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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Numerical and experimental investigation of the flame kernel growth in a methane/air mixture near the lean flammability limit

Lean combustion has the potential to improve the thermal efficiency of spark-ignition engines, but it faces the significant challenge of increased cycle-to-cycle variation due to low mixture reactivity and unstable flame dynamics. Computational fluid dynamics (CFD) employing predictive models can guide engine design and optimize operating strategies for lean combustion. However, ignition and combustion models have rarely been validated at fuel-lean conditions, and a fundamental understanding of the early flame kernel growth process is also lacking for a successful sub-model development. Here, the present study develops a numerical simulation framework used to investigate early flame kernel growth in methane/air mixtures. A nanosecond-pulsed discharge (NPD) approach is employed to effectively decouple the flame kernel growth from the electrical discharge due to their difference in timescales, and equivalence ratios near the experimentally measured lean flammability limit (LFL) are selected to focus on challenging mixture conditions. Three numerical investigations, such as the choice of turbulence modeling, grid size, and grid control strategies, are examined to match both LFL and flame kernel structure measured from experiments. It is demonstrated that a quasi-direct numerical simulation (QDNS) with a fixed grid embedding of 10 μm can predict the LFL as φ CFD =0.61 and match the displacement speed of the kernel’s boundary marked in schlieren images. To predict the LFL and flame kernel shape, a fine grid (Δ≤12.5 μm) is needed to capture the consumption of formaldehyde (CH 2 O) in kernel’s reaction branches attached to the anode, and adaptive mesh refinement is replaced with the fixed embedding due to loss of simulation accuracy. Also, it is found that a large-eddy simulation (LES) using the Dynamic Structure model is not suitable for the NPD-induced flame kernel simulation because artificial sub-grid turbulent kinetic energy induced by shock dynamics alters the flow velocity calculation, resulting in divergence of LES from QDNS. Lastly, the simulation well matches the experimental data for the flame kernel evolution in three mixture conditions (φ = 0.7, 0.61, 0.55), showing toroidal flame kernel expansion and flame kernel growth/extinction.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Enabling Stable and Salt-Free Formic Acid Production via Reactive Interface Optimization in Forward-Bias Bipolar-Membrane CO2 Electrolyzers

Electrochemical conversion of CO2 to liquid products is limited by parasitic reactions that consume products and destabilize operation. Here, we show that salt-free formic acid synthesis in a forward-bias bipolar-membrane CO2 electrolyzer is governed by a coupled reaction-transport instability driven by parasitic anode formic acid oxidation. Operando mass spectrometry reveals that this process proceeds through CO-mediated poisoning, identifying catalyst tolerance to CO as a key descriptor of anode selectivity. Among the catalysts examined, PtRu/C preferentially promotes hydrogen oxidation over formic acid oxidation. Coupling this catalyst with transport-interface engineering improves product removal, enhances Faradaic and energy efficiency, and enables stable operation at 200 mA/cm2 for 190 h with a voltage decay of 0.64 mV/h. Techno-economic analysis indicates an 18% reduction in minimum selling price and highlights product concentration as the dominant cost lever. These results establish a general framework for suppressing product oxidation in liquid-product electrolyzers.

Hu, Leiming↗
DOE OSTI2021

Expanding the Knock/Emissions/Misfire Limits for the Realization of Ultra-Low Emissions, High Efficiency Heavy Duty Natural Gas Engines

The Vehicle Technologies Office funds early-stage, high-risk research to develop technology upon which industry can implement innovative transportation energy technologies that increase efficiency, decrease cost, and expand use of domestic energy sources, such as natural gas (NG). To improve the viability of medium and heavy-duty vehicles the natural gas engine efficiency must be closer to that of diesel. This work addresses fundamental limitations to achieve diesel-like efficiencies in heavy duty on-road natural gas engines. The primary goal of this research is to achieve diesel-like efficiencies in heavy duty on-road NG engines, focusing on the Cummins 15 liter engine platform (baseline diesel efficiency of 44% at peak torque). That goal has been achieved, though more work is needed to facilitate practical implementation of the developed technologies.

