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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Pyridine-containing substrate analogs are restricted from accessing the human cytochrome P450 8B1 active site by tryptophan 281

The human oxysterol 12α-hydroxylase cytochrome P450 8B1 (CYP8B1) is a validated drug target for both type 2 diabetes and nonalcoholic fatty liver disease, but effective selective inhibitors are not yet available. Herein, steroidal substrate-mimicking compounds with a pyridine ring appended to the C12 site of metabolism were designed as inhibitors, synthesized, and evaluated in terms of their functional and structural interactions with CYP8B1. While the pyridine nitrogen was intended to coordinate the CYP8B1 active site heme iron, none of these compounds elicited shifts in the CYP8B1 Soret absorbance consistent with this type of interaction. However, when CYP8B1 was cocrystallized with the pyridine-containing compound with the 3-keto-Δ4 steroid backbone most similar to the endogenous substrate, it was apparent that this ligand was bound in a channel leading to the active site, instead of near the heme iron. Inspection of this structure suggested that tryptophan 281 directly above the heme might restrict active site binding of potential inhibitors with this design. This hypothesis was supported when a CYP8B1 W281F mutation did allow all three compounds to coordinate the heme iron as designed. These results indicated that the design of next-generation CYP8B1 inhibitors should be compatible with the low-ceiling tryptophan immediately above the heme iron.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Design and Experimental Demonstration of an Additive Manufactured Smart Oxy-Methane Burner for High Pressure and Supercritical Combustion

Pressurized oxy combustion-based systems can improve efficiency by recovering latent heat of the steam in the Flue Gas and achieving 90% CO2 capture. In addition, the novel Directly Heated Supercritical Carbon Dioxide (DH-SCO2) power cycles can achieve high thermal efficiencies and provide nearly full carbon capture. Additionally, due to the reduction of flue gas at higher pressure, smaller system size and capital cost reductions are also possible. Recent thermodynamic analysis of the DH-SCO2 cycle performed by the UTEP research team shows that combustion conditions in the vicinity of 300 bar pressure and 1000-1400 K temperature allow for relatively high system efficiencies while operating within the limit of available combustor materials. However, the realization of a directly heated supercritical power cycle requires combustion systems to operate in supercritical conditions and at temperature far below the blowout limit of conventional flames (above 1500 K). The thermodynamic properties along with the combustion properties and kinetics are unexplored at such conditions. Additionally, the interaction of the supercritical environment with energy components is also unknown. High-pressure combustion tests are performed using a smart burner at some intermediate pressure ranges (<20 bar) to help minimize these knowledge gaps. The knowledge obtained from the high-pressure test will assist in understanding the combustion chamber pressurization mechanism, ignition and flame behavior at the elevated pressure. The obtained data will act as a systematic first step in testing at higher pressures of 100 and 300 bar pressures.The primary purpose of this Dissertation is to demonstrate the operability of a low NOx smart burner for oxy-methane combustion at high pressure (< 20 bar) and scalable up to supercritical conditions. A shear co-axial smart burner is designed with a real-time temperature monitoring capability to understand the burner face interaction at high-pressure conditions. In addition, the burner has four independent injection ports to allow the independent injection of fuel and dilution gases in the combustor. The maximum operating capability of the burner is 575 kWth. The burner was fabricated using a Laser Powder Bed Fusion process with Nickel Alloy 718. A powder removal technology was invented comprising ultrasonic vibration, liquid nitrogen exposure and media blasting to remove powders from internal channels of the burner. The burner operability tests are performed in the high-pressure combustor and the swirl combustor. The high-pressure combustor was used to investigate the burner operability and thermal soak back at different pressurized conditions. The experimental tests in high-pressure combustor up to 275 kWth input resulted in 16.5 bar chamber pressure and 198°C thermal soaks back to the burner. The burner was capable of providing the required thermal input within a 3% deviation range. In addition, soot formation occurred at high-pressure tests. The swirl combustor was used to observe the flame stability of the burner. Flame lift-off was observed for jet velocities above 450 m/s. Additionally, lift-off decreased for low co-flow velocities. CO2 dilution experiments showed increased flame instabilities for all conditions above 50% dilution ratios. At lower thermal inputs, partial flame blow-offs occurred for dilution ratios above 50%. All conditions significantly reduced the flame temperature and increased the flame lift-off height. Finally, a 2nd generation AM smart burner was designed using the knowledge from the 1st generation burner experiments. The 2nd generation burner incorporated two sets of swirlers with 0.9 swirl no. A cooling system was also designed for long-duration tests at higher pressures. The thermal input and division of the burner's power are kept the same as the 1st generation burner. The burner is to be fabricated using nickel-alloy 718 for high-pressure handling capability. The design can sustain at high-pressure conditions up to 100 bar.

