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At least 1,063 records · Page 59

Hybrid combustion modeling approach for turbulent jet ignition in natural-gas pre-chamber spark-ignition engines at high EGR

Here, this study presented a hybrid modeling approach for simulating turbulent jet ignition and combustion processes in a natural-gas pre-chamber spark-ignition engine operating under exhaust gas recirculation (EGR) diluted conditions. In-depth analyses of experimental data and simulation results from previous work [Chinnathambi et al., ICEF2021-67836; Kim et al., Fuel 409: 137815, 2026] revealed two key findings: (i) the magnitude of pressure difference between the pre-chamber and main chamber ($∆P_{PC-MC}$) was positively correlated with the combustion duration from the moment of $∆P_{PC-MC}=0$ to the point of 5% mass fraction burned, with larger $∆P_{PC-MC}$ associated with longer duration; and (ii) the turbulent combustion regime in the main chamber transitioned from the broken reaction zone to the corrugated flamelet regime, with the Karlovitz number exceeding 100 immediately after turbulent hot jets were ejected from nozzles, coinciding with observed local extinction events. To accurately simulate the entire combustion process, a hybrid approach was developed under Reynolds-Averaged Navier Stokes framework, combining the G-equation model for pre-chamber combustion with the multi-zone well-stirred reactor approach and a turbulence-chemistry interaction (TCI) submodel for main chamber combustion. The TCI submodel accounted for the attenuation of reaction rates due to turbulent strain and modeled local extinction by suppressing reaction rates under certain flow and flame conditions. When applied to three EGR rate conditions toward the dilution limit, the hybrid modeling approach accurately reproduced experimental data in terms of cylinder pressure, apparent heat release rate, and the observed positive correlation, including the delayed onset of main chamber combustion—a feature not captured by existing combustion models.

computational fluid dynamics simulation↗

Unusual Role of Point Defects in Perovskite Nickelate Electrocatalysts

Low-cost transition-metal oxide is regarded as a promising electrocatalyst family for an oxygen evolution reaction (OER). The classic design principle for an oxide electrocatalyst believes that point defect engineering, such as oxygen vacancies (VO .. ) or heteroatom doping, offers the opportunities to manipulate the electronic structure of material toward optimal OER activity. Oppositely, in this work, we discover a counterintuitive phenomenon that both VO .. and an aliovalent dopant (i.e., proton (H + )) in perovskite nickelate (i.e., NdNiO 3 (NNO)) have a considerably detrimental effect on intrinsic OER performance. Detailed characterizations unveil that the introduction of these point defects leads to a decrease in the oxidative state of Ni and weakens Ni-O orbital hybridization, which triggers the local electron-electron correlation and a more insulating state. Evidenced by first-principles calculation using the density functional theory (DFT) method, the OER on nickelate electrocatalysts follows the lattice oxygen mechanism (LOM). The incorporation of point defect increases the energy barrier of transformation from OO*(V O ) to OH*(V O ) intermediates, which is regarded as the rate-determining step (RDS). Furthermore, this work offers a new and significant perspective of the role that lattice defects play in the OER process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improvements to a class of hybrid methods for radiation transport: Nyström reconstruction and defect correction methods

In this study, two modifications are introduced for improving the accuracy, versatility, and robustness of a class of hybrid methods for radiation transport. In general, such methods are constructed by splitting the radiative flux into collided and uncollided components to which low- and high-resolution angular approximations are applied, respectively. In this work we focus on discrete ordinates discretizations of high and low order. The first modification we introduce changes the way in which the collided component is mapped into the uncollided component at the end of each time step in a simulation. The new mapping is a Nyström-type reconstruction that is applicable to arbitrary discrete ordinates quadratures, is guaranteed to preserve positivity of the solution provided that all ordinate weights are positive, is significantly more accurate than previous methods, and can be readily extended to other discretizations such as moment methods, finite element methods, and diffusion approximations. The second modification leverages integral deferred correction (IDC) to iteratively correct for the splitting error introduced by the inconsistency in angular discretization between the collided and uncollided components, in addition to improving the accuracy of the low-order temporal error that is treated by traditional IDC methods. Numerical tests in one- and two-dimensional geometries are used to demonstrate the increased accuracy and efficiency of the proposed modifications. It is found that the two techniques combined yield methods with solution accuracy and memory requirements comparable to that of monolithic discrete ordinates methods while reducing runtime by as much as a factor of between two and ten, depending on the problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Development of sterically hindered siloxide-functionalized polyoxotungstates for the complexation of 5d-metals