03 NATURAL GAS↗
DOE OSTI2022

HyMARC Seedling: Optimized Hydrogen Adsorbents via Machine Learning and Crystal Engineering

This final report is presented in two parts: In Part 1, the H 2 capacities of a diverse set of 918,734 metal-organic frameworks (MOFs) sourced from 19 databases is predicted via machine learning (ML). Using only 7 structural features as input, ML identifies 8,282 MOFs with the potential to exceed the capacities of state-of-the-art materials. The identified MOFs are predominantly hypothetical compounds having low densities (<0.31 g/cm3) in combination with high surface areas (>5,300 m2/g), void fractions ($0.90), and pore volumes (>3.3 cm3/g). The relative importance of the input features are characterized, and dependencies on the ML algorithm and training set size are quantified. The most important features for predicting H 2 uptake are pore volume (for gravimetric capacity) and void fraction (for volumetric capacity). The ML models are available on the web, allowing for rapid and accurate predictions of the hydrogen capacities of MOFs from limited structural data; the simplest models require only a single crystallographic feature. In part 2, ways to improve the poor powder packing density of MOFs is discussed. More specifically, a strategy that improves packing efficiency and volumetric hydrogen gas storage density dramatically through engineered morphologies and controlled-crystal size distributions is presented that holds promise for maximizing storage capacity for a given MOF. The packing density improvement, demonstrated for the benchmark sorbent MOF-5, leads to a significant enhancement of volumetric hydrogen storage performance relative to commercial MOF-5. System model projections demonstrate that engineering of crystal morphology/size or use of a bimodal distribution of cubic crystal sizes in tandem with system optimization can surpass the 25 g/L volumetric capacity of a typical 700 bar compressed storage system and exceed the DOE targets 2020 volumetric capacity (30 g/L). Finally, a critical link between improved powder packing density and reduced damage upon compaction is revealed leading to sorbents with both high surface area and high density.

08 HYDROGEN↗
DOE OSTI2021

A hierarchical gray-box dynamic modeling methodology for direct-expansion cooling systems to support control stability analysis; Méthodologie de modélisation dynamique hiérarchique de type boîte grise pour les systèmes de refroidissement à détente directe afin de soutenir l'analyse de stabilité de la commande

In this paper, a gray-box dynamic modeling approach for direct-expansion cooling systems is presented. The overall approach incorporates a multi-stage training procedure that consists of 1) identification of component sub-models from quasi-steady-state performance data, 2) system model integration with estimation of refrigerant charge and 3) fine tuning of thermal capacitances of the evaporator and condenser to capture the system dynamic responses. Compared to traditional physics-based models, the proposed modeling approach has advantages including reduced engineering efforts in the model development phase, improved computational efficiency and enhanced prediction accuracy. The modeling method was validated using a 3-ton variable-speed heat pump and proved to be capable of accurately predicting the system transient behaviors over a wide range of operating conditions. The established dynamic model was then applied for control stability analysis, with a specific goal of determining a proper control execution time step. The case study results showed that the stable control execution time step could change significantly, from 3 sec to 19 sec, as the operating conditions and control settings vary, and a proper selection of the execution time step is critical to ensure stable and reliable operations.

42 ENGINEERING↗
DOE OSTI2023

Increased activity of core photorespiratory enzymes and CO 2 transfer conductances are associated with higher and more optimal photosynthetic rates under elevated temperatures in the extremophile Rhazya stricta

