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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electrochemically driven carbon dioxide separation

This project explored the viability of a Ni(OH) 2 based hydroxide exchange membrane carbon capture (HEMCC) device for direct air capture. It is built off an H 2 fuel cell based HEMCC previously developed in the Yushan Yan group at University of Delaware. Taking the same membrane-based, electrochemically driven pH gradient concept, similar flux performance was able to be seen in the Ni(OH) 2 system as the H 2 system when using comparable current densities. The project produced two types of membrane electrode assemblies (MEA). The first was a traditional MEA with two electrodes and a membrane, the second was a flow-through membrane MEA. Consistent performance was achieved with the traditional MEA with an energy cost of 1.1 MWh∙ton -1 and flux of 82 kg∙m -2 ∙yr -1 . This was the most stable of the two designs. This project investigated strategies to improve performance with a flow-through membrane design. Two designs were made, one with a cast phase inversion membrane, and one with powdered membrane layer. The template phase inversion membrane achieved low pressure drop but had performance limitations due to a skin layer of membrane limiting CO 2 gas transport. The powdered membrane layer had better performance but higher pressure drop. Finally, using the powdered membrane, commercial battery materials were able to be used in order to achieve higher flux. This showed that the flow through membrane design does have the capability to overcome flux inefficiencies in the traditional MEA. Moreover, the process design of the system is proposed and given in this project. The process mass and energy balances were calculated for a reference plant of 1000 t/yr CO 2 capture, which contains several subsystems, e.g. air processing subsystem, electrical subsystem, and CO 2 purification and compression subsystem is designed and evaluated. Based on our calculation, When the power consumption for stack is 1 MWh t -1 CO 2 , Additional 382 kWh t -1 CO 2 will be consumed by other subsystem of the plant, i.e. The total power consumption of 1.38 MWh t -1 CO 2 , lower than the final milestone of 1.5 MWh t -1 CO 2 in this project.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Center for Integrated Simulation of Fusion Relevant RF Actuators

This project was part of the “Center for Integrated Simulation of Fusion Relevant RF Actuators” SciDAC-4 project, led by Dr. Paul Bonoli (MIT). Rather than use an acronym (CISFRRFA), the project will be referred to in this document as the “RF-SciDAC4”. The larger SciDAC-4 project goals were to: 1. Develop an integrated simulation of the antenna + sheath + scrape-off-layer + core plasma system which fully utilizes leadership class computing resources to move towards a quantitative predictive capability for the response to RF power. 2. Work closely with the SciDAC-4 Whole Device Modeling (WDM) community to make both our new code development efforts, as well as the established hierarchy of RF tools, available within their environment, and to utilize WDM technologies to implement the couplings below. 3. Validate this predictive capability on appropriately diagnosed experiments including dedicated RF test stands, linear devices, and existing tokamaks. 4. Use these tools to inform design of robust, impurity-mitigating RF heating and current drive sources for future fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

A New Shutdown Dose Rate Benchmark Problem for Representative Fusion Applications

Here, this work introduces a new benchmark problem for calculating shutdown dose rates (SDDRs) aimed at fusion reactor applications. The model is designed to represent a simplified version of a typical ITER port plug. The responses of interest include neutron flux, gamma flux, and gamma SDDR at 12 different locations scattered throughout the port. This article outlines the geometry specifications of the problem, provides material definitions for the components, specifies the required responses to be calculated, and presents the source definition information. The need for this benchmark arises from the limited availability of publicly accessible references, with only one benchmark representing the typical dimensions and materials found in fusion systems. This existing benchmark has been cited extensively, reflecting the demand within the scientific community to test both established and novel workflows for SDDR calculations. However, since its presentation at a conference in 2011, the results have become increasingly well known. Moreover, the absence of formal publication and peer review has led to the details of this benchmark being extracted from secondary sources, such as subsequent studies that reference it. As a result, analysts are left with significant flexibility in interpreting the key parameters, which can be adjusted to account for unknown systematic errors, ultimately reproducing the already well-known responses. This new benchmark serves as an updated version of that earlier work, with the aim of providing a more reliable description of the materials and their impurities, which is crucial for assessing activation and subsequent gamma emission. Additionally, it seeks to provide a geometry that more closely represents an ITER port plug. The improvements in the problem definition will lead to a more reproducible benchmark problem, while also presenting the radiation transport community with a completely new challenge. The results will be published in a future article to allow analysts adequate time to analyze this problem independently.

