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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A nuclear-hydrogen hybrid energy system with large-scale storage: A study in optimal dispatch and economic performance in a real-world market

Here a study in optimal dispatch and economic analysis of a novel nuclear hybrid energy system (NHES) with large-scale hydrogen storage and a novel control scheme is conducted. The control scheme makes charge and discharge decisions by using the real-time electricity price relative to the historical price distribution. The pricing data is taken from the ERCOT Houston and West load zones with different price oscillations. Six case control studies with different levels of aggressiveness were chosen for each load zone for a total of 12 case studies. It is found that in a high price volatility load zone, a more aggressive control strategy maximizes revenue, while in a less oscillatory load zone, a moderate control strategy performs better. The NHES can store energy when the price is low and sell additional electricity when the price is high, as well as participate in the ancillary services market. Due to these advantages, the NHES can generate 10–40 million USD more revenue annually than a stand-alone nuclear plant. Due to higher costs, the NHES has a higher LCOE (81.36 USD/MWh) than a stand-alone plant (68.66 USD/MWh); however, the LCOE of the NHES is still comparable to other new forms of electricity generation. It is found that both the NHES and the stand-alone plant are not economical in the existing electricity market. Due to the extra revenue generated, the hybrid system has a positive annual cashflow whereas the stand-alone plant does not. It is found that the hybrid plant needs less cost subsidy than a stand-alone plant to become economical.

08 HYDROGEN↗
DOE OSTI2020

Trace-Level, Multi-Gas Detection for Food Quality Assessment Based on Decorated Silicon Transistor Arrays

Multiplexed gas detection at room temperature is critical for practical applications, such as for tracking the complex chemical environments associated with food decomposition and spoilage. Here, an integrated array of multiple silicon-based, chemical-sensitive field effect transistors (CSFETs) is presented to realize selective, sensitive, and simultaneous measurement of gases typically associated with food spoilage. CSFETs decorated with sensing materials based on ruthenium, silver, and silicon oxide are used to obtain stable room-temperature responses to ammonia (NH 3 ), hydrogen sulfide (H 2 S), and humidity, respectively. For example, one multi-CSFET sensor signal changes from its baseline by 13.34 in response to 1 ppm of NH 3 , 724.45 under 1 ppm H 2 S, and 23.46 under 80% relative humidity, with sensitive detection down to 10 ppb of NH 3 and H 2 S. To demonstrate this sensor for practical applications, the CSFET sensor array is combined with a custom-printed circuit board into a compact, fully integrated, and portable system to conduct real-time monitoring of gases generated by decomposing food. By using existing silicon-based manufacturing methodologies, this room-temperature gas sensing array can be fabricated reproducibly and at low cost, making it an attractive platform for ambient gas measurement needed in food safety applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

What is the long-term demand for liquid hydrocarbon fuels and feedstocks?

Liquid hydrocarbons made from crude oil serve many functions: (1) a dense, easy-to-store, easy-to-transport energy source, (2) a method for daily-to-seasonal energy storage, (3) a chemical feedstock, (4) a chemical reducing agent and (5) a method to enhance high-temperature heat transfer in many furnaces and industrial processes. Liquid hydrocarbons can be produced and used without increasing atmospheric carbon dioxide levels if made from non-fossil feedstocks such as carbon dioxide or biomass. Understanding future liquid hydrocarbon demand is the starting point in assessing the viability of such options. Our assessment is that U.S. demand for liquid hydrocarbons is unlikely to go below the equivalent of 10 million barrels per day of crude oil but could be as high as 20 million barrels per day. The costs to replace liquid hydrocarbons increases rapidly at lower liquid hydrocarbon consumption rates. Hydrocarbon biofuels from cellulosic feedstocks can meet such demands if produced with large external inputs of heat and hydrogen. Options based on more limited feedstocks (starches, plant oils, sugars, etc.) can’t meet such demands.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRSDate not supplied

Vacuum Pump-Down of the Annular Insulation Space for Large Field-Erected Liquid Hydrogen Storage Tanks