Increase photorespiration and optimising intrinsic water use efficiency are unique challenges to photosynthetic carbon fixation at elevated temperatures. To determine how plants can adapt to facilitate high rates of photorespiration at elevated temperatures while also maintaining water-use efficiency, we performed in-depth gas exchange and biochemical assays of the C 3 extremophile, Rhazya stricta. These results demonstrate that R. stricta supports higher rates of photorespiration under elevated temperatures and that these higher rates of photorespiration correlate with increased activity of key photorespiratory enzymes; phosphoglycolate phosphatase and catalase. The increased photorespiratory enzyme activities may increase the overall capacity of photorespiration by reducing enzymatic bottlenecks and allowing minimal inhibitor accumulation under high photorespiratory rates. Additionally, we found the CO 2 transfer conductances (stomatal and mesophyll) are re-allocated to increase the water-use efficiency in R. stricta but not necessarily the photosynthetic response to temperature. These results suggest important adaptive strategies in R. stricta that maintain photosynthetic rates under elevated temperatures with optimal water loss. The strategies found in R. stricta may inform breeding and engineering efforts in other C 3 species to improve photosynthetic efficiency at high temperatures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Process intensification education contributes to sustainable development goals. Part 1

In 2015 all the United Nations (UN) member states adopted 17 sustainable development goals (UN-SDG) as part of the 2030 Agenda, which is a 15-year plan to meet ambitious targets to eradicate poverty, protect the environment, and improve the quality of life around the world. Although the global community has progressed, the pace of implementation must accelerate to reach the UN-SDG time-line. For this to happen, professionals, institutions, companies, governments and the general public must become cognizant of the challenges that our world faces and the potential technological solutions at hand, including those provided by chemical engineering. Process intensification (PI) is a recent engineering approach with demonstrated potential to significantly improve process efficiency and safety while reducing cost. It offers opportunities for attaining the UN-SDG goals in a cost-effective and timely manner. However, the pedagogical tools to educate undergraduate, graduate students, and professionals active in the field of PI lack clarity and focus. This paper sets out the state-of-the-art, main discussion points and guidelines for enhanced PI teaching, deliberated by experts in PI with either an academic or industrial background, as well as representatives from government and specialists in pedagogy gathered at the Lorentz Center (Leiden, The Netherlands) in June 2019 with the aim of uniting the efforts on education in PI and produce guidelines. In this Part 1, we discuss the societal and industrial needs for an educational strategy in the framework of PI. The terminology and background information on PI, as it relates to educational implementation in industry and academia, are provided as a preamble to Part 2, which presents practical examples that will help educating on Process Intensification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Development of High-Fidelity and Efficient Modeling Capabilities for Enabling Co-Optimization of Fuels and Multi-Mode Engines

The objective of this closely coordinated research project is to develop improved physical sub-models and innovative numerical algorithms to enable accurate and efficient predictions of multi-mode combustion to support EERE’s Co-Optima program. To this end, a research pro-gram is proposed that seeks • to develop accurate submodels for predicting multi-mode combustion regimes, wall-heat transfer, non-equilibrium plasma ignition, and combustion-mode transition, • to develop dynamic load-rebalancing algorithms and efficient semi-implicit time-integration schemes for enabling exascale computing, • to validate the computational submodels against experiments and direct numerical simulation (DNS) data in conjunction with sensitivity analysis, and • to support the direct transition of the resulting sub-models into other engine-simulation tools through the development of self-contained modules. All sub-models will be integrated into the open-source exascale engine-simulation platform Nek5000.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

FWP FEAA149: “Next Generation Environmental Barrier Coatings”