Islam, Md Nawshad Arslan↗
DOE OSTI2022

Machine Learning Assisted HPC Workload Trace Generation for Leadership Scale Storage Systems

Monitoring and analyzing a wide range of I/O activities in an HPC cluster is important in maintaining mission-critical performance in a large-scale, multi-user, parallel storage system. Center-wide I/O traces can provide high-level information and fine-grained activities per application or per user running in the system. Studying such large-scale traces can provide helpful insights into the system. It can be used to develop predictive methods for making predictive decisions, adjusting scheduling policies, or providing decisions for the design of next-generation systems. However, sharing real-world I/O traces to expedite such research efforts leaves a few concerns; i) the cost of sharing the large traces is expensive due to this large size, and ii) privacy concern is an issue.We address such issues by building an end-to-end machine learn- ing (ML) workflow that can generate I/O traces for large-scale HPC applications. We leverage ML based feature selection and gener- ative models for I/O trace generation. The generative models are trained on I/O traces collected by the darshan I/O characterization tool over a period of one year. We present a two-step generation process consisting of two deep-learning models, called the feature generator and the trace generator. The combination of two-step generative models provides robustness by reducing the bias of the model and accounting for the stochastic nature of the I/O traces across different runs of an application. We evaluate the performance of the generative models and show that the two-step model can generate time-series I/O traces with less than 20% root mean square error.

Paul, Arnab↗
DOE OSTI2025

Plasma-Assisted Surface Nitridation of Proton Intercalatable WO 3 for Efficient Electrocatalytic Ammonia Synthesis

Electrocatalytic nitrogen reduction (eNRR) offers a green pathway for the production of NH 3 from N 2 and H 2 O under ambient conditions. Transition metal oxynitrides (TMO x N y ) are among the most promising catalysts but face challenges in achieving a high yield and faradaic efficiency (FE). This work develops a hybrid WO x N y /WO 3 catalyst with a unique heterogeneous interfacial complexion (HIC) structure. This design enables in situ generation and delivery of highly active hydrogen atoms (H*) in acidic electrolytes, promoting nitrogen hydrogenation and the formation of nitrogen vacancies (Nv) on the WO x N y surface. This significantly enhances the selectivity of eNRR for NH 3 synthesis while suppressing the hydrogen evolution reaction (HER). A simple two-step fabrication process─microwave hydrothermal growth followed by plasma-assisted surface nitridation─was developed to fabricate the designed catalyst electrode, achieving an NH 3 yield of 3.2 × 10 –10 mol·cm –2 ·s –1 with 40.1% FE, outperforming most TMN/TMO x N y electrocatalysts. Multiple control experiments confirm that the eNRR follows an HIC-enhanced Mars–van Krevelen (MvK) mechanism.