Insulation systems are critical to liquid hydrogen storage tank performance. Tanks in the capacity range of 100 to 1,000 m 3 are typically shop built and designed with high-vacuum (HV) multi-layer insulation (MLI), whereas storage vessels larger than 1,000 m 3 are typically field-erected and supplied with bulk fill insulation working at moderate vacuum (MV) levels (1-100 millitorr). For large, field-erected vessels, two types of bulk fill insulation typically used: perlite and hollow glass microspheres (glass bubbles). Selection of either material is driven by a tradeoff between CAPEX and OPEX, such as the material and construction cost versus operating thermal performance and maintenance. In either case, the vacuum level needed to achieve optimum performance is likely to drive the field testing and commissioning portion of the construction schedule. A primary goal of this paper is to present practical experience and data for warm vacuum pressure (WVP) and cold vacuum pressure (CVP) levels. Recommended WVP levels needed prior to cooldown consider both perlite powder and glass bubbles. Pumping time expected to achieve target vacuum levels, considering a variety of factors, is also discussed. Recommendations for a standard practice in vacuum-insulated tank commissioning are based on historical NASA data, and those collected during recent projects.

A M Swanger↗
DOE OSTI2025

Hydrogen Bond Benchmark: Focal‐Point Analysis and Assessment of DFT Functionals

We performed a hierarchical, convergent ab initio benchmark study and systematically analyzed the performance of density functional approximations for describing hydrogen bonds in small neutral, cationic, and anionic complexes, as well as in larger systems involving amide, urea, deltamide, and squaramide moieties. Focal point analyses (FPA), extrapolating to the ab initio limit, were carried out using correlated wave function methods up to CCSDT(Q) for the small complexes and CCSD(T) for the larger systems, together with correlation-consistent Gaussian basis sets up to the complete basis set limit. Optimized geometries and vibrational frequencies were obtained at the CCSD(T) level. The resulting FPA hydrogen-bond energies converge within a few tenths of a kcal mol −1 . These reference data were used to evaluate 60 density functionals (including 12 dispersion-corrected), spanning the local-density approximation (LDA), generalized gradient approximations (GGAs), meta-GGAs, hybrids, meta-hybrids, double-hybrids, and range-separated hybrids. Overall, the meta-hybrid M06-2X provides the best performance for both hydrogen bond energies and geometries, while the dispersion-corrected GGAs BLYP-D3(BJ) and BLYP-D4 also yield accurate hydrogen-bond data and can serve as cost-effective options for studying large and complex systems.

coupled cluster theory↗
DOE OSTI2024

Impacts of Renewable Energy and Green Hydrogen Policies on Uttar Pradesh's Power Sector Future

This report is part of a broader program focused on supporting Indian states with long-term power system planning. More information about this program can be found at the National Renewable Energy Laboratory's "Supporting India's States With Renewable Energy Integration" web page at https://www.nrel.gov/international/india-renewable-energy-integration.html. The power sector in Uttar Pradesh, India's most populous state, is poised to transform over the next few decades due to a combination of national and state-level policies impacting both the supply and demand of electricity. The Government of Uttar Pradesh has policies and plans to develop in-state solar PV, pumped storage hydropower, and green hydrogen. Power system policymakers and utilities in Uttar Pradesh are faced with the challenges of planning a system that incorporates increasing amounts of renewable energy and storage resources, meets rising electricity demand due to economic development and green hydrogen production, and satisfies operational and reliability requirements. To support these various objectives, the National Renewable Energy Laboratory (NREL), RMI, and the Uttar Pradesh New and Renewable Energy Development Agency (UPNEDA) evaluated the least-cost pathways for the state's power sector through 2050. NREL developed a capacity expansion model that identifies investment and operational decisions for every year (2024-2050) for all of India, with detailed representation for the state of Uttar Pradesh, which can provide a framework for recurring planning studies. The main insights from this study can also help inform policy development and investment decisions.

08 HYDROGEN↗
DOE OSTI2024

Impacts of Renewable Energy and Green Hydrogen Policies on Uttar Pradesh's Power Sector Future: Additional Modeling Scenarios to Explore Hydrogen Flexibility [Slides]