Benchmark↗
DOE OSTI2023

Investigation of thermal hydraulic behavior of the High Temperature Test Facility's lower plenum via large eddy simulation

A high-fidelity computational fluid dynamics (CFD) analysis was performed using the Large Eddy Simulation (LES) model for the lower plenum of the High–Temperature Test Facility (HTTF), a ¼ scale test facility of the modular high temperature gas-cooled reactor (MHTGR) managed by Oregon State University. In most next–generation nuclear reactors, thermal stress due to thermal striping is one of the risks to be curiously considered. This is also true for HTGRs, especially since the exhaust helium gas temperature is high. In order to evaluate these risks and performance, organizations in the United States led by the OECD NEA are conducting a thermal hydraulic code benchmark for HTGR, and the test facility used for this benchmark is HTTF. HTTF can perform experiments in both normal and accident situations and provide high-quality experimental data. However, it is difficult to provide sufficient data for benchmarking through experiments, and there is a problem with the reliability of CFD analysis results based on Reynolds–averaged Navier–Stokes to analyze thermal hydraulic behavior without verification. To solve this problem, high-fidelity 3-D CFD analysis was performed using the LES model for HTTF. It was also verified that the LES model can properly simulate this jet mixing phenomenon via a unit cell test that provides experimental information. As a result of CFD analysis, the lower the dependency of the sub-grid scale model, the closer to the actual analysis result. In the case of unit cell test CFD analysis and HTTF CFD analysis, the volume-averaged sub-grid scale model dependency was calculated to be 13.0% and 9.16%, respectively. As a result of HTTF analysis, quantitative data of the fluid inside the HTTF lower plenum was provided in this paper. As a result of qualitative analysis, the temperature was highest at the center of the lower plenum, while the temperature fluctuation was highest near the edge of the lower plenum wall. The power spectral density of temperature was analyzed via fast Fourier transform (FFT) for specific points on the center and side of the lower plenum. FFT results did not reveal specific frequency-dominant temperature fluctuations in the center part. It was confirmed that the temperature power spectral density (PSD) at the top increased from the center to the wake. The vortex was visualized using the well-known scalar Q-criterion, and as a result, the closer to the outlet duct, the greater the influence of the mainstream, so that the inflow jet vortex was dissipated and mixed at the top of the lower plenum. Additionally, FFT analysis was performed on the support structure near the corner of the lower plenum with large temperature fluctuations, and as a result, it was confirmed that the temperature fluctuation of the flow did not have a significant effect near the corner wall. In addition, the vortices generated from the lower plenum to the outlet duct were identified in this paper. It is considered that the quantitative and qualitative results presented in this paper will serve as reference data for the benchmark.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Chapter 14: Surface plasmon resonance enhanced artificial photosynthesis of chemical fuels for energy storage

Nanostructured noble metals such as Au, Ag, and Cu have interesting optical properties because of the oscillation motions of their surface electrons upon strong coupling with light under resonance conditions. This resonant oscillation motion of conduction electrons refers to surface plasmon resonance (SPR) and localized SPR (LSPR) when localized near the surface of a nanoparticle. The extinction spectrum of a solution of plasmonic nanoparticles has tunable wavelength responses from UV to NIR due to strong light scattering and absorption which are highly sensitive to the permittivity of the nanoparticles, their sizes and shapes, and chemical environment. Strong light scattering due to the LSPR of plasmonic nanoparticles creates a strong localized and far-field intensity capable of enhancing light absorption characteristics of a chromophore near a plasmonic surface. Engineering the chromophores’ radiative decay dynamics can be done by 1) increasing its radiative decay rate to increase its photoluminescence intensity and 2) increasing its nonradiative decay rates associated to direct charge transfer to the metal surface. Such interesting photophysical properties of a chromophore can be extended to other light-absorbing materials such as semiconductor thin films and nanostructures. This plasmonic effect on the photophysics of a light-absorbing material can be theoretically and experimentally validated. The phenomenon has also been applied to advanced optoelectronic devices such as organic light-emitting diodes (OLED)1 and organic photovoltaics (OPV).2-4 The local field created by the SPR can provide an intense EM field to enhance photoluminescence emission of an organic chromophore5-8 and Raman scattering of an organic molecule, and single-molecule Raman9-10 can be detected on specially designed LSPR substrate. (Figure 1 on SPR for energy) Recent studies suggest that LSPR can be incorporated in light-harvesting and conversion systems to increase energy conversion in a solar cell and photoelectrochemical cell and chemical transformations of CO2 to chemical fuels.11-12 Plasmonic active metals naturally exhibit catalytic activities for electrochemical fuel conversion that can be enhanced by engineering their structures to form unique catalytic structures such as symmetry-broken Au-Cu Janus nanocrystals.13 These studies are critical to addressing the global challenges of energy14-15 and CO2 emission from nonrenewable sources such as coal, petroleum, and natural gas.16-17 Electrochemical systems comprised of unique photonic structures and functions that enable efficient and affordable energy harvesting/conversion/storage are highly desired for providing safe and environment-friendly energy sources. This chapter reviews our recent work of LSPR enabled photoelectrochemical water splitting and recent advances in LSPR-enabled CO2 reduction and photochemical reactions reported in the literature. Scientific and technical challenges of applying LSPR to enhance these energy conversion and storage systems are discussed at the conclusion of this chapter.