Environmental barrier coatings (EBCs) are required coatings for utilization of SiC/SiC ceramic matrix composite (CMC) components in gas turbines, where the EBC represents the life-limiting factor for such components. EBC/CMC systems have shown success in aero-engine applications with increased turbine inlet temperatures and improved efficiencies, which are achieved through higher temperature stability, lower density, and decreased reliance on cooling air compared to traditional superalloys. While industrial gas turbines (IGTs) do not currently utilize SiC/SiC CMCs, the current shift towards low-carbon or carbon-free fuel sources for power generation could result in a need for EBC/CMC components with higher temperature capabilities. In this work, three tasks were outlined to improve understanding of EBC lifetimes to encourage use in IGTs with carbon-free fuel such as hydrogen: 1. Define the bond coating oxidation kinetics and EBC failure criteria, 2. Measure thermal expansion coefficients of each layered material, and 3. Perform advanced characterization and modeling to assess EBC lifetimes. Cyclic steam oxidation tests were conducted on various EBC/Si/SiC chemistries and EBC/SiC architectures to define substrate oxidation kinetics and EBC failure modes. An open-source code was developed to quantify the undulating thermally grown oxide thickness with thousands of measurements from specimen cross-section images. Bond coating oxidation kinetics were determined and used to develop a kinetic and thermodynamic model for predicting EBC lifetimes. High-temperature Raman spectroscopy was utilized for determining the SiO 2 thermally grown oxide phase transformation as the life-limiting feature for EBCs. Model efforts supported the claim that the SiO 2 phase transformation causes elevated stress during thermal cycling with associated cracking that decreases the adhesion strength of the EBC, eventually resulting in coating spallation. The finite element model subroutine will be made publicly available upon internal review. Further development of an EBC lifetime model for IGTs involves definition of a critical SiO 2 thickness for EBC spallation and must also consider both environmental (gas velocity, pressure, etc.) and specimen (EBC dopants, layer architectures, etc.) effects into predicted bond coating oxidation kinetics for long-lifetime components.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Biogas Biocatalysis

Biogas derived from anaerobic digestion of waste streams such as biorefinery wastewater, animal, agricultural, and municipal solid waste, offers a versatile renewable energy source. Total domestic methane potential from landfill material, animal manure, wastewater, and organic waste, combined with biogas generated from AD of lignocellulosic biomass, is estimated to offer >4 quadrillion Btu potential energy. This energy could displace nearly half of current domestic natural gas consumption in the electric power sector and all consumption in the transportation sector. However, despite this promise of this feedstock, its gaseous state prevents facile integration with extant transportation and industrial infrastructure. Microbial conversion of biogas to liquid fuel and chemical intermediates offers valorization potential. However, biogas biocatalysis is currently limited by poor substrate gas-to-liquid mass transfer, low conversion efficiencies, and incomplete biogas utilization. To this end, the Biogas Biocatalysis AOP aims to develop a carbon- and energy-efficient biogas bioconversion process via techno-economic-informed strain and fermentation engineering strategies. Efforts here will improve both process economics and sustainability via process-intensified, carbon-efficient biogas bioconversion to value-added platform molecules, enabling bolt-on deployment for valorization of biogas derived from standalone AD infrastructure.

BASIC BIOLOGICAL SCIENCES,BIOMASS FUELS↗
DOE OSTI2024

Development of an Optical Library for Coevaporated CdSe x Te 1– x

The conversion efficiency of CdTe solar cells may be improved by bandgap engineering, i.e., changing the bandgap value through the addition of Se in the absorber. The Se alloying enables a short-circuit current density improvement, as it leads to a bandgap energy value decrease. Furthermore, it has been associated with increased minority carrier lifetimes, assuring high open-circuit voltage values. An Se gradient profile control can further optimize the solar cell performance. Thus, an optical model baseline of the CdSe x Te 1–x (CST) compound was developed. Spectroscopic ellipsometry measurements were conducted to accurately extract the optical constants of ten CST layers deposited through coevaporation with x varying from 0 to 1. Using the measured dielectric function spectra from the discrete CST layers with varying x, and considering the composition-induced shift in the critical point energies, an energy-shift model was employed to develop the accurate optical library for the CST compound for any x value to provide data for future modeling and optimization. Furthermore, the library accuracy was validated through optical simulations of the quantum efficiency of a graded CST solar cell using the finite-difference time-domain method by replicating the Se profile in the absorber layer measured through secondary ion mass spectrometry.