This slide deck is part of a broader program focused on supporting Indian states with long-term power system planning. More information about this program can be found at the National Renewable Energy Laboratory's "Supporting India's States With Renewable Energy Integration" web page at https://www.nrel.gov/international/india-renewable-energy-integration.html. The power sector in Uttar Pradesh, India's most populous state, is poised to transform over the next few decades due to a combination of national and state-level policies impacting both the supply and demand of electricity. The Government of Uttar Pradesh has policies and plans to develop in-state solar PV, pumped storage hydropower, and green hydrogen. Power system policymakers and utilities in Uttar Pradesh are faced with the challenges of planning a system that incorporates increasing amounts of renewable energy and storage resources, meets rising electricity demand due to economic development and green hydrogen production, and satisfies operational and reliability requirements. To support these various objectives, the National Renewable Energy Laboratory (NREL), RMI, and the Uttar Pradesh New and Renewable Energy Development Agency (UPNEDA) evaluated the least-cost pathways for the state's power sector through 2050. NREL developed a capacity expansion model that identifies investment and operational decisions for every year (2024-2050) for all of India, with detailed representation for the state of Uttar Pradesh, which can provide a framework for recurring planning studies. The purpose of this slide deck is to supplement the main study (published in May 2024) with additional modeling scenarios to explore hydrogen flexibility.

08 HYDROGEN↗
DOE OSTI2023

Editorial: Advanced water splitting technologies development: Best practices and protocols

As the level of deployment and utilization of renewable energy sources, including wind and solar, continues to rise, large-scale, long-term energy storage technologies that could accommodate weekly and seasonal energy fluctuations will play a significant role in the overall deployment of renewable energies in the future. Harnessing and storing renewable energy resources via electrochemical, photoelectrochemical, or thermochemical processes by converting renewable energy into sustainable (energy storage) fuels have the potential to meet the long-term, terawatt scale energy storage challenge. Renewable hydrogen production is the cornerstone for sustainable fuel production and deep decarbonization of multiple sectors in our society. Cost-competitive clean hydrogen provides value to applications, such as 1) in the transportation sector for fuel cell vehicles, 2) in the electric grid sector for system stability and load balancing, and 3) in the industrial sector with metal refineries, cement production, and biomass upgrading (carbon-free fertilizer production). In addition, coupling clean renewable hydrogen with the carbon and nitrogen cycles enables known and well-established thermal-chemical processes to generate renewable hydrocarbon fuels and ammonia. The Advanced Water Splitting Technologies (AWST): low temperature electrolysis (LTE), high temperature electrolysis (HTE), photoelectrochemical (PEC) and solar thermo-chemical hydrogen (STCH) provide four unique and parallel approaches to produce low cost, low greenhouse gas (GHG) emission hydrogen at scale (Figure 1). Cost competitive clean hydrogen production using these four technologies is a current high priority focus for governments and industry. In June of 2022, the U.S. Department of Energy (DOE) launched the first in a series of Earthshot Initiatives. The Hydrogen Shot, “1 1 1” aims to reduce the cost of clean hydrogen by more than 80% to one dollar per one kilogram in 1 decade ($\$$1/kg H 2 ). The European Green Deal and the International Energy Agency (IEA) have implemented a strong focus on green hydrogen production for a clean and secure energy future.

benchmarking, low temperature electrolysis↗
NASA NTRS1998

"2001: A Space Odyssey" Revisited--The Feasibility of 24 Hour Commuter Flights to the Moon Using NTR Propulsion with LUNOX Afterburners

The prospects for "24 hour" commuter flights to the Moon, similar to that portrayed in 2001: A Space Odyssey but on a more Spartan scale, are examined using two near term, "high leverage" technologies--liquid oxygen (LOX)-augmented nuclear thermal rocket (NTR) propulsion and "lunar-derived" oxygen (LUNOX) production. Ironrich volcanic glass, or "orange soil," discovered during the Apollo 17 mission to Taurus-Littrow, has produced a 4% oxygen yield in recent NASA experiments using hydrogen reduction. LUNOX development and utilization would eliminate the need to transport oxygen supplies from Earth and is expected to dramatically reduce the size, cost and complexity of space transportation systems. The LOX-augmented NTR concept (LANTR) exploits the high performance capability of the conventional liquid hydrogen (LH2)-cooled NTR and the mission leverage provided by LUNOX in a unique way, LANTR utilizes the large divergent section of its nozzle as an "afterburner" into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging front the engine's choked sonic throat--essentially "scramjet propulsion in reverse." By varying the oxygen-to-hydrogen mixture ratio, the LANTR engine can operate over a wide range of thrust and specific impulse (Isp) values while the reactor core power level remains relatively constant. The thrust augmentation feature of LANTR means that "big engine" performance can be obtained using smaller, more affordable, easier to test NTR engines. The use of high-density LOX in place of low-density LH2 also reduces hydrogen mass and tank volume resulting in smaller space vehicles. An implementation strategy and evolutionary lunar mission architecture is outlined which requires only Shuttle C or "in-line" Shuttle-derived launch vehicles, and utilizes conventional NTR-powered lunar transfer vehicles (LTVs), operating in an "expendable mode" initially, to maximize delivered surface payload on each mission. The increased payload is dedicated to installing "modular" LUNOX production units with the intent of supplying LUNOX to lunar landing vehicles (LLVS) and then LTVs at the earliest possible opportunity. Once LUNOX becomes available in low lunar orbit (LLO), monopropellant NTRs would be outfitted with an oxygen propellant module, feed system and afterburner nozzle for "bipropellant" operation. Transition to a "reusable" mission architecture now occurs with smaller, LANTR-powered LTVs delivering approximately 400% more payload on each piloted round trip mission than earlier expendable "all LH2" NTR systems. As initial lunar outposts grow to eventual lunar settlements and LUNOX production capacity increases, the LANTR concept can enable a rapid "commuter" shuttle capable of 24 hour "one way" trips to and from the Moon, A vast deposit of"iron-rich" volcanic glass beads identified at just one candidate site--located at the southeastern edge of Mare Serenitatis--could supply, sufficient LUNOX to support daily commuter flights to the Moon for the next 9000 years!