In this study, we extend the family of organosilyl-functionalized trivacant Keggin polyoxotungstates, [PW 9 O 34 (RSiOH) 3 ] 3− (R = n Pr, i Pr, t Bu), through the introduction of bulky aryl and aliphatic silanol substituents, namely phenyl, cyclohexyl and biphenyl. This work was performed in order to study the impact of these large functional groups on the accessibility of the well-defined tridentate coordination site. Coordination of hafnium to these type II hybrid polyoxotungstates was conducted in order to study the ability of the bulkier ligand pockets to support larger cations in comparison to those previously reported (e.g. Ti 4+ , V 3+ , V 5+ , Ge 4+ ). Increased steric hindrance around the coordination site from the biphenyl groups resulted in much longer reaction times for the complexation reaction compared to the other functional groups used, but the impact of our design toward stabilizing reactive species proved limited, as all complexes easily undergo hydrolysis of the Hf-O t Bu bond in the presence of water. As a result, electrochemical investigations of the ligands and hafnium complexes reveal that the redox events centered on the polyoxotungstate core can be tuned by varying the substituents on the silyl fragment, and exhibit a cathodic shift after coordination of the redox inactive tetravalent cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Trivial to nontrivial topology transition in rare-earth pnictides with epitaxial strain

The combination of magnetotransport and topological properties has brought great attention to rare-earth monopnictides semimetals. For some of them, like LaSb, it is unclear whether they show nontrivial topology or not based on density functional theory calculations and angular resolved photoemission spectroscopy measurements. Here we use hybrid density functional theory to demonstrate that LaSb is in fact a trivial topological semimetal, in agreement with experiments, but on the verge of a transition to a topological phase. In this work, we show that under compressive epitaxial strain, the La $\textit{d}$ band crosses the Sb $\textit{p}$ band near the $\textit{Z}$ point in the Brillouin zone, stabilizing a topologically nontrivial phase, opening unique opportunities to probe the inter-relation between magnetotransport properties and the effects of band topology by examining epitaxially strained and unstrained thin films of the same material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantifying the Entropy and Enthalpy of Insertion Materials for Battery Applications Via the Multi-Species, Multi-Reaction Model

The entropy coefficient of a battery cell is the property that governs the amount of reversible heat that is generated during operation. In this work, we propose an extension of the Multi-Species, Multi-Reaction (MSMR) model to capture the entropy coefficient of a large format lithium-ion battery cell. We utilize the hybridized time-frequency domain analysis (HTFDA) method using a multi-functional calorimeter to probe the entropy coefficient of a large format pouch type lithium-ion battery with a NMC 811 cathode and a graphite anode. The measured entropy coefficient profile of the battery cell is deconvoluted into an entropy coefficient for each active material, which is then estimated using an extension of the MSMR model. Finally, we extend the entropy of a material to individual entropy for each gallery as treated by the model.

Electrochemistry↗

Industrial Deployment of Computer Aided Manufacturing Software for Hybrid Advanced Manufacturing

GibbsCAM, 3D Systems’ software product, is a full-featured CAM system that provides powerful CNC programming, capabilities, and solutions, delivering high quality parts without sacrificing ease of use. Oak Ridge National Laboratory (ORNL) collaborated with GibbsCAM to evaluate their toolpath generating software being developed for both blown powder and hybrid CNC/additive manufacturing machinery. The current approach in toolpath solutions for additive manufacturing is to utilize subtractive toolpaths created by existing CAM software and reversing it for additive manufacturing applications. GibbsCAM is working to develop a full solution to mitigate the challenges that arise with this approach and deploy a fully customized solution for producing quality, reliable components for a range of different DED systems. When successful, this will be an automated solution deployed through a future release of GibbsCAM software.