Catalysts↗
DOE OSTI2023

The need for ion-exchange membranes with high charge densities

Ion-exchange membranes (IEMs) are essential for controlling ion transport in electrochemical membrane-based technologies for water purification, energy generation, and energy storage. In general, IEMs must exhibit high ionic conductivity and selectivity, both of which are significantly influenced by the charge and water content of the hydrated membrane. In this perspective, we compiled the charge and water contents of approximately 1,000 IEMs reported over the past several decades to assess their range and variability, as well as to reveal gaps and set clear targets for future membrane design. We compared the charge and water content of negatively and positively charged membranes, as well as membranes developed for desalination and energy applications. The majority of IEMs, regardless of structure or intended application, have volumetric charge densities below 3 mol/L[membrane]. This narrow range of charge densities limits the performance of IEMs and contributes to the observed tradeoff between ion throughput and selectivity. It is critical to develop IEMs with higher charge densities to overcome this performance limitation. Further, we highlighted several design strategies that yielded IEMs with fixed charge densities higher than 3 mol/L[membrane]. These strategies provide valuable insights and can guide the design of next-generation IEMs with high charge densities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling Offshore Wind Farm Performance in Coastal Low-Level Jets Using Coupled Mesoscale-Microscale Large Eddy Simulations

Accurately predicting wind farm reliability under complex offshore atmospheric conditions remains a key challenge, particularly during noncanonical meteorological events such as coastal low-level jets (LLJs). LLJs, characterized by strong nonmonotonic vertical shear and directional veer, depart significantly from the simplified inflow assumptions embedded in conventional design standards, low-fidelity engineering models, and microscale large eddy simulations of the atmospheric boundary layer. In this work, we use the virtual wind farm framework—an exascale, graphics processing unit–accelerated large eddy simulation platform coupled with high-fidelity aeroservoelastic turbine models and advanced mesoscale-microscale coupling via the ExaWind software stack—to investigate turbine responses under realistic LLJ forcing. Simulations are performed over the U.S. North Atlantic offshore domain with the use of meteorological inputs from New York State Energy Research and Development Authority buoy data, focusing on a representative LLJ case impacting the International Energy Agency 15 MW reference turbine. Our results show that LLJs can cause up to 50% power deficits in downstream turbine rows and significantly amplify low-speed shaft and tower loads through nonlinear coupling between complex inflow characteristics and turbine structural dynamics. Two primary mechanisms drive these load amplifications: (1) unique LLJ inflow features—including veer and vertical/lateral shear—and (2) the downstream evolution of the flow under stable thermal stratification, which suppresses turbulence mixing and alters wake recovery. These mechanisms produce streamwise variations in turbine loading not captured by standard hub height–based metrics or existing design load case (DLC) definitions. This study highlights the critical role of rotor-scale flow gradients in driving fatigue and system-level aeroelastic responses, challenging current DLC and control strategies. We advocate the integration of full-flow field, environment-aware wind inputs into load modeling and control algorithms. By leveraging exascale computing to resolve mesoscale-microscale coupling, this work lays the groundwork for next-generation offshore wind turbine design and operation in meteorologically complex marine environments.

17 WIND ENERGY↗
DOE OSTI2020

Austin Sustainable and Holistic Integration of Energy Storage and Solar PV [Austin SHINES]. Final Report, Version 2

