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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Biomanufacturing and Scale-Up: Pathways to Biochemicals, Biofuels, and Biomaterials

Advancing the bioeconomy requires the development of large-scale microbial bioprocesses capable of converting waste carbon streams into biofuels, biochemicals, and biomaterials at industrially relevant scales. While biomanufacturing has been successfully demonstrated at the laboratory scale for a wide range of chemicals, only a few have reached industrial-scale production. This is partly due to the inherent complexity of microbial systems, which rely on living cells with intricate metabolic pathways that are highly sensitive to environmental changes, making large-scale production difficult to optimize and predict. As a result, scaling-up bioprocesses remains a high-stakes challenge that requires deeper exploration. This involves integrating feedstock and microbial selection, upstream and downstream processes, and computational modelling, among other research efforts. Bulk and specialty chemicals derived from biological processes also face competition from fossil-based production routes, which have been refined through decades of technological advancements. While biologically derived molecules may offer more environmentally friendly production pathways than traditional chemical manufacturing, their widespread adoption depends on achieving cost parity-or superiority-relative to fossil-based methods. This emphasizes the importance of holistic research, including techno-economic analyses and life cycle assessments, to ensure both economic viability and environmental sustainability. This editorial and special issue explores state-of-the-art strategies for converting waste carbon sources into valuable products. It discusses how enzymes, single microbes (e.g., extremophiles), and microbiomes (e.g., through division of labor) can be integrated with upstream and downstream process innovations-such as consolidated bioprocessing and in situ product recovery-to improve the efficiency and scalability of biomanufacturing. The editorial further highlights the role of computational modelling in understanding, predicting, and controlling bioprocess performance across scales, and concludes by emphasizing the importance of techno-economic modelling to identify technologies that can move to market.

09 BIOMASS FUELS↗
DOE OSTI2021

Atomic Layer Deposition with TiO2 for Enhanced Reactivity and Stability of Aromatic Hydrogenation Catalysts

Hydrogenation of aromatic molecules in fossil- and bio-derived fuels is essential for decreasing emissions of harmful combustion products and addressing growing concerns around urban air pollution. In this work, we used atomic layer deposition to significantly enhance the hydrogenation performance of a conventional supported Pd catalyst by applying an ultrathin coating of TiO2 in a scalable powder coating process. The TiO2-coated catalyst showed substantial gains in the conversion of multiple aromatic molecules, including a 5-fold improvement in turnover frequency versus the uncoated catalyst in the hydrogenation of naphthalene. This activity enhancement was maintained upon scaling the coating synthesis process from 3 to 100 g. Based on the results from Xray photoelectron spectroscopy, X-ray absorption spectroscopy, and computational modeling, the activity enhancement was attributed to ensemble effects resulting from partial TiO2 coverage of the Pd surface rather than fundamental changes to the Pd electronic structure. Additional durability testing confirmed that the TiO2 coating improved the thermal and hydrothermal stability of the catalyst as well as tolerance toward sulfur impurities in the reactant stream. Using an economic model of an industrial deep hydrogenation process, we found that an increase in catalyst activity or lifetime of 2× would justify even a relatively high estimate for the cost of TiO2 atomic layer deposition coatings at scale

atomic layer↗
DOE OSTI2024

Toward High-Throughput Deposition of III-V Materials and Devices Using Halide Vapor Phase Epitaxy: Preprint

III-V devices are used in countless applications due to their excellent physical properties. They could become more prevalent, especially in area-intensive applications such as solar power, if they can achieve significant cost decreases through increasing scale. The development of high-throughput growth systems can help to achieve this scale, leading to the use of III-V devices in areas where they are not currently economically feasible. Here, we describe a pilot production, pseudo inline HVPE reactor with the potential to greatly increase the throughput of III-V devices. We show computational modeling results that both informed system design and the understanding of the impact of different process parameters on the deposition. We show the throughput possibilities of this reactor with an example solar cell device design but note that this system is agnostic to the device structure and can be used to increase the throughput of lasers, LEDs, transistors, and more III-V devices.