97 MATHEMATICS AND COMPUTING↗

Technology for Electrically Enhanced Thermochemical Hydrogen (TEETH)

This is the Final Technical Report for the TEETH project. The TEETH concept couples high-temperature solar-thermochemical water splitting (TCWS) with electrochemical H 2 pumping through a proton conducting membrane (PCM) and capitalizes on the benefits of the individual technologies to synergistically providing new benefits. That is, TEETH is a coupled thermochemical/electrochemical process to produce H 2 from steam using solar energy. This approach is thermodynamically equivalent to other hybrid electrolytic processes but is unique in that the equilibrium of the reaction is driven forward by close coupling an electrically driven proton-conducting-membrane to the H 2 -producing reoxidation step. The process uniquely provides and benefits from the necessary H 2 /steam separation and, also unlike other hybrid processes, benefits thermodynamically from the use of readily generated high pressure steam. The concept also satisfies the objectives of previous concepts: 1) decreasing the reduction enthalpy (the reduction temperature), of the working metal-oxide (MO); 2) eliminating the need for a windowed receiver; and 3) widening the scope of material candidates, while also obviating the need for electrical connections to the working MO and avoiding the use of aqueous electrolytes and hydrated redox species (there is no liquid phase), without increasing mechanical complexity.

08 HYDROGEN↗

A new interface element for connecting independently modeled substructures

A new interface element based on the hybrid variational formulation is presented and demonstrated. The element provides a means of connecting independently modeled substructures whose nodes along the common boundary need not be coincident. The interface element extends previous work to include connecting an arbitrary number of substructures, the use of closed and generally curved interfaces, and the use of multiple, possibly nested, interfaces. Several applications of the element are presented and aspects of the implementation are discussed.

Ransom, Jonathan B.↗

Acoustic instability driven by cosmic-ray streaming

We study the linear stability of compressional waves in a medium through which cosmic rays stream at the Alfven speed due to strong coupling with Alfven waves. Acoustic waves can be driven unstable by the cosmic-ray drift, provided that the streaming speed is sufficiently large compared to the thermal sound speed. Two effects can cause instability: (1) the heating of the thermal gas due to the damping of Alfven waves driven unstable by cosmic-ray streaming; and (2) phase shifts in the cosmic-ray pressure perturbation caused by the combination of cosmic-ray streaming and diffusion. The instability does not depend on the magnitude of the background cosmic-ray pressure gradient, and occurs whether or not cosmic-ray diffusion is important relative to streaming. When the cosmic-ray pressure is small compared to the gas pressure, or cosmic-ray diffusion is strong, the instability manifests itself as a weak overstability of slow magnetosonic waves. Larger cosmic-ray pressure gives rise to new hybrid modes, which can be strongly unstable in the limits of both weak and strong cosmic-ray diffusion and in the presence of thermal conduction. Parts of our analysis parallel earlier work by McKenzie & Webb (which were brought to our attention after this paper was accepted for publication), but our treatment of diffusive effects, thermal conduction, and nonlinearities represent significant extensions. Although the linear growth rate of instability is independent of the background cosmic-ray pressure gradient, the onset of nonlinear eff ects does depend on absolute value of DEL (vector differential operator) P(sub c). At the onset of nonlinearity the fractional amplitude of cosmic-ray pressure perturbations is delta P(sub C)/P(sub C) approximately (kL) (exp -1) much less than 1, where k is the wavenumber and L is the pressure scale height of the unperturbed cosmic rays. We speculate that the instability may lead to a mode of cosmic-ray transport in which plateaus of uniform cosmic-ray pressure are separated by either laminar or turbulent jumps in which the thermal gas is subject to intense heating.