The Austin SHINES project and solution is a software management platform, for an electric grid with a high penetration of dispersed photovoltaic (PV) solar generation sites, which maintains the traditional power quality and reliability associated with grid service. This project developed and deployed the platform as a Distributed Energy Resource Management System (DERMS), engaging multiple advanced controls, to evaluate operation and optimization of a fleet of diverse DER assets, installed at several locations among Austin Energy’s customers and distribution system. The project also produced a methodology to create a replicable DERMS template, adaptable to other regions and market structures. Last, Austin SHINES aimed to demonstrate the solution’s methodology would enable the DER grid ecosystem to serve load at a technical cost (System Levelized Cost of Electricity, or System LCOE) of less than the U.S. Department of Energy SHINES program metric of $0.14/kWh, in a defined boundary, while enabling a high penetration of distributed PV. Research was categorized in 6 reports (Final Deliverables = FD) listed below, with titles and descriptions indicating which area of understanding was investigated: FD-1: System Levelized Cost of Electricity (System LCOE) Methodology The creation and use of the System LCOE to Serve Load metric that encompasses the holistic, system-level costs and benefits of all resources, and enables them to be evaluated based on their ability to support an efficient and low-cost integrated grid ecosystem. FD-2: Software Platform Product Description The creation of new DER control methodologies deployable within a utility-grade software platform that enable DER's to maximize their benefit within a grid, that is capable of serving load enabling a high penetration of distributed PV generation. FD-3: Optimal Design Methodology Optimal design methodologies for individual DER installations that enable utilities to determine the optimal combinations and sizing for individual DER sites. FD-4: Austin SHINES Ownership and Operation Models for DER System Performance A comparison of multiple DER aggregation and ownership methodologies including direct utility control, third-party aggregator, and autonomous. FD-5: Economic Modeling & Optimization A comparison of multiple DER technology mixes and configurations within the distribution system, providing insight into an optimal blend of technologies that best enable the distribution system to serve load at the lowest cost at high penetrations of solar. FD-6: Fielded Assets Deployed DER assets within the Austin Energy SHINES circuits. Austin SHINES provided an opening for state-of-the-art technology products to be deployed, providing a rich opportunity for improving how each of the products perform as stand-alone products, and in concert with other complementary products. The Austin SHINES project comprised of two key metrics for System LCOE: SystemLCOE_SHINES<$0.14/kWh Modeled ΔSystemLCOE_SHINES/ΔSystemLCOE_Base≥20% at same solar penetration The System LCOE calculation uses the costs of the utility-owned infrastructure as it exists today, the cost of the DERs that exist in the system today, and the cost of the purchase of energy from ERCOT wholesale markets over the course of the calendar year. All costs are on an annualized basis. The capital and operating costs are derived from the rate case, which produces a yearly cost. The net cost of energy and services imported to the system is integrated over the test year, as is the load served and solar penetration. The first metric was easily achieved by every scenario considered. The goal was set when the Department of Energy’s SHINES Funding Opportunity Announcement was written in 2015 and was a more difficult target at the time. Due mostly to rapidly declining costs for DERs and the significant decrease in the Electric Reliability Council of Texas (ERCOT) energy market prices, which results in lower net cost of energy purchases, the System LCOE is well below this target for all scenarios considered. A fleet of DERs can assume different mixtures, each of which serves the load at a different LCOE. The optimal mixture of DERs serves load at the smallest System LCOE. The second metric (hereinafter %delta metric) asks that the holistic DERMS controls reduce the incremental cost above the baseline of going to a high solar penetration future by at least 20% as compared to the case of a DER deployment with no sophisticated controls (autonomous). Many comparison sets were created throughout this project. Physical technology was installed for informing utility engineering and testing several types of operational control schemes, through the DERMS. The types of operational control which were compared for valuation of the System LCOE Metric were: Holistic control = using the full suite of the DERMS platform to decide and optimize how/why the systems operate depending on weather, market, and reliability signal input. Autonomous control = a local mode at the asset site, wherein a schedule operates the asset, with visibility into performance only No control = the baseline for comparing value against the other two types of control The types of ownership control included: Direct Utility control = the utility dispatches a signal to each asset Third-Party Aggregator = a third party aggregates a fleet of assets and the utility dispatches one signal for all Autonomous = a local mode is set for operation at the asset site, wherein a schedule operates the asset, with visibility into performance only The types of control methodologies deployable within a utility-grade software platform included: Utility Peak Load Reduction = Lower transmission cost obligation Day-Ahead Energy Arbitrage = Realize economic value through price differential Real-Time Price Dispatch = Realize economic value from real-time price spikes Voltage support = Reduce losses and increase solar generation Distribution Congestion Management = Increase local grid reliability Demand Charge Reduction = Lower customer bills and realize system benefit The fielded assets deployed for the project were: Utility Scale Kingsbery Energy Storage System: 1.5 MW / 3 MWh Li-Ion battery storage Mueller Energy Storage System: 1.75 MW / 3.2 MWh Li-Ion battery storage, 7 Energy Storage Units (250 kW each) La Loma Community Solar: 2.6 MW Commercial Scale Aggregated storage installations at 3 sites, with existing solar (300+ kW): One 18 kW / 36 kWh Li-Ion battery storage Two 72 kW / 144 kWh Li-Ion battery storage Residential Scale Aggregated storage installations: -Six stationary battery storage systems (10 kWh each) at homes with existing solar -One Electric Vehicle installed as Vehicle-to-Grid (V2G) Utility-Controlled Solar via Smart Inverters at 12 homes Autonomously-Controlled Smart Inverters at 6 homes Over the course of the project, Austin SHINES undertook installing more than 3 MW of distributed battery energy storage, smart PV inverters, a DER control platform, and other enabling technologies utilizing customer and utility locations and aggregation models. All of these resources were to be integrated and optimized at the utility level. DER assets and control methodologies were designed to achieve a credible pathway to a System LCOE for energy delivered to load of $0.14//kWh or less by 2020, while maximizing distributed solar generation and maintaining acceptable standards of power quality. The project also established a template for other regions to follow, to maximize the adoption of distributed solar PV in support of an economic and efficient grid. In total, the Austin SHINES project added value to the DER subject area in each layer of integration. From utility, to commercial to residential scales, the sheer hierarchy of communication and coordination was a significant accomplishment in addition to learnings from what these communications revealed was unique to each. Economically, the most effective method demonstrated was the criticality of planning phases. Contingencies and multiple projection scenarios helped guide the project to deploy optimal design as close as feasible, in real world conditions. The project and reports will serve public benefit by outlining specific areas of DER strategy and installation where many stakeholders and needs can be addressed with improved efficiency. Overall, communities and utilities should use the results to guide the increasing options available for powering the grid with DER, renewables, and carbon considerate energy.