14 SOLAR ENERGY↗
DOE OSTI2022

FOULING MITIGATION FOR LASER IGNITERS IN NATURAL GAS ENGINES

Due to several recent developments in lasers and optics, laser igniters can now be designed to be (i) compact so as to have the same footprint as a standard spark plug, (ii) have low power draw, usually less than 50 Watts, and (iii) have vibration and temperature resistance at levels typical of reciprocating engines. Primary advantages of these laser igniters remain (i) extension of lean or dilution limits for ignition of combustible mixtures, and (ii) improved ignition at higher pressures. Recently, tests performed in a 350 kW six-cylinder stationary natural gas reciprocating engine retrofitted with these igniters showed an extension of the operational envelope to yield efficiency improvements of the order of 2.6% points while being compliant with the mandated emission regulations. Even though laser igniters offer promise, fouling of the final optical element that introduces the laser into the combustion chamber is of concern. After performing a thorough literature search, a test plan was devised to evaluate various fouling mitigation strategies. The final approach that was used is a combination of three strategies and helped sustain an optical transmissivity exceeding 98% even after 1500 h of continuous engine operation at 2400 rpm. Based on the observed trend in transmissivity, it now appears that laser igniters can last up to 6000 h of continuous engine operation in a stationary engine running at 1800 rpm.

spark ignited engines, laser ignition, natural gas↗
DOE OSTI2022

Engineering of holocellulase in biomass-degrading fungi for sustainable biofuel production

Biofuels, such as bioethanol, are a clean and sustainable form of energy and have emerged as a viable alternative to fossil fuels. Plant biomass is an important raw material for the production of clean and renewable energy. The holocellulose contained in the composition of plants may be broken down into simple sugars, such as glucose, which are fermented by yeast to produce bioethanol. The conversion of glucose polymers into fermentable sugars is accomplished by enzymes known as holocellulases, which are produced by lignocellulolytic fungi. These enzymes act synergistically for the efficient degradation of cellulose polymers, and the fine and coordinated regulation of this process is performed by transcription factors (TFs). TFs are regulatory proteins that bind to the promoter region of their target genes (CAZymes, sugar transporters, signaling proteins, other TFs, etc.) to induce or repress their transcription. This review aims to understand the main regulatory mechanisms involved in plant biomass degradation by the most studied lignocellulolytic fungi Trichoderma sp., Aspergillus sp., Penicillium sp., and Neurospora crassa. In this context, the most studied TFs related to holocellulose degradation and genetic modification of TFs or promoters as a valuable tool to improve enzyme production for biotechnological purposes have been discussed. Furthermore, this review enables the expansion of knowledge on the regulation of the cellulolytic system of filamentous fungi and the application of this knowledge to the improvement of numerous bioproducts. Engineering TFs and promoters may yield more efficient strains that may be active in plant biomass hydrolysis. In this way, the technological processes for obtaining ethanol from lignocellulose may become more commercially viable.

09 BIOMASS FUELS↗
DOE OSTI2024

Genetic modification of the shikimate pathway to reduce lignin content in switchgrass ( Panicum virgatum L.) significantly impacts plant microbiomes

Switchgrass (Panicum virgatum L.) is considered a sustainable biofuel feedstock, given its fast-impact growth, low input requirements, and high biomass yields. Improvements in bioenergy conversion efficiency of switchgrass could be made by reducing its lignin content. Engineered switchgrass that expresses a bacterial 3-dehydroshikimate dehydratase (QsuB) has reduced lignin content and improved biomass saccharification due to the rerouting of the shikimate pathway towards the simple aromatic protocatechuate at the expense of lignin biosynthesis. However, the impacts of this QsuB trait on switchgrass microbiome structure and function remain unclear. To address this, wild-type and QsuB-engineered switchgrass were grown in switchgrass field soils, and samples were collected from inflorescences, leaves, roots, rhizospheres, and bulk soils for microbiome analysis. We investigated how QsuB expression influenced switchgrass-associated fungal and bacterial communities using high-throughput Illumina MiSeq amplicon sequencing of ITS and 16S rDNA. Compared to wild-type, QsuB-engineered switchgrass hosted different microbial communities in roots, rhizosphere, and leaves. Specifically, QsuB-engineered plants had a lower relative abundance of arbuscular mycorrhizal fungi (AMF). Additionally, QsuB-engineered plants had fewer Actinobacteriota in root and rhizosphere samples. These findings may indicate that changes in the plant metabolism impact both AMF and Actinobacteriota similarly or potential interactions between AMF and the bacterial community. This study enhances understanding of plant-microbiome interactions by providing baseline microbial data for developing beneficial bioengineering strategies and by assessing nontarget impacts of engineered plant traits on the plant microbiome.