Begelman, Mitchell C.↗

NASA’s Space Launch System: Progress Toward Launch

The Space Launch System (SLS), NASA’s cornerstone launch capability for a new generation of deep space exploration, has begun assembly at Kennedy Space Center (KSC) in preparation for launch in 2021. SLS will provide an unparalleled launch capability for human and robotic deep space exploration missions. Its proven propulsion system, upgrade path to more powerful vehicles, and high-volume payload fairings make it the foundation for ambitious and demanding as part of the Artemis program. Artemis is NASA’s 21st-century plan to put boots on the Moon and to perform sustainable, long-term science in deep space, with eyes toward sending explorers to Mars. The initial SLS vehicle to fly, Block 1 in the crew configuration – with the new Orion spacecraft – is scheduled to lift off from revitalized launch facilities at KSC in 2021 for an uncrewed test flight known as Artemis I. Manufacturing is complete on the vehicle and all elements have been delivered to the Exploration Ground Systems (EGS) Program, except the core stage. The program’s all-new development, the core stage is currently in the midst of a “Green Run” test campaign at Stennis Space Center (SSC). Eight progressively more challenging tests in the Green Run series will culminate in a hot-fire of four flight-proven liquid hydrogen/liquid oxygen (LH2/LOX) RS25 engines. Following the Green Run hotfiring, the core stage will ship to KSC. Already at KSC, aft sections of the fivesegment solid rocket boosters are being assembled. Previously delivered elements, including the upper stage, are undergoing final checkouts in preparation for stacking. An exciting 2021 will include such milestones as stacking SLS and Orion in KSC’s Vehicle Assembly Building (VAB), modal testing, roll out to Launch Pad 39B, Wet Dress Rehearsal (WDR), and launch. Teams across the country are preparing for launch by finalizing procedures, defining launch constraints and flight rules, training console operators, performing simulations, and more. With the SLS Block 1 vehicle for Artemis I nearing integration and launch, the second Block 1 vehicle in the crew configuration, which will carry astronauts on an Artemis II hybrid lunar flyby mission, has several elements manufactured. In fact, the solid rocket motor segments and RS-25 engines are complete. Those program elements are processing hardware for the third flight and working toward manufacturing the second SLS variant to fly, Block 1B, which will onramp a powerful new upper stage, the Exploration Upper Stage (EUS).

John Honeycutt↗

Murine Host-gut Microbiota Interactions are Modulated During Spaceflight

The rodent habitat on the International Space Station has provided critical insight into the impact of spaceflight on mammalian physiology. These effects include dysfunction of carbohydrate, steroid and lipid metabolism, and immune response, as well as induction of symptoms characteristic of liver disease, insulin resistance, osteopenia and myopathy, which are anticipated to intensify over long-duration spaceflight. Although these physiological responses can involve the microbiome, the host-microorganism interactions during spaceflight are still largely unknown. NASA GeneLab curates a wide range of space research data and the current work harnesses GeneLab multi’omic data from recent Rodent Research studies to explore changes to gut microbiota during spaceflight and their associations with host physiology when compared to ground controls. Using a hybrid analysis of DNA barcoding and whole genome shotgun data, an array of bacteria, fungi and nematodes could be identified at species level, and significant differences in relative abundances associated with spaceflight. Functional prediction based on differential abundance of species and metagenome gene inventories as well as metatranscriptomic gene expression at the host-gut microbiome interface implicate microbiota interactions could contribute to spaceflight pathology. Harnessing carefully curated publicly available data, such as from Genelab, to generate multi‘omic space science discoveries can help decipher the complex host-microbiome interactions that influence both health on Earth and the feasibility of long-duration spaceflight.

Microbiome↗

Investigating Net-Zero Carbon Microgrids for DOE’s National Laboratory Facilities: A Case Study for Idaho National Laboratory

The concept of net-zero carbon microgrids (NZMs) has received significant interest in recent years considering its promises to provide both energy resilience and carbon reduction. This paper investigates the practical constraints of NZM deployment in a government facility, exploring various cases revolving around the objectives of cost, emission, and energy resilience. The technoeconomic results for one of the Idaho National Laboratory (INL) facilities are discussed to identify a practical and economic approach to achieve the net-zero target considering both present and future scenarios. The study shows the carbon reduction, resilience, and economic success of net-zero initiatives are tied directly to the energy portfolio of its electricity provider. The NZMs typically required a hybrid mix of renewable generation and storage assets to maximize onsite clean generation and to provide reliable power during grid outages. Besides supporting the ongoing net-zero effort at INL, this work also provides a framework that can be directly used in other facilities aspiring to become a net zero in the future.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