Borowski, Stanley K.↗
NASA NTRS2003

2001: A Space Odyssey Revisited: The Feasibility of 24 Hour Commuter Flights to the Moon Using NTR Propulsion with LUNOX Afterburners

The prospects for 24 hour commuter flights to the Moon, similar to that portrayed in 2001: A Space Odyssey but on a more Spartan scale, are examined using two near term, high leverage technologies: liquid oxygen (LOX)-augmented nuclear thermal rocket (NTR) propulsion and lunar-derived oxygen (LUNOX) production. Iron-rich volcanic glass, or orange soil, discovered during the Apollo 17 mission to Taurus-Littrow, has produced a 4 percent oxygen yield in recent NASA experiments using hydrogen reduction. LUNOX development and utilization would eliminate the need to transport oxygen supplies from Earth and is expected to dramatically reduce the size, cost and complexity of space transportation systems. The LOX-augmented NTR concept (LANTR) exploits the high performance capability of the conventional liquid hydrogen (LH2)-cooled NTR and the mission leverage provided by LUNOX in a unique way. LANTR utilizes the large divergent section of its nozzle as an afterburner into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engine's choked sonic throat, essentially scramjet propulsion in reverse. By varying the oxygen-to-hydrogen mixture ratio, the LANTR engine can operate over a wide range of thrust and specific impulse (Isp) values while the reactor core power level remains relatively constant. The thrust augmentation feature of LANTR means that big engine performance can be obtained using smaller, more affordable, easier to test NTR engines. The use of high-density LOX in place of low density LH2 also reduces hydrogen mass and tank volume resulting in smaller space vehicles. An implementation strategy and evolutionary lunar mission architecture is outlined which requires only Shuttle C or in-line Shuttle-derived launch vehicles, and utilizes conventional NTR-powered lunar transfer vehicles (LTVs), operating in an expendable mode initially, to maximize delivered surface payload on each mission. The increased payload is dedicated to installing modular LUNOX production units with the intent of supplying LUNOX to lunar landing vehicles (LLVs) and then LTVs at the earliest possible opportunity. Once LUNOX becomes available in low lunar orbit (LLO), monopropellant NTRs would be outfitted with an oxygen propellant module, feed system and afterburner nozzle for bipropellant operation. Transition to a reusable mission architecture now occurs with smaller, LANTR-powered LTVs delivering ~400% more payload on each piloted round trip mission than earlier expendable all LH2 NTR systems. As initial lunar outposts grow to eventual lunar settlements and LUNOX production capacity increases, the LANTR concept can enable a rapid commuter shuttle capable of 24 hour one way trips to and from the Moon. A vast deposit of iron-rich volcanic glass beads identified at just one candidate site located at the southeastern edge of Mare Serenitatis could supply sufficient LUNOX to support daily commuter flights to the Moon for the next 9000 years!