Pan, Shanlin↗
DOE OSTI2020

AGC-4 Experiment Irradiation Monitoring Data Qualification Final Report

The Graphite Technology Development Program ran a series of six experiments to quantify the effects of irradiation on nuclear grade graphite. This report focuses on the fourth experiment, Advanced Graphite Creep 4 (AGC 4). The Advanced Reactor Development (ARD) Technology Development Office (TDO) Program for research and development activities require documentation of qualified monitoring data to design and license the first high-temperature reactor nuclear plant. Qualified data meets the requirements for use as described in the experiment planning and quality assurance documents. Failed data do not meet the requirements and provide no useable information. Trend data may not meet all requirements but still provide some useable information. Use of Trend data requires assessment of how any deficiencies affect a particular use of the data. AGC-4 began with Advanced Test Reactor (ATR) Cycle 157D on May 30, 2015. After irradiating the graphite for two cycles, the capsule was removed from the reactor after ATR Cycle 158A, which ended on January 2, 2016, due to interference with another experiment. Irradiation was resumed with Cycle 162A on October 7, 2017 after the interfering experiment was removed from the reactor. AGC-4 irradiation completed by the end of Cycle 166B on January 10, 2020. Between Cycles 162A and 166B, AGC-4 capsule was removed from the reactor core during two Powered Axial Locator Mechanism (PALM) Cycles 163A and 165A to avoid overheating. All thermocouples (TCs) have functioned throughout the AGC-4 experiment. A total of 9,256,184 out of all 11,167,213 temperature records (or 82.9%) are Qualified for use by the ARD Program and 1,911,029 missing values are Failed. Argon, helium, and total gas flow data were within expected ranges, except only eight out-of-range values occurred during outages. A total of 21,240,627 out of all 22,288,5103 gas flow rates (or 92.8%) are Qualified for use by the ARD Program and 1,644,476 are Failed records mostly due to missing values. Discharge gas line moisture values were consistently low during full ATR power, except for 162B, when moisture content was increasing to more than 200 ppmv by the end of this cycle. During outages, moisture content reached as high as 700 ppmv. 1,089,941 out of a total of 1,107,331 moisture values (or 98.4%) are within the measurement range of the instrument and are Qualified for use by the ARD Program and 17,390 missing moisture values are Failed. Graphite creep specimens were subjected to one of three loads: 393, 491, or 589 lbf. For a brief period during Cycle 157D between 12:19 on June 2, 2015, and 08:23 on June 11, 2015, the load cells were wired incorrectly, resulting in missing stack load data. Missing stack loads were estimated from measured ram pressures using regression equations developed from the existing data from Cycle 157D. Estimated stack loads during this period are considered to be an accurate representation of actual load applied to the stacks. These loads deviate slightly from the planned loads. This deviation does not prevent the data from being Qualified for use but must be taken into account when analyzing the effect of load on creep. 6,095,728 out of a total of 6,403,985 moisture values (or 95.2%) are within the measurement range of the instrument and are Qualified for use by the ARD Program and 308,257 missing load values are Failed. Stack displacement increased consistently throughout the eight cycles, with total displacement reached highest value of 2.4 in by the end of irradiation. During ATR outages, a set of pneumatic rams raised the stacks of graphite creep specimens to ensure the specimens were not stuck within the test train. This stack raising was performed seven times throughout irradiation. All stacks were raised successfully each time. 4,744,974 out of a total of 6,094,513 displacement values (or 77.9%) are within the measurement range of the instrument and are Qualified for use by the ARD Program and 1,349,539 displacement values are Failed mostly due to missing values. Analyses were conducted on correlations between TCs to look for trends and step changes that might indicate instrument degradation or failure. Correlation analysis was used to identify instances when TCs form short circuits, referred to as virtual junctions, which result in TCs reporting temperatures from some location in the capsule other than the location where they were intended to read. No evidence of virtual junctions was found. Analyses were also conducted on control charts of temperature differences of between two TCs, which are expected to behave consistently throughout the entire irradiation period. Upward or downward trend over time indicates at least one TC in the pair was drifted. Examining control charts for all 66 possible pairs out of twelve TCs installed in the AGC-4 capsules reveal no clear drift failures occurred, except unstable behavior of two TCs in Zone 3, TC-7 and TC-8, over irradiation time. In conclus

