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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 307 records · Page 17

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DOE OSTI2025

Optimization of Species-Selective Reversible Proteasome Inhibitors for the Treatment of Malaria

Abstract Malaria remains a critical global health challenge, with increasing resistance to frontline therapies necessitating novel drug targets. The proteasome has emerged as a promising target for antimalarial drug discovery. This study describes efforts to optimize a series of species-selective reversible inhibitors targeting the Plasmodium falciparum 20S proteasome. Starting from the carboxypiperidine scaffold identified through a high-throughput viability screen, we conducted iterative structure–activity relationship studies, leading to the development of highly potent and selective inhibitors with good oral bioavailability. Lead compounds demonstrated nanomolar potency against P. falciparum blood-stage parasites and selective inhibition of the parasite proteasome over the human counterpart. Cryo-EM structural studies confirmed binding at the β5 subunit, while in vivo pharmacokinetic studies identified promising candidates for further development. These findings support proteasome inhibition as a viable strategy for novel antimalarial drug development.

Gahalawat, Suraksha [UT Southwestern Medical Cente↗

DOE OSTI2021

Analyzing Gas Turbine-Generator Performance of the Hybrid Power System

We report kinetic energy available from the turbomachinery may boost short-term ramp rates during load shifting between generator and fuel cell that may be exploited to optimize the performance of turbine-fuel cell hybrid systems during load following. The paper starts with modeling a gas turbine, gearbox, and generator sitting on the rigid shafts as a two-mass model primarily for estimating the rotational inertia available from the turbogenerator. The gas turbine and its environment impose constraints of available space allowances, measurements from high-speed rotating parts, lack of accessibility to the shaft of measure, making replacements and/or required installation adjustments of the torque transducer difficult. It is demonstrated that in the absence of torque measurement, the data containing only a slow excursion of the rotor motion in response to a slight load change is sufficient to determine inertia and damping coefficients from the model. Furthermore, the generator’s reactive power capability was investigated because it serves as an asset in integrated hybrid systems to meet dynamic reactive power demands, reducing the burden on the fuel cell’s power electronics control in generating reactive power.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Final cooling with thick wedges for a muon collider

In the final cooling stages for a muon collider, the transverse emittances are reduced while the longitudinal emittance is allowed to increase. In previous studies, Final 4-D cooling used absorbers within very high field solenoids to cool low-momentum muons. Simulations of the systems did not reach the desired cooling design goals. In this study, we develop and optimize a different conceptual design for the final 4D cooling channel, which is based on using dense wedge absorbers. We used G4Beamline to simulate the channel and Python to generate and analyze particle distributions. We optimized the design parameters of the cooling channel and produced conceptual designs (corresponding to possible starting points for the input beam) which achieve transverse cooling in both x and y by a factor of ~3.5. These channels achieve a lower transverse and longitudinal emittance than the best design previously published.

43 PARTICLE ACCELERATORS↗

NASA NTRS1972

4-ferrocenyl-1,3-pentadiene.

A convenient route is reported to a synthesis of 4-ferrocenyl-1,3-pentadiene which makes use of the well known Wittig (1954) reaction. The starting materials, acetylferrocene and allyltriphenylphosphonium bromide, are readily available, and the experimental conditions have been optimized so as to allow the synthesis to be carried out on a molar scale without the occurrence of extensive polymerization.

Lewis, D. H.↗

NASA NTRS1974

TDNiCr (ni-20Cr-2ThO2) forging studies

Elevated temperature tensile and stress rupture properties were evaluated for forged TDNiCr (Ni-20Cr-2ThO2) and related to thermomechanical history and microstructure. Forging temperature and final annealed condition had pronounced influences on grain size which, in turn, was related to high temperature strength. Tensile strength improved by a factor of 8 as grain size changed from 1 to 150 microns. Stress-rupture strength was improved by a factor of 3 to 5 by a grain size increase from 10 to 1000 microns. Some contributions to the elevated temperature strength of very large grain material may also occur from the development of a strong texture and a preponderance of small twins. Other conditions promoting the improvement of high temperature strength were: an increase of total reduction, forging which continued the metal deformation inherent in the starting material, a low forging speed, and prior deformation by extrusion. The mechanical properties of optimally forged TDNiCr compared favorably to those of high strength sheet developed for space shuttle application.