14 SOLAR ENERGY↗
DOE OSTI2023

Exploring switch II pocket conformation of KRAS(G12D) with mutant-selective monobody inhibitors

The G12D mutation is among the most common KRAS mutations associated with cancer, in particular, pancreatic cancer. Here, we have developed monobodies, small synthetic binding proteins, that are selective to KRAS(G12D) over KRAS(wild type) and other oncogenic KRAS mutations, as well as over the G12D mutation in HRAS and NRAS. Crystallographic studies revealed that, similar to other KRAS mutant-selective inhibitors, the initial monobody bound to the S-II pocket, the groove between switch II and α3 helix, and captured this pocket in the most widely open form reported to date. Unlike other G12D-selective polypeptides reported to date, the monobody used its backbone NH group to directly recognize the side chain of KRAS Asp12, a feature that closely resembles that of a small-molecule inhibitor, MTRX1133. The monobody also directly interacted with H95, a residue not conserved in RAS isoforms. These features rationalize the high selectivity toward the G12D mutant and the KRAS isoform. Structure-guided affinity maturation resulted in monobodies with low nM KD values. Deep mutational scanning of a monobody generated hundreds of functional and nonfunctional single-point mutants, which identified crucial residues for binding and those that contributed to the selectivity toward the GTP- and GDP-bound states. When expressed in cells as genetically encoded reagents, these monobodies engaged selectively with KRAS(G12D) and inhibited KRAS(G12D)-mediated signaling and tumorigenesis. These results further illustrate the plasticity of the S-II pocket, which may be exploited for the design of next-generation KRAS(G12D)-selective inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Innovative control mechanism for research and test reactors using mandrel-shaped control rods