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Mass Spectrometry–Based Proteogenomics: New Therapeutic Opportunities for Precision Medicine

Proteogenomics refers to the integration of comprehensive genomic, transcriptomic, and proteomic measurements from the same samples with the goal of fully understanding the regulatory processes converting genotypes to phenotypes, often with an emphasis on gaining a deeper understanding of disease processes. Although specific genetic mutations have long been known to drive the development of multiple cancers, gene mutations alone do not always predict prognosis or response to targeted therapy. The benefit of proteogenomics research is that information obtained from proteins and their corresponding pathways provides insight into therapeutic targets that can complement genomic information by providing an additional dimension regarding the underlying mechanisms and pathophysiology of tumors. This review describes the novel insights into tumor biology and drug resistance derived from proteogenomic analysis while highlighting the clinical potential of proteogenomic observations and advances in technique and analysis tools.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Data for "Soil carbon dynamics during drying vs. rewetting: Importance of antecedent moisture conditions"

This dataset contains data used for the paper "Soil carbon dynamics during drying vs. rewetting: importance of antecedent moisture conditions". The Related References field will be updated with a full citation when available.Soil moisture influences soil carbon dynamics, including microbial growth and respiration. The response of such ‘soil respiration’ to moisture changes is generally assumed to be linear and reversible, i.e. to depend only on the current moisture state. Current models thus do not account for antecedent soil moisture conditions when determining soil respiration or the available substrate pool. We conducted a laboratory incubation to determine how the antecedent conditions of drought and flood influenced soil organic matter (SOM) chemistry, bioavailability, and respiration. We sampled soils from an upland coastal forest, Beaver Creek, WA USA, and subjected them to drying and rewetting treatments. For the drying treatment, field moist soils were saturated and then dried to 75, 50, 35, and 5 % saturation. In the rewetting treatment, field moist soils were air-dried and then rewet to 35, 50, 75, and 100 % saturation. We measured respiration and water extractable organic carbon (WEOC) concentrations and used 1H-NMR and FT-ICR-MS to characterize the WEOC pool across the treatments. The drying vs. wetting treatment strongly influenced SOM bioavailability, as rewet soils (with antecedent drought) had greater WEOC concentrations and respiration fluxes compared to the drying soils (with antecedent flood). In addition, air-dry soils had the highest WEOC concentrations, and the NMR-resolved peaks showed a strong contribution of protein groups in these soils. Both NMR and FT-ICR-MS analyses indicated increased contribution of complex aromatic groups/molecules in the rewet soils, compared to the drying soils. We suggest that drying introduced organic matter into the WEOC pool via desorption of aromatic molecules and/or by microbial cell lysis, and this stimulated microbial mineralization rates. Our work indicates that even short-term shifts in antecedent moisture conditions can strongly influence soil C dynamics at the core scale. The predictive uncertainties in current soil models may be reduced by a more accurate representation of soil water and C persistence that includes a mechanistic and quantitative understanding of the impact of antecedent moisture conditions.This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv and .txt format, which can be accessed and processed using MS Excel or R. NMR data are provided as raw output data (accessed in Bruker TopSpin or MestreNova) as well as the MestreNova-processed files. This archive can also be accessed on GitHub at https://github.com/kaizadp/hysteresis_and_soil_carbon (DOI: 10.5281/zenodo.4432885).