high throughput↗
DOE OSTI2026

Frameworks, Algorithms, and Scalable Technologies for Mathematics (FASTMath) SciDAC Institute

As computational models scale to larger computers, the rate at which they produce data has far outstripped the same computers ability to write that data and further the file systems ability to store that data. Almost all of the SciDAC applications, but especially those related to fusion solve very large scale PDEs whose scientific output his impacted by this problem. To gain access to dynamics in an exascale simulation that are not identifiable a priori and to make that dynamical data available to machine learning requires fundamental research in the area of in situ data data analytics. Here data analytics includes compression, visualization, uncertainty quantification, and machine learning. This in situ data analytics will enable on-the-fly spatial and temporal compression of solution dynamics, expose that space-time compressed field to machine learning algorithms that have been specialized to work with dynamically evolving data (existing machine learning algorithms treat data sets as static), greatly improving the opportunity for machine learning to provide feedback to the compression, all within an ongoing simulation, without the need to write data to files. The same concepts are also being applied to uncertainty quantification and multi-fidelity modeling which have similar needs for spatial and temporal compression of the ongoing exascale simulation to perform either without the typical, unacceptable writing of data to files.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Evolution of Tantalum Content During Vacuum Induction Melting and Electroslag Remelting of a Novel Martensitic Steel

The need for materials with superior thermal and mechanical properties while mitigating cost increases interest in new complex alloy compositions which brings challenges to manufacturing processes. In this investigation, vacuum induction melting (VIM) and electroslag remelting (ESR) of a novel tantalum (Ta)-containing martensitic steel was performed using standard industry practices at a laboratory scale. A 25 pct loss of Ta was measured from the VIM electrode to the ESR ingot using X-ray fluorescence. Several tools were used for broad characterization of the ingots, including LECO for chemistry analysis, scanning electron microscopy, and electron probe microanalysis for observation of the precipitate and inclusion phases post-VIM and post-ESR as well as computational modeling of the ESR process for the calculation of macrosegregation and inclusion travel. It was found that a significant amount of Ta{sub 2}O{sub 5} inclusions formed during VIM and were transferred to the slag during ESR. While ESR was particularly successful at decreasing the number density of inclusions by 95 pct, additional efforts are needed with regard to vacuum leak rate and purity of stock material when melting novel advanced steels.

36 MATERIALS SCIENCE↗
NASA NTRS2020

Credible practice of modeling and simulation in healthcare: ten rules from a multidisciplinary perspective

The complexities of modern biomedicine are rapidly increasing. Thus, modeling and simulation have become increasingly important as a strategy to understand and predict the trajectory of pathophysiology, disease genesis, and disease spread in support of clinical and policy decisions. In such cases, inappropriate or ill-placed trust in the model and simulation outcomes may result in negative outcomes, and hence illustrate the need to formalize the execution and communication of modeling and simulation practices. Although verification and validation have been generally accepted as significant components of a model’s credibility, they cannot be assumed to equate to a holistic credible practice, which includes activities that can impact comprehension and in-depth examination inherent in the devel-opment and reuse of the models. For the past several years, the Committee on Credible Practice of Modeling and Simulation in Healthcare, an interdisciplinary group seeded from a U.S. interagency initiative, has worked to codify best practices. Here, we provide Ten Rules for credible practice of modeling and simulation in healthcare developed from a comparative analysis by the Committee’s multidisciplinary membership, followed by a large stakeholder com-munity survey. These rules establish a unified conceptual framework for modeling and simulation design, implementation, evaluation, dissemination and usage across the modeling and simulation life-cycle. While biomedical science and clinical care domains have somewhat different requirements and expectations for credible practice, our study converged on rules that would be useful across a broad swath of model types. In brief, the rules are: (1) Define context clearly. (2) Use contextually appropriate data. (3) Evaluate within context. (4) List limitations explicitly. (5) Use version control. (6) Document appropriately. (7) Disseminate broadly. (8) Get independent reviews. (9) Test competing imple-mentations. (10) Conform to standards. Although some of these are common sense guidelines, we have found that many are often missed or misconstrued, even by seasoned practitioners. Computational models are already widely used in basic science to generate new biomedical knowledge. As they penetrate clinical care and healthcare policy, contributing to personalized and precision medicine, clinical safety will require established guidelines for the credible practice of modeling and simulation in healthcare.

