others overpredicted the drainage effect especially for the sensors close to the heater. Step 3 was an opportunity for teams to use the models developed in Step 1 and Step 2 to make predictions about the temperature and pressure changes that will be expected at the FE experiment over the next few years in light of the planned changes in thermal output of the heaters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Impact of electrode porosity architecture on electrochemical performances of 1 mm-thick LiFePO4 binder-free Li-ion electrodes fabricated by Spark Plasma Sintering

Thick electrodes with high active material loadings have been intensively studied over the last couple of decades in pursuit of achieving high energy density systems. To optimize and enhance the electrochemical performance of such electrodes, one has to control the pore morphology by, for example, varying the pore size and shape, and the level of porosity. In the present work, the fabrication of thick binder-free LiFePO4 (LFP) electrodes with two different pore sizes (12 and 20 mu m) and porosities (21 vol% and 44 vol%) using Spark Plasma Sintering (SPS) and templating approach is reported. The well-controlled porous architecture inside the thick electrodes is realized by fine-tuning experimental parameters. The impact of porosity architecture on electrochemical performance is quantified and correlated with the 3D tortuosity values determined from both micro-computed tomography and electrochemical impedance-based experimental methods. Based on the micro-computed tomography data analysis, estimated tortuosity values along X, Y, and Z axes reveal an anisotropic effect perpendicularly to the SPS compression axis (Z-direction). This is particularly profoundly observed in the samples with larger pores (20 mu m). The correlation between morphological properties and the rate capability performance is established indicating that the capacity loss happens mainly due to the Li-ion diffusion limitations.

Cathode material↗
DOE OSTI2021

Variational Self-Consistent Theory for Beam-Loaded Cavities

A new variational theory is presented for beam loading in microwave cavities. The beam{field interaction is formulated as a dynamical interaction whose stationarity according to Hamilton’s principle will naturally lead to steady-state solutions that indicate how a cavity’s resonant frequency, Q and optimal coupling coefficient will detune as a result of the beam loading. A driven cavity Lagrangian is derived from first principles, including the effects of cavity wall losses, input power and beam interaction. The general formulation is applied to a typical klystron input cavity to predict the appropriate detuning parameters required to maximize the gain (or modulation depth) in the average Lorentz factor boost, (Δ γ). Numerical examples are presented, showing agreement with the general detuning trends previously observed in the literature. The developed formulation carries several advantages for beam-loaded cavity structures. It provides a self-consistent model for the dynamical (nonlinear) beam{field interaction, a procedure for maximizing gain under beam-loading conditions, and a useful set of parameters to guide cavity-shape optimization during the design of beam-loaded systems. Enhanced clarity of the physical picture underlying the problem seems to be gained using this approach, allowing straightforward inclusion or exclusion of different field configurations in the calculation and expressing the final results in terms of measurable quantities. Two field configurations are discussed for the klystron input cavity, using finite magnetic confinement or no confinement at all. Formulating the problem in a language that is directly accessible to the powerful techniques found in Hamiltonian dynamics and canonical transformations may potentially carry an additional advantage in terms of analytical computational gains, under suitable conditions

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Data Challenges for Structural Health Monitoring of Electrical Machines [Slides]

Induction motors (ID) consist of a stator and a rotor. Induction motor slip decreases with decreasing load. Induction motor slip decreases with decreasing load. This talk will focus on removing closely coupled power grid frequencies in an effort to observe the true dynamic response signature of induction motors. Using the time difference between the zeros, we found the frequency as it changes over time for each of the 3 phases. The frequencies of the 3 phases were averaged to reduce the effects of sidebands on the instantaneous frequency. The frequencies of the 3 phases were averaged to reduce the effects of sidebands on the instantaneous frequency. The Kalman filter rapidly synchronizes with the expected output. The sidebands were recreated using spectral subtraction. The frequency domain shows the reduction in magnitude of the power grid frequency the Kalman output was subtracted out. Kalman filtering also reveals important data about the sidebands in healthy motors. The Continuous Wavelet Transform is an alternative to a Bandpass IIR filter used in the analysis of the acceleration data. Analysis of the acceleration data reveals 4 sidebands around the slip frequency.