1H-NMR↗
DOE OSTI2021

Energy Arbitrage: Comparison of Options for use with LWR Nuclear Power Plants

Arbitrage is the opportunistic buying and selling of a commodity during local pricing valleys and peaks respectively to maximize economic value. This report evaluates options for energy arbitrage integrated with existing light water reactor (LWR) nuclear power plants (NPPs) where nuclear energy could be stored in a variety of forms and later recovered to generate electrical power during periods when grid electricity demand and pricing are high. The forms of energy storage examined in this report include the potential value of batteries, hydrogen, and thermal energy storage for coupling with nuclear power. Various large demand response options are also analyzed, including the production of liquid nitrogen via air separation and liquefaction, liquefaction of hydrogen, compressed hydrogen, and the cryogenic capture of CO2. Demand response refers to dispatchable loads that can cycle up or down depending on-grid electricity demand to aid in balancing the grid. Large demand response options could dispatch to aid nuclear power stations in avoiding power turndowns by providing an alternate disposition for electrical energy by producing marketable products (e.g., liquid nitrogen, hydrogen, or captured CO2). Static conditions were chosen and analyzed in this report for each option. Dynamic operation or optimization of energy arbitrage or demand response are out of scope for this report. The analysis is based on storage systems with discharge capacities of 500 MW for which various durations of storage and costs of charging (electricity cost) are examined. While the value of thermal energy to an industrial user for flexible plant operations has been previously proven as a business case, this report evaluates costs of hydrogen energy storage and leading thermal energy storage options, and large demand response loads that could be integrated with LWRs in comparison to utility-scale battery storage for use of off-peak nuclear energy. Compilation of this information will be used by the Idaho National Laboratory (INL) RAVEN/HERON systems integration and economics tool to evaluate thermal energy dispatch to industrial users. Relative ranking of energy storage options was done using a levelized cost of storage (LCOS) metric which calculates a rough breakeven cost for the system, taking into account the capital and operating costs as well as the revenue from arbitrage. Table ES1 below shows the LCOS for each of the energy storage options considered. First, in the table, lithium iron (Fe) phosphate batteries are listed as the base case for comparison against the other options. Next is hydrogen storage where most of the hydrogen analyses assumed the hydrogen to be produced using solid oxide electrolytic cell (SOEC) high temperature steam electrolysis (HTSE). The others used existing models of polymer electrolyte membrane (PEM) low temperature electrolysis to produce hydrogen. HTSE performance parameters and costs were taken from existing INL models. Various means were assumed to convert the hydrogen to electricity, including PEM fuel cells (FCs) and a gas turbine mixed in a 30 vol% mixture with natural gas. Physical storage (pressure vessels) and geological storage (natural underground features) were used to store the hydrogen as noted. Geological storage is more economical, but the locations are limited because of the requirement for pre-existing geological formations that will support storage. Thermal energy storage (TES) options were also analyzed including electro-thermal energy storage (ETES) and four different liquid sensible heat TES storage media as noted (Hitec, Hitec XL, Therminol-66, and Dowtherm A). The ETES process considered was modified using existing public documentation on an Echogen process and uses a separate supercritical CO2 charge and discharge cycle with sand as the heat storage media.

25 ENERGY STORAGE↗
DOE OSTI2022

The final piece of the Triangle of U: Evolution of the tetraploid Brassica carinata genome

Abstract Ethiopian mustard (Brassica carinata) is an ancient crop with remarkable stress resilience and a desirable seed fatty acid profile for biofuel uses. Brassica carinata is one of six Brassica species that share three major genomes from three diploid species (AA, BB, and CC) that spontaneously hybridized in a pairwise manner to form three allotetraploid species (AABB, AACC, and BBCC). Of the genomes of these species, that of B. carinata is the least understood. Here, we report a chromosome scale 1.31-Gbp genome assembly with 156.9-fold sequencing coverage for B. carinata, completing the reference genomes comprising the classic Triangle of U, a classical theory of the evolutionary relationships among these six species. Our assembly provides insights into the hybridization event that led to the current B. carinata genome and the genomic features that gave rise to the superior agronomic traits of B. carinata. Notably, we identified an expansion of transcription factor networks and agronomically important gene families. Completion of the Triangle of U comparative genomics platform has allowed us to examine the dynamics of polyploid evolution and the role of subgenome dominance in the domestication and continuing agronomic improvement of B. carinata and other Brassica species.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Mycosynthesis of Zinc Oxide Nanoparticles Exhibits Fungal Species Dependent Morphological Preference