Credibility↗
DOE OSTI2017

In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li–S Batteries

Parasitic reactions of electrolyte and polysulfide with the Li-anode in lithium sulfur (Li-S) batteries lead to the for-mation of solid electrolyte interphase (SEI) layers, which are the major reason behind severe capacity fading in these systems. Despite numerous studies, the evolution mechanism of the SEI layer and specific roles of polysulfides and oth-er electrolyte components are still unclear. We report an in-situ X-ray photoelectron spectroscopy (XPS) and chemical imaging analysis combined with ab initio molecular dynamics (AIMD) computational modeling to gain fundamental understanding regarding the evolution of SEI layers on Li-anodes within Li-S batteries. A multi-modal approach in-volving AIMD modeling and in-situ XPS characterization uniquely reveals the chemical identity and distribution of active participants in parasitic reactions as well as the SEI layer evolution mechanism. The SEI layer evolution has three major stages: the formation of a primary composite mixture phase involving stable lithium compounds (Li2S, LiF, Li2O etc); and formation of a secondary matrix type phase due to cross interaction between reaction products and elec-trolyte components, which is followed by a highly dynamic mono-anionic polysulfide (i.e. LiS5) fouling process. These new molecular-level insights into the SEI layer evolution on Li- anodes are crucial for delineating effective strategies for the development of Li–S batteries.

25 ENERGY STORAGE↗
DOE OSTI2016

Sintering-resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

Developing supported single-site catalysts is an important goal in heterogeneous catalysis, since the well-defined active sites afford opportunities for detailed mechanistic studies, thereby facilitating the design of improved catalysts. We present herein a method for installing Ni ions uniformly and precisely on the node of a Zr-based MOF, NU-1000, in high density and large quantity (denoted as Ni-AIM) using atomic layer deposition (ALD) in a metal–organic framework (MOF) (AIM). Ni-AIM is demonstrated to be an efficient gas-phase hydrogenation catalyst upon activation. The structure of the active sites in Ni-AIM is proposed, revealing its single-site nature. More importantly, due to the organic linker used to construct the MOF support, the Ni ions stay isolated throughout the hydrogenation catalysis, in accord with its long-term stability. A quantum chemical characterization of the catalyst and the catalytic process complements the experimental results. With validation of computational modeling protocols, we further targeted ethylene oligomerization catalysis by Ni-AIM guided by theoretical prediction. Given the generality of the AIM methodology, this emerging class of materials should prove ripe for the discovery of new catalysts for the transformation of volatile substrates.

Li, Zhanyong↗
DOE OSTI2016

Climate Control Load Reduction Strategies for Electric Drive Vehicles in Cold Weather

When operated, the climate control system is the largest auxiliary load on a vehicle. This load has significant impact on fuel economy for conventional and hybrid vehicles, and it drastically reduces the driving range of all electric vehicles (EVs). Heating is even more detrimental to EV range than cooling because no engine waste heat is available. Reducing the thermal loads on the heating, ventilating, and air conditioning system will extend driving range and increase the market penetration of EVs. Researchers at the National Renewable Energy Laboratory have evaluated strategies for vehicle climate control load reduction with special attention toward grid connected electric vehicles. Outdoor vehicle thermal testing and computational modeling were used to assess potential strategies for improved thermal management and to evaluate the effectiveness of thermal load reduction technologies. A human physiology model was also used to evaluate the impact on occupant thermal comfort. Experimental evaluations of zonal heating strategies demonstrated a 5.5% to 28.5% reduction in cabin heating energy over a 20-minute warm-up. Vehicle simulations over various drive cycles show a 6.9% to 18.7% improvement in EV range over baseline heating using the most promising zonal heating strategy investigated. A national-level analysis was conducted to determine the overall national impact. If all vehicles used the best zonal strategy, the range would be improved by 7.1% over the baseline heating range. This is a 33% reduction in the range penalty for heating.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS2012