Filippi, A. M.↗

NASA NTRS1999

Human Mars Mission: Launch Window from Earth Orbit

The determination of orbital window characteristics is of major importance in the analysis of human interplanetary missions and systems. The orbital launch window characteristics are directly involved in the selection of mission trajectories, the development of orbit operational concepts, and the design of orbital launch systems. The orbital launch window problem arises because of the dynamic nature of the relative geometry between outgoing (departure) asymptote of the hyperbolic escape trajectory and the earth parking orbit. The orientation of the escape hyperbola asymptotic relative to the earth is a function of time. The required hyperbola energy level also varies with time. In addition, the inertial orientation of the parking orbit is a function of time because of the perturbations caused by the Earth's oblateness. Thus, a coplanar injection onto the escape hyperbola can be made only at a point in time when the outgoing escape asymptote is contained by the plane of parking orbit. Even though this condition may be planned as a nominal situation, it will not generally represent the more probable injection geometry. The general case of an escape injection maneuver performed at a time other than the coplanar time will involve both a path angle and plane change and, therefore, a delta V penalty. Usually, because of the delta V penalty the actual departure injection window is smaller in duration than that determined by energy requirement alone. This report contains the formulation, characteristics, and test cases for five different launch window modes for Earth orbit. These modes are: 1) One impulsive maneuver from a Highly Elliptical Orbit (HEO); 2) Two impulsive maneuvers from a Highly Elliptical Orbit (HEO); 3) One impulsive maneuver from a Low Earth Orbit (LEO); 4) Two impulsive maneuvers form LEO; and 5) Three impulsive maneuvers form LEO. The formulation of these five different launch window modes provides a rapid means of generating realistic parametric data for space exploration studies. Also the formulation provides vector and geometrical data sufficient for use as a good starting point in detail trajectory analysis based on calculus of variations, steepest descent, or parameter optimization program techniques.

Young, Archie↗

NASA NTRS2001

Human Exploration Missions Study Launch Window from Earth Orbit

The determination of orbital launch window characteristics is of major importance in the analysis of human interplanetary missions and systems. The orbital launch window characteristics are directly involved in the selection of mission trajectories, the development of orbit operational concepts, and the design of orbital launch systems. The orbital launch window problem arises because of the dynamic nature of the relative geometry between outgoing (departure) asymptote of the hyperbolic escape trajectory and the earth parking orbit. The orientation of the escape hyperbola asymptotic relative to earth is a function of time. The required hyperbola energy level also varies with time. In addition, the inertial orientation of the parking orbit is a function of time because of the perturbations caused by the Earth's oblateness. Thus, a coplanar injection onto the escape hyperbola can be made only at a point in time when the outgoing escape asymptote is contained by the plane of parking orbit. Even though this condition may be planned as a nominal situation, it will not generally represent the more probable injection geometry. The general case of an escape injection maneuver performed at a time other than the coplanar time will involve both a path angle and plane change and, therefore, a Delta(V) penalty. Usually, because of the Delta(V) penalty the actual departure injection window is smaller in duration than that determined by energy requirement alone. This report contains the formulation, characteristics, and test cases for five different launch window modes for Earth orbit. These modes are: (1) One impulsive maneuver from a Low Earth Orbit (LEO), (2) Two impulsive maneuvers from LEO, (3) Three impulsive maneuvers from LEO, (4) One impulsive maneuvers from a Highly Elliptical Orbit (HEO), (5) Two impulsive maneuvers from a Highly Elliptical Orbit (HEO) The formulation of these five different launch window modes provides a rapid means of generating realistic parametric data for space exploration studies. Also the formulation provides vector and geometrical data sufficient for use as a good starting point in detail trajectory analysis based on calculus of variations, steepest descent, or parameter optimization program techniques.

Young, Archie↗

NASA NTRS2003

Transient Growth Theory Prediction of Optimal Placing of Passive and Active Flow Control Devices for Separation Delay in LPT Airfoils

An analysis of the non-modal growth of perturbations in a boundary layer in the presence of a streamwise pressure gradient is presented. The analysis is based on PSE equations for an incompressible fluid. Examples with Falkner-Skan profiles indicate that a favorable pressure gradient decreases the non-modal growth while an unfavorable pressure gradient leads to an increase of the amplification. It is suggested that the transient growth mechanism be utilized to choose optimal parameters of tripping elements on a low-pressure turbine (LPT) airfoil. As an example, a boundary layer flow with a streamwise pressure gradient corresponding to the pressure distribution over a LPT airfoil is considered. It is shown that there is an optimal spacing of the tripping elements and that the transient growth effect depends on the starting point. At very low Reynolds numbers, there is a possibility to enhance the transient energy growth by means of wall cooling.