Filamentous fungi can synthesize a variety of nanoparticles (NPs), a process referred to as mycosynthesis that requires little energy input, do not require the use of harsh chemicals, occurs at near neutral pH, and do not produce toxic byproducts. While NP synthesis involves reactions between metal ions and exudates produced by the fungi, the chemical and biochemical parameters underlying this process remain poorly understood. Here, the role of fungal species and precursor salt on the mycosynthesis of zinc oxide (ZnO) NPs is investigated. This data demonstrates that all five fungal species tested are able to produce ZnO structures that can be morphologically classified into i) well-defined NPs, ii) coalesced/dissolving NPs, and iii) micron-sized square plates. Further, species-dependent preferences for these morphologies are observed, suggesting potential differences in the profile or concentration of the biochemical constituents in their individual exudates. This data also demonstrates that mycosynthesis of ZnO NPs is independent of the anion species, with nitrate, sulfate, and chloride showing no effect on NP production. Finally, these results enhance the understanding of factors controlling the mycosynthesis of ceramic NPs, supporting future studies that can enable control over the physical and chemical properties of NPs formed through this “green” synthesis method.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Report on the Creation and Progress of the Hydrogen Regulatory Research Review Group

The current U.S. nuclear generation fleet is increasingly recognized by governmental, scientific, public policy, and industrial communities as having a strategic role in support of the ongoing national transition to a clean energy future. Federal incentives and actions are aligning to expand the role of nuclear power as a viable and more flexible contributor to the evolving national clean energy mix through programs and initiatives such as nuclear power loan guarantees; the Inflation Reduction Act’s (IRA) clean nuclear electrical, steam, and hydrogen incentives; the Infrastructure Investment and Jobs Act (IIJA, also referred to as the Bipartisan Infrastructure Act or BIL); and near term Department of Energy (DOE) funding opportunities related to nuclear based hydrogen hubs and nuclear integrated hydrogen demonstration projects. . Additionally, leveraging clean nuclear electricity and steam is being explored by industries desiring to transition away from carbon-intensive energy sources. Even with all these emerging enablers, notable barriers remain for the widespread adoption of these opportunities within the U.S. nuclear fleet, including the following: • Assurance of the markets for alternate products needed to support decision-making for large capital modification investments • Electric utility mindset and business history centered solely on producing electricity • Design change complexity and regulatory uncertainty associated with plant modifications needed to support alternate product streams The DOE Light Water Reactor Sustainability (LWRS) Flexible Plant Operations and Generation (FPOG) Pathway is developing options to help U.S. nuclear power plants (NPP) in all these areas to enable NPPs designed for steady baseload operation to integrate with intermittent wind and solar capacity to assure reliable clean energy for the nation. Current and near-term laboratory research is focusing on the technical, regulatory, safety, demonstration, and economic elements in support of improving nuclear plant flexibility through hybrid production of electricity and other non-electric products such as hydrogen and energy arbitrage.