Large Scale Experiments on Spacecraft Fire Safety

Full scale fire testing complemented by computer modelling has provided significant knowhow about the risk, prevention and suppression of fire in terrestrial systems (cars, ships, planes, buildings, mines, and tunnels). In comparison, no such testing has been carried out for manned spacecraft due to the complexity, cost and risk associated with operating a long duration fire safety experiment of a relevant size in microgravity. Therefore, there is currently a gap in knowledge of fire behaviour in spacecraft. The entire body of low-gravity fire research has either been conducted in short duration ground-based microgravity facilities or has been limited to very small fuel samples. Still, the work conducted to date has shown that fire behaviour in low-gravity is very different from that in normal gravity, with differences observed for flammability limits, ignition delay, flame spread behaviour, flame colour and flame structure. As a result, the prediction of the behaviour of fires in reduced gravity is at present not validated. To address this gap in knowledge, a collaborative international project, Spacecraft Fire Safety, has been established with its cornerstone being the development of an experiment (Fire Safety 1) to be conducted on an ISS resupply vehicle, such as the Automated Transfer Vehicle (ATV) or Orbital Cygnus after it leaves the ISS and before it enters the atmosphere. A computer modelling effort will complement the experimental effort. Although the experiment will need to meet rigorous safety requirements to ensure the carrier vehicle does not sustain damage, the absence of a crew removes the need for strict containment of combustion products. This will facilitate the possibility of examining fire behaviour on a scale that is relevant to spacecraft fire safety and will provide unique data for fire model validation. This unprecedented opportunity will expand the understanding of the fundamentals of fire behaviour in spacecraft. The experiment is being developed by an international topical team that is collaboratively defining the experiment requirements and performing supporting analysis, experimentation and technology development. This paper presents the objectives, status and concept of this project.

Urban, David↗
NASA NTRS2012

Large Scale Experiments on Spacecraft Fire Safety

Full scale fire testing complemented by computer modelling has provided significant know how about the risk, prevention and suppression of fire in terrestrial systems (cars, ships, planes, buildings, mines, and tunnels). In comparison, no such testing has been carried out for manned spacecraft due to the complexity, cost and risk associated with operating a long duration fire safety experiment of a relevant size in microgravity. Therefore, there is currently a gap in knowledge of fire behaviour in spacecraft. The entire body of low-gravity fire research has either been conducted in short duration ground-based microgravity facilities or has been limited to very small fuel samples. Still, the work conducted to date has shown that fire behaviour in low-gravity is very different from that in normal-gravity, with differences observed for flammability limits, ignition delay, flame spread behaviour, flame colour and flame structure. As a result, the prediction of the behaviour of fires in reduced gravity is at present not validated. To address this gap in knowledge, a collaborative international project, Spacecraft Fire Safety, has been established with its cornerstone being the development of an experiment (Fire Safety 1) to be conducted on an ISS resupply vehicle, such as the Automated Transfer Vehicle (ATV) or Orbital Cygnus after it leaves the ISS and before it enters the atmosphere. A computer modelling effort will complement the experimental effort. Although the experiment will need to meet rigorous safety requirements to ensure the carrier vehicle does not sustain damage, the absence of a crew removes the need for strict containment of combustion products. This will facilitate the possibility of examining fire behaviour on a scale that is relevant to spacecraft fire safety and will provide unique data for fire model validation. This unprecedented opportunity will expand the understanding of the fundamentals of fire behaviour in spacecraft. The experiment is being developed by an international topical team that is collaboratively defining the experiment requirements and performing supporting analysis, experimentation and technology development. This paper presents the objectives, status and concept of this project.