Tumin, Anatoli↗

NASA NTRS2003

Optimal Disturbances in Boundary Layers Subject to Streamwise Pressure Gradient

An analysis of the non-modal growth of perturbations in a boundary layer in the presence of a streamwise pressure gradient is presented. The analysis is based on PSE equations for an incompressible fluid. Examples with Falkner- Skan profiles indicate that a favorable pressure gradient decreases the non-modal growth while an unfavorable pressure gradient leads to an increase of the amplification. It is suggested that the transient growth mechanism be utilized to choose optimal parameters of tripping elements on a low-pressure turbine (LPT) airfoil. As an example, a boundary-layer flow with a streamwise pressure gradient corresponding to the pressure distribution over a LPT airfoil is considered. It is shown that there is an optimal spacing of the tripping elements and that the transient growth effect depends on the starting point. The amplification is found to be small at the LPT s very low Reynolds numbers, but there is a possibility to enhance the transient energy growth by means of wall cooling.

Ashpis, David E.↗

NASA NTRS2003

Optimal disturbances in boundary layers subject to streamwise pressure gradient

An analysis of the optimal non-modal growth of perturbations in a boundary layer in the presence of a streamwise pressure gradient is presented. The analysis is based on PSE equations for an incompressible fluid. Examples with Falkner-Scan profiles indicate that a favorable pressure gradient decreases the non-modal growth, while an unfavorable pressure gradient leads to an increase of the amplification. It is suggested that the transient growth mechanism be utilized to choose optimal parameters of tripping elements on a low-pressure turbine (LPT) airfoil. As an example, a boundary layer flow with a streamwise pressure gradient corresponding to the pressure distribution over a LPT airfoil is considered. It is shown that there is an optimal spacing of the tripping elements and that the transient growth effect depends on the starting point.

Ashpis, David E.↗

DOE OSTI2023

Nuclear-Renewable-Storage Systems: Enhancing Planning and Operations of Integrated Energy Systems

Nuclear-renewable-storage integrated energy systems (IES) are multi-carrier energy systems that include not only electricity but also other forms of demands. Because individual IES components must observe their thermo-physical limits, including ramp rates, start-up, and shut-down time, we formulate operations of the IES as an optimization model by minimizing the total operations costs subject to physical limits of all constituent components. In addition, we develop a data-driven approach to improve the computational performance of the economic dispatch model by using reinforcement learning, where an agent is rewarded by meeting demands and penalized otherwise when shifting to the next state.

25 ENERGY STORAGE↗

DOE OSTI2024

Hot Weather Impacts on Battery-Electric Transit Buses

Transit fleets considering integrating battery-electric buses (BEBs) can start by examining the impact of hot weather on BEBs and identifying key factors to optimize bus performance in high temperatures.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

The Value of Hyperparameter Optimization in Phase-Picking Neural Networks

The effectiveness of neural networks for picking seismic phase arrival times has been demonstrated through several case studies, and seismic monitoring programs are starting to adopt the technology into their workflows. However, published models were designed and trained using rather arbitrary choices of hyperparameters, limiting their performance. In this study, we use phase picks from both routine and template-matching analyses from multiple regions (Ridgecrest, California; Kilauea, Hawaii; Yellowstone, Wyoming–Montana–Idaho) to test a hyperparameter optimization scheme for phase-picking neural networks and to evaluate their performance. We show that a published model, namely PhaseNet (Zhu and Beroza, 2019), can be simplified and improved with reasonable effort and there are preferred choices of hyperparameters that increase the performance. We also show that models optimized based on the arrival times reported in routine event catalogs consistently perform well when picking arrival times of smaller events, which is crucial for many tasks from microseismicity to explosion monitoring.

58 GEOSCIENCES↗

DOE OSTI2023

"Reducing Detailed Vehicle Energy Dynamics to Physics-Like Models"

The energy demand of vehicles, particularly in unsteady drive cycles, is affected by complex dynamics internal to the engine and other powertrain components. Yet, in many applications, particularly macroscopic traffic flow modeling and optimization, structurally simple approximations to the complex vehicle dynamics are needed that nevertheless reproduce the correct effective energy behavior. This work presents a systematic model reduction pipeline that starts from complex vehicle models based on the Autonomie software and derives a hierarchy of simplified models that are fast to evaluate, easy to disseminate in open-source frameworks, and compatible with optimization frameworks. The pipeline, based on a virtual chassis dynamometer and subsequent approximation strategies, is reproducible and is applied to six different vehicle classes to produce concrete explicit energy models that represent an average vehicle in each class and leverage the accuracy and validation work of the Autonomie software.