Borowski, Stanley↗
DOE OSTI2022

Hydrogen Life-Cycle Analysis in Support of Clean Hydrogen Production

Hydrogen is a basic molecule which is commonly used in the production of chemicals or as an energy carrier or a fuel. Its zero-carbon content means that it does not produce carbon dioxide upon its use. However, depending on the energy source and technology for hydrogen production and delivery, there can be greenhouse gas (GHG) emissions associated with the hydrogen for various end use applications. To provide the largest reduction in GHG emissions, hydrogen produced from clean energy sources should be used. As concerns regarding climate change grows, there is an increasing focus on economic production of clean hydrogen to displace less climate neutral sources of hydrogen. However, there are many different methods of hydrogen production with unique processes that result in different levels of life cycle GHG emissions of hydrogen production and its end use applications. Therefore, a comprehensive life cycle accounting methodology that takes all these factors into account is required. he GREET ® (Greenhouse gases, Regulated Emissions, and Energy use in Technologies) model was first developed in 1995 by Argonne National Laboratory with the support from the various offices of the U.S. Department of Energy (DOE). GREET provides in-depth Life Cycle Analysis (LCA) simulations for a variety of products and is available as an Excel spreadsheet (GREET Excel), or as an application (GREET .Net). Both versions are available for public download at no cost. This report accompanies GREET 2022 release to describe the major updates and expansions to the hydrogen technology pathways, and to provide data sources and sample carbon intensity results for each of the pathways.

08 HYDROGEN↗
NASA NTRS1980

Preparation and evaluation of advanced electrocatalysts for phosphoric acid fuel cells

Results are presented for hydrogen oxidation and hydrogen oxidation poisoned by carbon monoxide at levels between 0 and 30%. Due to the high activities that are now being observed for our platinum based electrocatalysts, the hydrogen concentrations were reduced to 10% levels in the gas supplies. Perturbation techniques were used to determine that a mechanism for the efficient operation of our porous gas diffusion electrodes is diffusion of the carbon monoxide out of the electrode structure through the electrolyte film on the electro-catalyst. A survey of the literature on platinum group materials (PGM) was carried out so that an identification of successful electrocatalysts could be made. Two PGM electrocatalysts were prepared and performance data for hydrogen oxidation in hot phosphoric acid in the presence of high carbon monoxide concentrations showed that they matched the best platinum on carbon electrocatalysts but with an electrocatalyst cost that was half of the platinum catalyst cost.

Stonehart, P.↗
NASA NTRS2001

"2001: A Space Odyssey" Revisited: The Feasibility of 24 Hour Commuter Flights to the Moon Using NTR Propulsion with LUNOX Afterburners

The prospects for "24 hour" commuter flights to the Moon. similar to that portrayed in 2001: A Space Odyssey but on a more Spartan scale. are examined using two near term. "high leverage" technologies-liquid oxygen (LOX)-augmented nuclear thermal rocket (NTR) propulsion and "lunar-derived" oxygen (LUNOX) production. Iron-rich volcanic glass. or "orange soil," discovered during the Apollo 17 mission to Taurus-Littrow. has produced a 4% oxygen yield in recent NASA experiments using hydrogen reduction. LUNOX development and utilization would eliminate the need to transport oxygen supplies from Earth and is expected to dramatically reduce the size, cost and complexity of space transportation systems. The LOX-augmented NTR concept (LANTR) exploits the high performance capability of the conventional liquid hydrogen (LH2)-cooled NTR and the mission leverage provided by LUNOX in a unique way. LANTR utilizes the large divergent section of its nozzle as an "afterburner" into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engine's choked sonic throat-essentially "scramjet propulsion in reverse." By varying the oxygen-to-hydrogen mixture ratio, the LANTR engine can operate over a wide range of thrust and specific impulse (Isp) values while the reactor core power level remains relatively constant. The thrust augmentation feature of LANTR means that "big engine" performance can be obtained using smaller. more affordable. easier to test NTR engines. The use of high-density LOX in place of low-density LH2 also reduces hydrogen mass and tank volume resulting in smaller space vehicles. An implementation strategy and evolutionary lunar mission architecture is outlined which requires only Shuttle C or "in-line" Shuttle-derived launch vehicles, and utilizes conventional NTR-powered lunar transfer vehicles (LTVs), operating in an "expendable mode" initially, to maximize delivered surface payload on each mission. The increased payload is dedicated to installing "modular" LUNOX production units with the intent of supplying LUNOX to lunar landing vehicles (LLVs) and then LTVs at the earliest possible opportunity. Once LUNOX becomes available in low lunar orbit (LLO), monopropellant NTRs would be outfitted with an oxygen propellant module, feed system and afterburner nozzle for "bipropellant" operation. Transition to a "reusable" mission architecture now occurs with smaller, LANTR-powered LTVs delivering approximately 400% more payload on each piloted round trip mission than earlier expendable "all LH2" NTR systems. As initial lunar outposts grow to eventual lunar settlements and LUNOX production capacity increases, the LANTR concept can enable a rapid "commuter" shuttle capable of 24 hour "one way" trips to and from the Moon. A vast deposit of "iron-rich" volcanic glass beads identified at just one candidate site - located at the southeastern edge of Mare Serenitatis - could supply sufficient LUNOX to support daily commuter flights to the Moon for the next 9000 years'.