Research and test reactors have historically played a pivotal role in supporting the initial development of nuclear reactors. They continue to provide essential data for enhancing fuel designs and material knowledge. However, with many such reactors aging and the growing demand for data to bolster advanced reactor development, it is more necessary to research potential design attributes of the next generation of research and test reactors. For test reactors dedicated to fuel and material testing, the design of control mechanisms significantly influences the stabilization of neutron flux levels in irradiation positions while sustaining criticality. This study presents an innovative control mechanism for potential research and test reactor designs. It employs small absorber rods that move in opposite axial directions to maintain axial symmetry of power and neutron flux during burnup cycles. These rods maximize reactivity worth while also offering flexibility to flatten the radial power distribution. An axial translation of the control mechanisms’ absorbers, as compared to the rotational movement of absorbers in control cylinders, also provides a benefit to available excess reactivity and cycle length. Additionally, this work utilizes a simplified core model of the Advanced Test Reactor to assess the performance of this control mechanism. Compared to the current control system based on rotating control cylinders, the new control mechanism has the potential to enhance, or at least maintain, neutronic performance parameters in this reactor design.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Secure biosystems design in Saccharomyces cerevisiae establishes effective biocontainment strategies and mechanisms of escape

The widespread application of recombinant DNA and synthetic biology approaches for microbial metabolic engineering pursuits has motivated the development of biocontainment strategies, targeting safe and secure deployment of genetically modified microorganisms (GMMs). However, the design rules and mechanistic drivers governing biocontainment efficacy, as well as impacts of biocontainment upon microbial fitness, remain to be comprehensively evaluated, hindering predictive design and application of these strategies. We have developed a platform for high-resolution analysis of a transactivated kill switch in laboratory and industrial strains of Saccharomyces cerevisiae to assess modes of biocontainment escape and establish design rules for development of kill switch systems in diverse microbes. A camphor-regulated, RelE toxin system was systematically deployed to assess the impacts of differential kill switch copy number and ploidy in laboratory vs industrial strains. CRISPR-mediated integration of the biocontainment system at various loci revealed rapid escape events driven, in part, by mutations to both the Cam-transactivator (cam-TA) and RelE toxin. Genetic engineering enabled recapitulation of escape phenotypes, confirming mechanisms of escape and establishing structure-function relationships in the cam-TA system. Interestingly, genomic resequencing of escape mutants also revealed a series of off-target mutations, implicating additional modes of kill switch escape. Multi-copy integration of the kill switch system mitigated these effects by orders of magnitude, without compromising the biosynthetic capacity of the microbes, but proved insufficient to establish sustained biocontainment. The resultant data define a series of key design rules for next-generation biocontainment strategies and add to a growing foundational knowledge base targeting establishment of secure biosystems designs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Simulating low-energy neutrino interactions with MARLEY

Monte Carlo event generators are a critical tool for the interpretation of data obtained by neutrino experiments. Several modern event generators are available which are well-suited to the GeV energy scale used in studies of accelerator neutrinos. However, theoretical modeling differences make their immediate application to lower energies difficult. In this paper, I present a new event generator, MARLEY, which is designed to better address the simulation needs of the low-energy (tens of MeV and below) neutrino community. The code is written in C++14 with an optional interface to the popular ROOT data analysis framework. The current release of MARLEY (version 1.2.0) emphasizes simulations of the reaction 40 Ar ( ν e , e − ) 40 K ⁎ but is extensible to other channels with suitable user input. This paper provides detailed documentation of MARLEY's implementation and usage, including guidance on how generated events may be analyzed and how MARLEY may be interfaced with external codes such as Geant4. Further information about MARLEY is available on the official website at http://www.marleygen.org. Program title:MARLEY 1.2.0 CPC Library link to program files:https://doi.org/10.17632/4v7zxnc8j3.1 Developer's respository link:http://github.com/MARLEY-MC/marley Code Ocean capsule:https://codeocean.com/capsule/9868179 Licensing provisions: GNU General Public License 3.0 Programming language: C++14 External routines/libraries used: GNU Scientific Library [1,2] (required), ROOT [3,4] (optional) Nature of problem: Simulation of neutrino-nucleus scattering events at energies of tens-of-MeV and below Solution method: Initial two-to-two scattering kinematics are sampled using the allowed approximation differential cross section and tables of precomputed nuclear matrix elements. Subsequent de-excitations of the remnant nucleus are simulated using a Monte Carlo implementation of the Hauser-Feshbach statistical model and tabulated γ-ray decay schemes for discrete nuclear levels. Additional comments including restrictions and unusual features: Input data are provided with the code that are suitable for producing simulations of the charged-current reaction 40 Ar ( ν e , e − ) 40 K ⁎ , coherent elastic neutrino-nucleus scattering on spin-zero target nuclei, and neutrino-electron elastic scattering on any atomic target. Preparation of new reaction input files (whose format is documented in Appendix B) would enable other reaction channels and nuclear targets to be handled by the existing code framework. Although there is no maximum neutrino energy enforced by the code itself, realistic neutrino-nucleus scattering events may be generated up to roughly 50 MeV. Above this energy, the effects of forbidden nuclear transitions, which are neglected in the current treatment of the cross sections (see section 2.1), become increasingly important.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Enhanced Sampling Aided Design of Molecular Photoswitches