09 BIOMASS FUELS↗
DOE OSTI2023

Development and evaluation of a skeletal mechanism for EHN additized gasoline mixtures in large Eddy simulations of HCCI combustion

Advanced Low Temperature Combustion modes, such as the Sandia proposed Additive-Mixing Fuel Injection (AMFI), can unlock significant potential to boost fuel conversion efficiency and ultimately improve the energy conversion of internal combustion engines. This is a novel improved combustion process that is enabled by supplying small (<5%) variable amounts of autoignition improver to the fuel to enhance the engine operation and control. Common, diesel-fuel ignition-quality enhancing additive, 2-ethylexyl nitrate (EHN), is doped into gasoline to enable Sandia LTGC + AMFI combustion. This manuscript focuses on the development of a reduced sub-mechanism for EHN chemical kinetics at engine relevant conditions that is implemented into a skeletal mechanism for chemical kinetic studies of gasoline surrogate fuels. The mechanism validation utilized zero-dimensional numerical simulations and comparison to shock tube ignition-delay data of pure and EHN-doped n-heptane. Additional validation is presented with Homogeneous Charge Compression-Ignition (HCCI) engine data of pure and EHN-doped research-grade E10 gasoline. Then, the mechanism was deployed in a 3-D computational fluid dynamics (CFD) using Large Eddy Simulations (LES) to model the HCCI engine experiments of 0.4% vol EHN additized E10 gasoline at several equivalence ratios. Simulations showed a very good performance of the mechanism, and the model accurately reproduced (a) the ignition point, (b) combustion phasing, (c) combustion duration, and (d) the peak of the heat release rates of the engine experiments. The results show that EHN promotes Low-Temperature Heat Release, ultimately driving the gasoline to autoignite at thermodynamic conditions where the fuel would not otherwise ignite. Overall, this work demonstrates a viable reduced chemical-kinetic mechanism for EHN and shows that it can be combined with a skeletal gasoline mechanism for CFD-LES analysis of well-mixed LTGC that matches well with experimental results. The CFD-LES analysis also shows the spatial distribution of EHN-fuel interactions that control the autoignition throughout the combustion chamber.

Guleria, Gaurav↗
DOE OSTI2023

The future of ship engines: Renewable fuels and enabling technologies for decarbonization

Shipping is one of the most efficient transportation modes for moving freight globally. International regulations concerning decarbonization and emission reduction goals drive rapid innovations to meet the 2030 and 2050 greenhouse gas reduction targets. The internal combustion engines used for marine vessels are among the most efficient energy conversion systems. Internal combustion engines dominate the propulsion system architectures for marine shipping, and current marine engines will continue to serve for several decades. However, to meet the aggressive goals of low-carbon-intensity shipping, there is an impetus for further efficiency improvement and achieving net zero greenhouse gas emissions. These factors drive the advancements in engine technologies, low-carbon fuels and fueling infrastructure, and emissions control systems. This editorial presents a perspective on the future of ship engines and the role of low-life cycle-carbon-fuels in decarbonizing the marine shipping sector. A selection of zero-carbon, net-zero carbon, and low-lifecycle-carbon-fuels are reviewed. This work focuses on the opportunities and challenges of displacing distillate fossil fuels for decarbonizing marine shipping. In conclusion, enabling technologies such as next-generation air handling, fuel injection systems, and advanced combustion modes are discussed in the context of their role in the future of low-CO 2 intensity shipping.

33 ADVANCED PROPULSION SYSTEMS↗