Borowski, Stanley K.↗
NASA NTRS2012

An Overview of the NASA Ames Millimeter-Wave Thermal Launch System

The Millimeter-Wave Thermal Launch System (MTLS) is a beamed-energy propulsion concept being designed at NASA Ames Research Center. This effort is in response to the NASA Office of the Chief Technologist s announcement of the Ride the Light program. Our objective is to produce a design that goes beyond the feasibility analysis level of previous studies and provides a solid foundation for low cost access to space. The MTLS is designed to place a 500 lb payload into Low Earth Orbit (LEO) two times a day. This frequent launch, small payload niche is well suited for the particular advantages and constraints of beamed-energy propulsion, and has the potential to drastically increase access to space by reducing the cost per kilogram of placing payloads into LEO. This paper summarizes the findings of the MTLS study. The chemical rocket engine is in principle a simple device. It acts by releasing the chemical energy stored in propellants such as hydrogen and oxygen through combustion, then converting that thermal energy into kinetic energy by expansion through a nozzle. As such, it is fundamentally limited by the energy released in combustion reactions and the molecular weight of the products of those reactions. The highest performing conventional propellant combination, liquid oxygen and liquid hydrogen, can produce vacuum specific impulses of around 450 seconds. The design space of current launch vehicles (which tend to be large, multi-stage, and expendable) are defined by these limitations. An entirely new approach may be necessary in order to enable future launch vehicles of radically improved capabilities. Beamed-energy propulsion (BEP) is an alternative approach that bypasses the energy limitations of chemical propulsion. Instead of relying on a chemical reaction as the energy source, it is supplied externally via a beam of electromagnetic energy produced on the ground. In the concept examined in the MTLS, this energy is absorbed by a heat exchanger which then transfers the energy to the propellant. This decouples the energy source from the working fluid, vastly expanding the design space. For example, a launch vehicle could use only water as propellant, making it very safe and easy to handle. However, the most commonly proposed way to take advantage of this decoupling is to use pure hydrogen as the working fluid, which enables specific impulses of around 800 seconds1 if the heat exchanger material can operate at 2200 K. With such a significantly increased Isp, it may be possible to build single-stage to orbit vehicles, with enough mass margins left over to permit lower cost fabrication techniques.

Murakami, David↗
NASA NTRS1993

Low power pulsed MPD thruster system analysis and applications

Pulsed magnetoplasmadynamic (MPD) thruster systems were analyzed for application to solar-electric orbit transfer vehicles at power levels ranging from 10 to 40 kW. Potential system level benefits of pulsed propulsion technology include ease of power scaling without thruster performance changes, improved transportability from low power flight experiments to operational systems, and reduced ground qualification costs. Required pulsed propulsion system components include a pulsed applied-field MPD thruster, a pulse-forming network, a charge control unit, a cathode heater supply, and high speed valves. Mass estimates were obtained for each propulsion subsystem and spacecraft component using off-the-shelf technology whenever possible. Results indicate that for payloads of 1000 and 2000 kg pulsed MPD thrusters can reduce launch mass by between 1000 and 2500 kg over those achievable with hydrogen arcjets, which can be used to reduce launch vehicle class and the associated launch cost. While the achievable mass savings depends on the trip time allowed for the mission, cases are shown in which the launch vehicle required for a mission is decreased from an Atlas IIAS to an Atlas I or Delta 7920.