Advances in the evolving field of atomistic simulations promise important insights for the design and fundamental understanding of novel molecular photoswitches. Here, in this study, we use state-of-the-art enhanced simulation techniques to unravel the complex, multistep chemistry of donor–acceptor Stenhouse adducts (DASAs). Our reaction discovery workflow consists of enhanced sampling for efficient chemical space exploration, refinement of newly observed pathways with more accurate ab initio electronic structure calculations, and structural modifications to introduce design principles within future generations of DASAs. We showcase our discovery workflow by not only recovering the full photoswitching mechanism of DASA but also predicting a plethora of new plausible thermal pathways and suggesting a way for their experimental validation. Furthermore, we illustrate the tunability of these newly discovered reactions, leading to a potential avenue for controlling DASA dynamics through multiple external stimuli. Overall, these insights could offer alternative routes to increase the efficiency and control of DASA’s photoswitching mechanism, providing new elements to design more complex light-responsive materials.

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

Amphiphilic Heterografted Molecular Bottlebrushes with Tertiary Amine-Containing Side Chains as Efficient and Robust pH-Responsive Emulsifiers

Here, by combining the unique characteristics of molecular bottlebrushes (MBBs) and the properties of stimuli-responsive polymers, we show that MBBs with randomly grafted poly(n-butyl acrylate) and pH-responsive poly(2-(N,N-diethylamino)ethyl methacrylate) (PDEAEMA) side chains are efficient and robust pH-responsive emulsifiers. Water-in-toluene emulsions were formed at pH 4.0 and disrupted by increasing the pH to 10.0. The emulsion generation and disruption was reversible over the ten cycles investigated, and the bottlebrushes remained intact. The exceptional emulsion stability stemmed from the high interfacial binding energy of MBBs, imparted by their large molecular size and Janus architecture at the interface, as evidenced by the interfacial jamming and wrinkling of the assemblies upon reducing the interfacial area. At pH 10.0, PDEAEMA became water-insoluble, and the MBBs desorbed from the interface, causing de-emulsification. Consequently, we have shown that the judicious design of MBBs can generate properties of particle emulsifiers from their large size, while the responsiveness of the MBBs enables more potential applications.

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

Radial Compressor Design and Off-Design for Trans-critical CO2 Operating Conditions

Presentation for the The 7th International Supercritical CO2 Power Cycles Symposium, February 21 – 24, 2022, San Antonio, Texas. A multi-staged intercooled centrifugal compressor design is performed for an indirect-fired sCO2 cycle and the design point data are used to generate the performance maps using a 2D mean-line analysis code. Fluid and turbomachinery similarity laws are applied to find an appropriate surrogate ideal gas fluid to be used in the design and performance map generation codes. The performance maps are then scaled back for the sCO2 fluid case using the affinity laws.