High energy density electrolytic capacitor

Recently a new type of electrolytic capacitor was developed. This capacitor, the Evans Hybrid, combines an electrolytic capacitor anode with an electrochemical capacitors cathode. The resulting capacitor has four times the energy density of other electrolytic capacitors, with comparable electrical performance. The prototype, a 480 micro F, 200 V device, had an energy density exceeding 4 J/cc. Now, a 680 micro F, 50 V, MIL-style all tantalum device has been constructed and is undergoing qualification testing. Pending a favorable outcome, work will begin on other ratings. Potential for commercially significant development exists in applying this technology to aluminum-based electrolytic capacitors. It is possible to at least double the energy density of aluminum electrolytics, while using existing manufacturing methods, and without adding material expense. Data presented include electrical characteristics and performance measurements of the 200 V and 50 V Hybrid capacitors and results of ongolng qualification status of the MJL-style tantalum.

Evans, David A.↗

The development of an unconventional food regeneration process: Quantifying the nutritional components of a model methylotrophic yeast

A hybrid chemical/biological approach to unconventional food regeneration is discussed. Carbon dioxide and water, the major wastes of human metabolism would be converted to methanol by one of several physiochemical processes available (thermal, photocatalytic, etc.). Methanol is then used to supply carbon and energy for the culture of microorganisms which in turn produce biological useful basic food stuffs for human nutrition. Our work has focused on increasing the carbohydrate levels of a candidate methylotrophic yeast to more nearly coincide with human nutritional requirements. Yeasts were chosen due to their high carbohydrate levels compared to bacteria and their present familiarity in the human diet. The initial candidate yeast studied was a thermotolerant strain of Hansenula polymor pha, DL-1. The quantitative results that permit an evaluation of the overall efficiency in hybrid chemical/biological food production schemes are discussed. A preliminary evaluation of the overall efficiency of such schemes is also discussed.

Petersen, G. R.↗

Probing the Sustainable Reduction of CO 2 , N 2 and NO 3 to Fuels and Chemicals using Non-Traditional Porphyrinoid Catalysts