Myers, Roger M.↗
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Mg:Ga 2 O 3 via Three-Step Synthesis Process

Gallium oxide (Ga 2 O 3 ) is being actively explored for electronics that can operate at high power, temperature, and frequency as well as for deep-ultraviolet optoelectronics and other applications due to its ultra-wide bandgap (UWBG) and low projected fabrication cost of large-size and high-quality crystals. Efficient n-type doping of monoclinic beta-phase of Ga 2 O 3 has been achieved, but p-type doping faces fundamental obstacles due to compensation, deep acceptor levels, and the polaron transport mechanism of free holes. However, aside from the challenges of achieving p-type conductivity, plenty of opportunity exists to engineer the position of the Fermi level for improved design of Ga 2 O 3 -based devices. We use first-principles defect theory and defect equilibrium calculations to simulate a three-step growth-annealing-quench synthesis protocol for hydrogen-assisted Mg doping in ß-Ga 2 O 3 . The simulations take into account the gas phase equilibrium between H 2 , O 2 , and H 2 O, which determines the H chemical potential. We predict Ga 2 O 3 doping-type conversion to a net p-type regime after growth under reducing conditions in the presence of H2 followed by O-rich annealing, which is a similar process to Mg acceptor activation by H removal in GaN. For equilibrium annealing with re-equilibration of compensating O vacancies, there is an optimal temperature that maximizes the Ga 2 O 3 net acceptor density for a given Mg doping level; the acceptor density is further increased in the non-equilibrium annealing scenario without re-equilibration. After quenching to operating temperature, the Ga 2 O 3 Fermi level drops below mid-gap down to about 1.5 eV above the valence band maximum, creating a significant number of uncompensated neutral Mg Ga 0 acceptors. The resulting free hole concentration in Ga 2 O 3 is very low even at elevated operating temperature (~10 8 cm -3 at 400°C) due to the deep energy level of these Mg acceptors, and hole conductivity is further impeded by the polaron hopping mechanism. However, the Fermi-level reduction and suppression of free electron density in this doping-type converted (NA>ND) Ga 2 O 3 material are important for improved designs of Ga 2 O 3 electronic devices. These results illustrate the power of computational predictions not only for new materials but also for their synthesis science.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Biofuel production from palm oil deoxygenation using nickel-molybdenum on zirconia catalyst using glycerol as a hydrogen donor

The growing demand for renewable energy has generated interest in biofuels as alternatives to fossil fuels. Second-generation biofuels, derived from deoxygenating fats and oils, have garnered a higher level of interest from industry and academia due to their potential for direct replacement of diesel and jet fuels. Palm oil, mostly cultivated in Thailand and composed of C16 and C18 fatty acids, is a primary feedstock sought for biofuel production. Palm oil deoxygenation contains several pathways that may or may not require hydrogen gas. This study aimed to produce biofuels in different fuel ranges, such as gasoline, jet fuel, and diesel, through palm oil deoxygenation using glycerol as a hydrogen source. Glycerol, a low-value byproduct, was used as a hydrogen donor, whereas nickel-molybdenum-supported catalysts were chosen for their high efficiency in deoxygenation and cost-effectiveness. The study investigated the impact of reaction time, temperature, and catalyst activation method on palm oil deoxygenation. Catalyst characterization methods, including XRD, SEM, TEM, XPS, FTIR, TGA, and nitrogen-sorption, were employed to understand the role of catalysts’ activity during palm oil upgrading. Findings indicated that alkane hydrocarbons are the major components in liquid products. The presence of excess hydrogen in post reaction gaseous phase proves the hydrogen donation capability of glycerol. Increased reaction time and temperature facilitated the removal of oxygen from palm oil. Nickel-molybdenum on zirconia activated by sulfidation demonstrated higher stability than by reduction activation.

09 BIOMASS FUELS↗
DOE OSTI2020

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Bond dissociation enthalpies (BDEs) of organic molecules play a fundamental role in determining chemical reactivity and selectivity. However, BDE computations at sufficiently high levels of quantum mechanical theory require substantial computing resources. In this paper, we develop a machine learning model capable of accurately predicting BDEs for organic molecules in a fraction of a second. We perform automated density functional theory (DFT) calculations at the M06-2X/def2-TZVP level of theory for 42,577 small organic molecules, resulting in 290,664 BDEs. A graph neural network trained on a subset of these results achieves a mean absolute error of 0.58 kcal mol-1 (vs DFT) for BDEs of unseen molecules. We further demonstrate the model on two applications: first, we rapidly and accurately predict major sites of hydrogen abstraction in the metabolism of drug-like molecules, and second, we determine the dominant molecular fragmentation pathways during soot formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