Khoudari, Nour↗

NASA NTRS2017

High-Fidelity Multidisciplinary Design Optimization of Aircraft Configurations

To evaluate new airframe technologies we need design tools based on high-fidelity models that consider multidisciplinary interactions early in the design process. The overarching goal of this NRA is to develop tools that enable high-fidelity multidisciplinary design optimization of aircraft configurations, and to apply these tools to the design of high aspect ratio flexible wings. We develop a geometry engine that is capable of quickly generating conventional and unconventional aircraft configurations including the internal structure. This geometry engine features adjoint derivative computation for efficient gradient-based optimization. We also added overset capability to a computational fluid dynamics solver, complete with an adjoint implementation and semiautomatic mesh generation. We also developed an approach to constraining buffet and started the development of an approach for constraining utter. On the applications side, we developed a new common high-fidelity model for aeroelastic studies of high aspect ratio wings. We performed optimal design trade-o s between fuel burn and aircraft weight for metal, conventional composite, and carbon nanotube composite wings. We also assessed a continuous morphing trailing edge technology applied to high aspect ratio wings. This research resulted in the publication of 26 manuscripts so far, and the developed methodologies were used in two other NRAs. 1

Martins, Joaquim R. R. A.↗

DOE OSTI2024

Opportunities and Challenges for Machine Learning-Assisted Enzyme Engineering

Enzymes can be engineered at the level of their amino acid sequences to optimize key properties such as expression, stability, substrate range, and catalytic efficiency or even to unlock new catalytic activities not found in nature. Because the search space of possible proteins is vast, enzyme engineering usually involves discovering an enzyme starting point that has some level of the desired activity followed by directed evolution to improve its “fitness” for a desired application. Recently, machine learning (ML) has emerged as a powerful tool to complement this empirical process. ML models can contribute to (1) starting point discovery by functional annotation of known protein sequences or generating novel protein sequences with desired functions and (2) navigating protein fitness landscapes for fitness optimization by learning mappings between protein sequences and their associated fitness values. In this Outlook, we explain how ML complements enzyme engineering and discuss its future potential to unlock improved engineering outcomes.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Enabling Real-time Scattering Data Analysis with Scalable Optimization [Slides]

Diffraction experiments produce datasets with rich multidimensional physics information such as microstructure, equations of state, crystal structure, elastoplastic properties, and other key inputs to LANL mission-essential multiphysics models. This information is typically extracted through a process called Rietveld refinement, which involves selecting appropriate models of the instrument, crystal structure, and microstructure, identifying suitable starting values, and then fitting often hundreds of model parameters using a sequence of empirical parameter turnon/off sequences within a non-global gradient-based optimization. Extensive user expertise is required to properly setup a refinement, identify appropriate models, and select initial parameter values close to truth, such that the refinement will yield parameter values that are optimally predictive. This is a very tedious manual process performed far after the beamline campaign has ended. As facilities have become capable of generating larger volumes of data, the limitation in throughput due to Rietveld refinement has led to a dramatic increase in unanalyzed data as opposed to an intended increase in new science. In our FY22 TED, we demonstrated an integrated toolset providing near real-time automated Rietveld analysis. If this toolset can be optimized to provide automated Rietveld analysis in real-time, this could alleviate the bottleneck in unanalyzed diffraction data, aid in decision-making during experiments, and increase efficiency of the facility.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Paired Hydro-Battery Hybrid System Operations Using MIQP Based Multi-Objective Optimization

Hybridizing a hydropower plant with a battery energy storage system is often a very expensive decision. So to make the case for feasibility of hybridization the cost benefit analysis must be comprehensive. Most literature found on this subject only uses one out of many different available value streams to carry out a feasibility analysis. To that end, in this study we propose a multi-objective optimization formulation and a mixed-integer quadratic programming optimization engine that considers multiple different value streams and optimizes hydro-battery hybrid system paired operations to maximize revenue generated from energy arbitrage while simultaneously minimizing the total hydro turbine mileage thus reducing turbine starts and stops and improving turbines life all while following all environmental constraints and not violating any limitations either regulatory or preferential (i.e., to support recreational activities like white water rafting, etc.). In this study we also implemented the developed optimization methodology to a real-world case study of Bagnell dam hydropower facility (8 units totaling 240 MW rated power capacity) which is owned and operated by our industry partner Ameren Energy Inc. The case study outcomes shows that by hybridizing the Bagnell dam hydropower facility with a 60 MW x 2-hr battery energy storage system, the annual benefits can be increased over \$6 million while reducing the annual mileage averaged per turbine and number of start/stops by over 98\% and 85\% respectively.

Chalishazar, Vishvas H.↗