Urban, David L.↗
NASA NTRS2004

Multipurpose Crew Restraints for Long Duration Space Flights

With permanent human presence onboard the International Space Station (ISS), a crew will be living and working in microgravity, interfacing with their physical environment. Without optimum restraints and mobility aids (R&MA' s), the crewmembers may be handicapped for perfonning some of the on-orbit tasks. In addition to weightlessness, the confined nature of a spacecraft environment results in ergonomic challenges such as limited visibility and access to the activity area and may cause prolonged periods of unnatural postures. Thus, determining the right set of human factors requirements and providing an ergonomically designed environment are crucial to astronauts' well-being and productivity. The purpose of this project is to develop requirements and guidelines, and conceptual designs, for an ergonomically designed multi-purpose crew restraint. In order to achieve this goal, the project would involve development of functional and human factors requirements, design concept prototype development, analytical and computer modeling evaluations of concepts, two sets of micro gravity evaluations and preparation of an implementation plan. It is anticipated that developing functional and design requirements for a multi-purpose restraint would facilitate development of ergonomically designed restraints to accommodate the off-nominal but repetitive tasks, and minimize the performance degradation due to lack of optimum setup for onboard task performance. In addition, development of an ergonomically designed restraint concept prototype would allow verification and validation of the requirements defined. To date, we have identified "unique" tasks and areas of need, determine characteristics of "ideal" restraints, and solicit ideas for restraint and mobility aid concepts. Focus group meetings with representatives from training, safety, crew, human factors, engineering, payload developers, and analog environment representatives were key to assist in the development of a restraint concept based on previous flight experiences, the needs of future tasks, and crewmembers' preferences. Also, a catalog with existing IVA/EVA restraint and mobility aids has been developed. Other efforts included the ISS crew debrief data on restraints, compilation of data from MIR, Skylab and ISS on restraints, and investigating possibility of an in-flight evaluation of current restraint systems. Preliminary restraint concepts were developed and presented to long duration crewmembers and focus groups for feedback. Currently, a selection criterion is being refined for prioritizing the candidate concepts. Next steps include analytical and computer modeling evaluations of the selected candidate concepts, prototype development, and microgravity evaluations.

Whitmore, Mihriban↗
DOE OSTI2017

Photonic Doppler velocimetry probe used to measure grain boundaries of dynamic shocked materials

Material scientists have developed computational modeling to predict the dynamic response of materials undergoing stress, but there is still a need to make precision measurements of surfaces undergoing shock compression. Miniature photonic Doppler velocimetry (PDV) probes have been developed to measure the velocity distribution from a moving surface traveling tens of kilometers per second. These probes use hundreds of optical fibers imaged by optical relays onto different regions of this moving surface. While previous work examined large surface areas, we have now developed a PDV microscope that can interrogate 37 different spots within a field of view of <1 mm, with a standoff distance of 17 mm, to analyze the motion differences across grain boundaries of the material undergoing dynamic stress. Each PDV fiber interrogates a 10 μm spot size on the moving surface. A separate imaging system using a coherent bundle records the location of the PDV spots relative to the grain boundaries prior to the dynamic event. Designing the mounting structures for the lenses, fibers, and coherent bundle was a challenge. To minimize back reflections, the fibers are index matched onto the first relay lens, which is made of fused silica. The PDV fibers are aligned normal to the moving surface. The imaging probe views the surface at an 18° angle. The coherent bundle is tilted 11° to its optical relay. All components are assembled into a single probe head assembly. The coherent bundle is removed from the probe head to be used for the next dynamic event. Alignment issues will also be discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1992

COLD-SAT dynamic model

This report discusses the development and underlying mathematics of a rigid-body computer model of a proposed cryogenic on-orbit liquid depot storage, acquisition, and transfer spacecraft (COLD-SAT). This model, referred to in this report as the COLD-SAT dynamic model, consists of both a trajectory model and an attitudinal model. All disturbance forces and torques expected to be significant for the actual COLD-SAT spacecraft are modeled to the required degree of accuracy. Control and experimental thrusters are modeled, as well as fluid slosh. The model also computes microgravity disturbance accelerations at any specified point in the spacecraft. The model was developed by using the Boeing EASY5 dynamic analysis package and will run on Apollo, Cray, and other computing platforms.