Uysal, Selcuk Can↗
DOE OSTI2021

Radial Compressor Design and Off-Design for Trans-critical CO2 Operating Conditions

A multi-staged intercooled centrifugal compressor design is performed for an indirect-fired sCO2 cycle and the design point data are used to generate the performance maps using a 2D mean-line analysis code. Fluid and turbomachinery similarity laws are applied to find an appropriate surrogate ideal gas fluid to be used in the design and performance map generation codes. The performance maps are then scaled back for the sCO2 fluid case using the affinity laws. The developed methodology is validated using the experimental data for a compressor operating at similar inflow conditions.

Uysal, Selcuk Can↗
DOE OSTI2023

Influence of topology optimization parameters on the mechanical response of an additively manufactured test structure

Topology Optimization (TO) determines a material distribution within a domain under given conditions and design constraints, and generally generates complex geometries as a result. Complementary to TO, Additive Manufacturing (AM) offers the ability to fabricate complex geometries which may be difficult to manufacture using traditional techniques such as milling. AM has been used in multiple industries including the medical devices area. Hence, TO may be used to create patient-matched devices where the mechanical response is catered to a particular patient. Furthermore, during a medical device regulatory 510(k) pathway, demonstrating that worst-cases are known and tested is critical to the review process. Using TO and AM to predict worst-case designs for subsequent performance testing may be challenging and does not appear to have been thoroughly explored. Investigating the effects of TO input parameters when AM is employed may be the first step in determining the feasibility of predicting these worst-cases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Differentially Private K -Means Clustering Applied to Meter Data Analysis and Synthesis

The proliferation of smart meters has resulted in a large amount of data being generated. It is increasingly apparent that methods are required for allowing a variety of stakeholders to leverage the data in a manner that preserves the privacy of the consumers. The sector is scrambling to define policies, such as the so called ‘15/15 rule’, to respond to the need. However, the current policies fail to adequately guarantee privacy. Here, in this paper, we address the problem of allowing third parties to apply K-means clustering, obtaining customer labels and centroids for a set of load time series by applying the framework of differential privacy. We leverage the method to design an algorithm that generates differentially private synthetic load data consistent with the labeled data. We test our algorithm’s utility by answering summary statistics such as average daily load profiles for a 2-dimensional synthetic dataset and a real-world power load dataset.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

mzPeak: Designing a Scalable, Interoperable, and Future-Ready Mass Spectrometry Data Format

Advances in mass spectrometry (MS) instrumentation, such as higher resolution, faster scan speeds, and improved sensitivity, have significantly increased the volume and complexity of data. The growing adoption of imaging and ion mobility further amplifies these challenges across MS-based omics fields, including proteomics, metabolomics, and lipidomics. While these technologies unlock new possibilities, they also present significant challenges in data management, storage, and accessibility. Existing open formats, such as the XML-based community standards mzML and imzML, struggle to meet the demands of modern MS workflows due to their large file sizes, slow data access, and limited metadata support. Vendor-specific formats, while optimized for proprietary instruments, lack interoperability, comprehensive metadata support and long-term archival reliability. This white paper lays the groundwork for mzPeak, a next-generation community data format designed to address these challenges and support high-throughput, multi-dimensional MS workflows. By adopting a hybrid model that combines efficient binary storage for numerical data and both human and machine-readable metadata storage, mzPeak will reduce file sizes, accelerate data access, and offer a scalable, adaptable solution for evolving MS technologies. For researchers, mzPeak will enable enhanced interoperability across platforms, seamless support for complex workflows including ion mobility and MS imaging, and faster data access compared to existing community formats such as mzML. Its design will ensure data is managed in compliance with regulatory standards, essential for applications such as precision medicine and chemical safety, where long-term data integrity and accessibility are critical. For vendors, mzPeak provides a streamlined, open alternative to proprietary formats, reducing the burden of regulatory compliance while aligning with the industry's push for transparency and standardization. By offering a high-performance, interoperable solution, mzPeak positions vendors to meet customer demands for sustainable data management tools which will be able to handle emerging and future data types and workflows. mzPeak aspires to become the cornerstone of MS data management, empowering researchers, vendors, and developers to innovate and collaborate more effectively.

data formats↗