42 ENGINEERING↗
DOE OSTI2025

The influence of wind veer and drivetrain flexibility on fatigue loading for large floating wind turbines

To reduce costs, offshore wind turbines are expected to be designed with significantly increased rotor diameters. Larger turbines become more flexible and span a larger portion of the atmospheric boundary layer. With these changes, the validity of traditional modeling assumptions should be investigated. This work challenges two common assumptions: (1) that the drivetrain can be considered rigid (except in torsion) and does not couple with the rotor and tower and 2) that wind directional change with height (veer) does not greatly influence the fatigue damage in the tower, blades and drivetrain. Two large semi-submersible floating wind turbines are considered: a 15 and a 22 MW reference turbine. Both use direct-drive generators. Aero-hydro-servo-elastic simulations are performed using OpenFAST, with drivetrain bending flexibility and main bearing response implemented in the coupled analysis. The turbines are subjected to a set of load cases at below-, near- and above-rated mean wind speeds, assembled based on the 3 km Norwegian reanalysis (NORA3) hourly wind and wave hindcast data for Utsira Nord, off the coast of Norway. In each load case, conditions with and without veer are simulated to evaluate the influence of veer on damage equivalent loads (DELs) of the turbine tower, blades and main bearings. Further, these load cases are applied to evaluate the influence of drivetrain flexibility on aero-elastic turbine response. The results indicate that, depending on the veer gradient, mean wind speed, operating regime and turbine size, veer can be very important for tower-top DELs and the fluctuations of main bearing radial loads, while main bearing and blade-root flapwise DELs are less affected. Considering these specific load cases and turbine models, drivetrain flexibility is found to significantly influence tower-top DELs of the largest turbine: the tower-top fore-aft and torsional damage equivalent moments of the 22 MW turbine are reduced by more than 20 % at near-rated wind speeds when the drivetrain is modeled as flexible.

17 WIND ENERGY↗
DOE OSTI2021

A semi-coupled aero-servo-hydro numerical model for floating vertical axis wind turbines operating on TLPs

Floating vertical axis wind turbines (VAWTs) have many advantages over floating horizontal axis wind turbines (HAWTs) at large scales in deep water; however, there are several key challenges to overcome as well. One of the challenges is accurate prediction of the dynamic motion and loads performance of a floating VAWT. Here, a new semi-coupled aero-servo-hydro method is developed to assess dynamic responses of a floating VAWT by modeling the system as a 7-degree-of-freedom (7-DOF) model: the supporting platform is considered as a 6-DOF rigid body; the rotation of the rotor is considered as the 7th DOF. Aerodynamic, hydrodynamic, and mooring loads and control of the rotor speed are fully considered. This model can predict performance of floating VAWTs with reasonable fidelity according to validation with OrcaFlex through static and dynamic responses of a floating VAWT with Darrieus rotor operating on a new tension-leg platform (TLP). Being a reduced complexity model, the 7-DOF model can be efficiently applied to assess performance of the newly designed floating VAWT. This model is used to examine the relative contributions of aerodynamic and wave loads imparted to the floating system and the benefits of a three-bladed VAWT over a two-bladed VAWT through dynamic and fatigue analysis.

17 WIND ENERGY↗
DOE OSTI2021

Evaluating Utility-Scale PV-Battery Hybrids in an Operational Model for the Bulk Power System

Systems that combine solar photovoltaic and battery energy storage technologies (PV-BES) are increasingly being proposed and deployed on the bulk power system. The operations and value of PV-BES systems have been extensively studied from the project developer's perspective through analyses that maximize plant-level revenue. However, PV-BES hybrids' operational characteristics are seldom studied from the perspective of bulk power system operators, who seek to optimize the performance of a suite of generation and storage assets that are connected via the transmission network. This work presents modeling approaches for representing and evaluating PV-BES hybrids in a model that optimizes operations across the bulk power system. Its novel contributions include demonstrating a technique to modify a unit commitment and dispatch model to represent the operational synergies of PV-BES hybrids. In particular, we describe the challenges and an approach for representing so-called DC-coupled PV-BES - which utilize a single bi-directional inverter - as a dispatchable resource in a commercial, production cost model (PCM), PLEXOS. We demonstrate this technique in a PCM study of the Los Angeles Department of Water and Power (LADWP) test system, by replacing existing PV and battery generators on the test system with our PV-BES hybrids. We then pursue scenario analysis that is designed to isolate the various drivers of operational strategies for DC-coupled PV-BES hybrids, including the nature of coupling, PV penetration on the system, and varying inverter loading ratios (or degrees of over-sizing of the PV field). Results from the analysis include utilization profiles for the PV DC energy across available pathways, dispatch profiles for the battery component, and the hybrid technologies' impacts on system-wide production costs. The approach presented in this paper can be used in any PCM that is looking to study PV-BES hybrids as a resource in different power system configurations and services.