Adams, Neil S.↗
DOE OSTI2025

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Role for Lower Extremity Interstitial Fluid Volume Changes in the Development of Orthostasis after Simulated Microgravity

Reentry orthostasis after exposure to the conditions of spaceflight is a persistent problem among astronauts. In a previous study, a computer model systems analysis was used to examine the physiologic mechanisms involved in this phenomenon. In this analysis, it was determined that an augmented capacitance of lower extremity veins due to a fluid volume contracture of the surrounding interstitial spaces during spaceflight results in an increase in sequestered blood volume upon standing and appears to be the initiating mechanism responsible for reentry orthostasis. In this study, we attempt to validate the central premise of this hypothesis using a ground-based spaceflight analog. 10 healthy subjects were placed at bed rest in a 6 head down tilt position for 60 days of bed rest. The impact of adaptations in interstitial fluid volume and venous capacitance in the lower extremities were then observed during a standard tilt test protocol performed before and after the confinement period. The interstitial thickness superficial to the calcaneous immediately below the lateral malleolus was measured using ultrasound with a 17-5 MHz linear array transducer. Measurements of the changes in anterior tibial vein diameter during tilt were obtained by similar methods. The measurements were taken while the subjects were supine and then during upright tilt (80') for thirty minutes, or until the subject had signs of presyncope. Additional measurements of the superficial left tibia interstitial thickness and stroke volume by standard echocardiographic methods were also recorded. In addition, calf compliance was measured over a pressure range of 10-60 mmHg, using plethysmography, in a subset of these subjects (n = 5). There was a average of 6% diminution in the size of the lower extremity interstitial space as compared to measurements acquired prior to bed rest. This contracture of the interstitial space coincided with a subsequent relative increase in the percentage change in tibial vein diameter and stroke volume upon tilting in contrast to the observations made before bed rest (54 vs 23% respectively). Compliance in the calf increased by an average of 36% by day 27 of bedrest. A systems analysis using a computer model of cardiovascular physiology suggests that microgravity induced interstitial volume depletion results in an accentuation of venous blood volume sequestration and is the initiating event in reentry orthostasis. This hypothesis was tested in volunteer subjects using a ground-based spaceflight analog model that simulated the body fluid redistribution induced by microgravity exposure. Measurements of changes in the interstitial spaces and observed responses of the anterior tibial vein with tilt, together with the increase in calf compliance, were consistent with our proposed mechanism for the initiation of postflight orthostasis often seen in astronauts.

Platts, Steven H.↗
NASA NTRS1996

Computer-Aided Process Model For Carbon/Phenolic Materials

Computer program implements thermochemical model of processing of carbon-fiber/phenolic-matrix composite materials into molded parts of various sizes and shapes. Directed toward improving fabrication of rocket-engine-nozzle parts, also used to optimize fabrication of other structural components, and material-property parameters changed to apply to other materials. Reduces costs by reducing amount of laboratory trial and error needed to optimize curing processes and to predict properties of cured parts.

Letson, Mischell A.↗
NASA NTRS2017

Interval Predictor Models for Data with Measurement Uncertainty

An interval predictor model (IPM) is a computational model that predicts the range of an output variable given input-output data. This paper proposes strategies for constructing IPMs based on semidefinite programming and sum of squares (SOS). The models are optimal in the sense that they yield an interval valued function of minimal spread containing all the observations. Two different scenarios are considered. The first one is applicable to situations where the data is measured precisely whereas the second one is applicable to data subject to known biases and measurement error. In the latter case, the IPMs are designed to fully contain regions in the input-output space where the data is expected to fall. Moreover, we propose a strategy for reducing the computational cost associated with generating IPMs as well as means to simulate them. Numerical examples illustrate the usage and performance of the proposed formulations.

Lacerda, Marcio J.↗