For the last several decades, numerous strategies have been proposed to be able to interconvert electricity and commodity fuels for transportation and other applications. Even as solar and wind energy become more widely available, these renewable energy sources are not always available where the population is most dense or during peak times of energy demand. One plausible solution to the issue of electricity storage and transport is to use electricity to drive the formation of high-energy compounds and chemical fuels. As a result, the electrochemical conversion of CO 2 into chemical fuels has received major attention as a multi-pronged approach for electricity coversion, storage, and transport. Similar strategies are also attractive for conversion of N 2 and NO x into value added compounds such as ammonia. Metalloporphyrin and metallocorrole complexes are comprised of aromatic tetrapyrrole scaffolds and have been extensively studied as homogeneous catalysts for critical catalytic processes like the electrochemical CO 2 reduction reaction (eCO 2 RR) to generate CO as feedstock for the Fischer–Tropsch process to generate a variety of hydrocarbons as chemical fuels. Despite their significance and impact, efficiently driving such catalytic reduction processes is challenging for multiple reasons. Such processes require multiple-electron transfer events, as opposed to single-electron redox chemistry that forms high-energy singly-reduced intermediates. In addition, these electron transfer events must be coupled to proton-transfer steps and avoid application of high overpotentials where proton (H + ) reduction to generate H 2 (as well as other side-reactions) can lower the selectivity and energy efficiency of the eCO 2 RR process. Certain Fe(III) aromatic tetrapyrroles (e.g., porphyrins and corroles) have been reported to overcome these challenges, but are often difficult to synthesize and modify, and have a tendency to support single-electron redox chemistry at the metal as opposed to multielectron redox involving the ligand and metal in concert. Other families of tetrapyrroles in which all four meso-carbons are reduced (i.e., sp 3 -hybridized) are also known in the literature. These non-aromatic tetrapyrroles are known as porphyrinogens and support multi-electron redox chemistry which has been elaborated by several groups, prompting researchers to consider whether these scaffolds may improve the kinetics and efficiencies of multi-electron steps attendant to activation of thermodynamically stable small-molecule substrates such as CO 2 , N 2 , NO 3 − , and NO 2 − . Although porphyrinogens support multi-electron redox properties, the four sp 3 -hybridized meso-carbons inherent to the tetrapyrrole core completely disrupt π-conjugation between pyrrolic units, which compromises the photochemical properties of porphyrinogens in comparison to that of traditional porphyrinoids. Moreover, the highly reducing nature of porphyrinogens predisposes these platforms to extreme air and water sensitivity. Accordingly, such metalated porphyrinogens are often pyrophoric and/or incompatible with many common organic solvents (CH 2 Cl 2 , CHCl 3 , CH 3 CN, EtOAc, etc.). Hence, reports of efficient small-molecule activation or catalysis supported by porphyrinogens have been limited. To overcome the instability of porphyrinogens while retaining the scaffold’s attractive multi-electron redox properties, we have directed attention to establishing less-well studied groups of non-aromatic tetrapyrroles (i.e., phlorins, biladienes, and isocorroles). These non-traditional tetrapyrroles each contain just a single sp 3 -hybridized meso-carbon, which ablates the platforms aromaticity but still provides an extended π-framework. In addition to developing innovative platforms that may be used to sustainably generate value-added chemicals, fuels, and ammonia via either photo- or electrocatalytic approaches our work also has significantly broadened our understanding of how to prepare and modulate the properties of non-aromatic tetrapyrroles for other applications. Our efforts entailed a synergistic partnership and active collaborations with Drs. David C. Grills and Mehmed Z. Ertem (both of Brookhaven National Lab) to better characterize isocorroles (and related non-aromatic tetrapyrroles) using a variety of advanced spectroscopic and theoretical methods. Our combined efforts have shown that the combination of properties that isocorroles (and related tetrapyrroles) provide results in good chemical stability paired with unique redox and photochemical characteristics that are not typically supported by simple and/or unadorned aromatic tetrapyrroles. Beside redox chemistry, the photochemistry of isocorroles and other non-aromatic tetrapyrroles containing one sp 3 -hybridized meso-carbon is also appealing due to their absorption in the long-visible to near-IR regions, which are essential for photocatalysis and related applications that benefit from direct excitation at these wavelengths. The results reported vastly improve our understanding of non-aromatic tetrapyrrole synthesis, properties and utility for activation of small molecule substrates such as O 2 and CO 2 in the presence of weak cationic organic acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental investigation of a solid rocket combustion simulator

The response of solid rocket motor materials to high-temperature corrosive gases is usually accomplished by testing the materials in a subscale solid rocket motor. While this imposes the proper thermal and chemical environment, a solid rocket motor does not provide practical features that would enhance systematic evaluations such as: the ability to throttle for margin testing, on/off capability, low test cost, and a low-hazards test article. Solid Rocket Combustion Simulators (SRCS) are being evaluated by NASA to test solid rocket nozzle materials and incorporate these essential practical features into the testing of rocket materials. The SRCS is designed to generate the thermochemical environment of a solid rocket. It uses hybrid rocket motor technology in which gaseous oxygen (Gox) is injected into a chamber containing a solid fuel grain. Specific chemicals are injected in the aft mixing chamber so that the gases entering the test section match the temperature and a non-dimensional erosion factor B' to insure similarity with a solid motor. Because the oxygen flow can be controlled, this approach allows margin testing, the ability to throttle, and an on/off capability. The fuel grains are inert which makes the test article very safe to handle. The objective of this work was to establish the baseline operating characteristics of a Labscale Solid Rocket Combustion Simulator (LSRCS). This included establishing the baseline burning rates of plexiglass fuels and the evaluation of a combustion instability for hydroxy-terminated polybutadyene (HTPB) propellants. The scope of the project included: (1) activation of MSFC Labscale Hybrid Combustion Simulator; (2) testing of plexiglass fuel at Gox ranges from 0.025 to 0.200 lb/s; (3) burning HTPB fuels at a Gox rate of 0.200 lb/s using four different mixing chamber configurations; and (4) evaluating the fuel regression and chamber pressure responses of each firing.

Frederick, Robert A., Jr.↗