14 SOLAR ENERGY↗
DOE OSTI2025

Dynamic modelling and control strategy of a temperature-driven metal hydride cooling system for buildings

A temperature-driven coupled metal hydride (MH) based thermal energy storage (TES) system can allow to shave and shift the peak energy demand in buildings. The high energy density and long-term (seasonal) energy storage capability are its major advantages over other energy storage methods. The dynamic nature of the MH operation, however, requires controlled hydrogen transfer between the coupled MHs at a rate needed to meet the building's transient load. While temperature-driven MH systems are studied in the literature, their application in buildings and control are scarcely reported. Here, this paper presents a control-based dynamic modeling of the temperature-driven coupled MH-TES system for building cooling applications. The dynamic model is developed in MATLAB(R) Simulink environment, considering the thermodynamic and kinetic behaviors of the MH systems. Based on a preliminary analysis of a property database of over 337 hydrides, we select around 1600 MH pairs suitable for building cooling applications. Each of these MH pairs is studied for their performance using the dynamic model, and among all, Zr 0.76 Ti 0.24 Ni 1.16 Mn 0.63 V 0.14 Fe 0.18 -Ti 0.85 Zr 0.15 Cr 1.2 Mn 0.8 MH pair showed fast dynamics along with high coefficient of performance (COP) of 0.71. A parametric investigation is performed on this MH pair to understand the effect of operating temperatures. Finally, three proportional-integral (PI) feedback controllers are investigated to regulate the temperature, pressure and mass exchange between the coupled MH pairs. The developed PI controller is sufficiently capable of rejecting the signal noise from the hydrogen flow and internal heat exchange processes with root mean square error of 5.78 W between reference and actual cooling load.

08 HYDROGEN↗
DOE OSTI2025

Interligand Coupling Drives Fast Triplet Energy Transfer Routes in PbS/Tetracene Quantum Dot Hybrids

The binding of photoactive organic ligands to inorganic quantum dots (QDs) creates a versatile hybrid architecture that allows access to photophysical processes such as efficient triplet exciton generation with near-infrared radiation. Here we report the subnanosecond generation of a hybrid triplet state with mixed ligand-QD character by replacing native oleate ligands on small PbS QDs with 5,12-tetracenepropiolic acid, a bifunctional ligand with two carboxylic acids that tends to lie face-on with the QD surface at low loadings. The face-on geometry engenders a regime of strong electronic coupling that is evident in steady-state absorption and hastens triplet energy flow by several orders of magnitude compared with more typical tetracene-based ligands exhibiting weak coupling. We further determined via Fourier transform infrared (FTIR) and supported by density functional theory (DFT)-based geometry optimizations that high ligand loading causes a shift in QD-ligand mutual disposition toward an edge-on geometry that instigates the formation of intermolecular excited states characterized by triplet excimer-like features in photoluminescence and transient absorption. Our results demonstrate the ability to control strongly coupled ligand-QD systems toward ultrafast generation of photophysically relevant species such as triplets that are valuable for photon upconversion and catalysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Materials Dynamics

The Materials Dynamics area of leadership focuses on understanding process-structure-properties-performance (PSPP) relationships for the extreme conditions of dynamic loading. This research encompasses controlled synthesis of materials to meet dynamic performance requirements and entails computational coupling across length and time scales for three-dimensional microstructure modeling. For this leadership area, we define dynamic loading as strain rates ≥ 10 3 /s and often, high pressures. A key grand challenge of this area is to predict and measure the evolution of microstructural phases, defect structures, and electronic structure under dynamic conditions while also measuring local temperature to understand transition states. Solving this challenge will require agile, multi-dimensional data analysis and interpretation capability.

36 MATERIALS SCIENCE↗