42 ENGINEERING↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗
DOE OSTI2021

Effect of electrode rinse solutions on the electrodialysis of concentrated salts

The data presented indicate that modest attention to the chemistry of the electrode rinse solution can yield as much as 56% improvement in process efficiency. When operating electrodialysis (ED) with salt concentrations greater than 10,000 mg/l (as NaCl) the amperage can be relatively high even at low voltages. To maximize the overall rate of ion transport from diluate to concentrate, there is a need to minimize resistances in the electrode cells since these can represent as much as 30% of the total resistances in the entire process and in this particular ED unit, represented resistance roughly equivalent to that within the membrane stack. This work describes the performance of a 10-cell pair, 200 cm 2 (0.02 m 2 ) per membrane, pilot ED unit operated in batch mode at 5 V potential. The feedstock to the stack was varied from 0.5% to 6% NaCl. Results from Volt-amp profiles (2.0–15 V) were used as the rationale for choosing the preferred electrode rinse solution, 90 g/l (kg/m 3 ) disodium sulfate at pH 12.5. The recommended solution of 30 g/l (kg/m 3 ) disodium sulfate at neutral pH was tested against stronger solutions (60, 90, and 120 g/l (kg/m 3 ) disodium sulfate) at neutral pH and with 1 g/l (kg/m 3 ) sodium hydroxide added to yield solutions at pH 12.5. There were stark differences in the performance of the ED unit between the solutions at pH 7 and those at pH 12.5. The slopes of the Volt-amp profiles improved indicating less resistance to ion flow at pH 12.5. Most of the difference can be attributed to the greater conductivity of sodium hydroxide compared to disodium sulfate, where even a modest addition of 1 g/l (kg/m 3 ) sodium hydroxide increased the conductivity of the solution between 8 and 20% depending on the concentration of disodium sulfate. Most notably, the initiation voltage was 2.39 ± 0.08 V with solutions at pH 7 and 1.99 V ± 0.04 V when the rinse solutions were around pH 12.5, a difference of around 0.42 V. Since the full batch runs were performed at 5.0 V, this 0.42 V differential represented a loss of 8% in process efficiency. A series of tests showed a shift in initiation voltage occurred between pH 11.5 and 12.5. Nernst equations for water electrolysis are coupled with a simple flux model that estimates the concentration of hydroxide and hydronium ions at the electrode surfaces. This model indicates that the potential demanded by the electrodes is directly linked to the current. Furthermore, there is a steep drop in the potential demanded by the anode when there is sufficient hydroxide available to generate oxygen from hydroxide as opposed to generation from water. The voltage demand is minimal at pH 12.5 and reflective of the reference standard voltage (just over 1.23 V predicted at 0.1 amps). However, the flux model predicts that the voltage demanded by the electrodes at pH 7 is 1.61 V at 0.1 amps (the lowest amperage measurable with the power pack). In conclusion, comparing this result to the reference standard (E 0 = -1.23 V) yields a satisfactory explanation for the observed difference below reference standard of 0.42 V.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Uncovering the Relationship between Diameter and Height of Electrodeposited Lithium Protrusions in a Rigid Electrolyte

A promising approach for enabling rechargeable batteries with significantly higher energy densities than current lithium-ion batteries is by deploying lithium-metal anodes. However, the growth of lithium protrusions during charging presents significant challenges. Since these protrusions are often branched and filamentous in conventional liquid electrolytes, this problem is referred to in the literature as the “dendrite problem”. While solid electrolytes have the potential to solve this problem, protrusions grow in all electrolytes when the current density exceeds a critical value. Fundamentally understanding the formation is necessary to develop a rational approach for increasing the critical current density, but it is challenging due to the complex interplay between electrochemical and material properties. The diameters and heights of protrusions on lithium-metal anodes stabilized by a rigid block copolymer electrolyte were measured in situ by synchrotron hard X-ray microtomography. The diameter of the shorting protrusions increased linearly with increasing electrolyte thickness. Further, a universal linear relationship between protrusion height and diameter of both shorting and non-shorting protrusions was observed. A model based on the concentrated solution theory was used to establish the electrochemical and mechanical sources for our observations. Here, the computational analysis indicates that elastic and plastic deformation of both the lithium metal and the polymer are important to describe protrusion growth. Both stress-induced current density effects due to the deformation of the electrolyte near the protrusion and plastic deformation of lithium metal combine to give the counterintuitive result: the fastest-growing protrusions have the largest diameter.

25 ENERGY STORAGE↗
DOE OSTI2026

Prelithiated SiO x /Graphite-NMC811 Cells: Capacity Loss, Impedance Rise and Hidden Degradation Pathways Revealed Using Three-Electrode Diagnostics

Electrodes containing SiO x /graphite (Gr) materials are attractive as anodes for high-energy lithium-ion batteries. However, their mechanical deformation, electrochemical response, and impedance evolution during long-term cycling are strongly coupled, complicating accurate diagnosis of performance fade mechanisms. In this work, the behavior of electrochemically prelithiated SiO x /Gr anodes paired with NMC811 cathodes is systematically investigated using techniques that include in-situ dilatometry, three-electrode electrochemistry, and multiscale post-cycling microscopy. The SiO x /Gr electrode exhibits a maximum expansion of 49% upon lithiation to 10 mV vs Li + /Li, with 84% of the expansion and 91% of the capacity being reversible. In full cells, relatively stable cycling with only 12% capacity fade over 500 cycles is observed. Three-electrode experiments reveal cell-level impedance growth, which is dominated by the NMC811 cathode: the SiO x /Gr anode exhibits minimal net impedance rise and an initial impedance decrease at low potentials. Despite this apparent electrochemical stability, cross-sectional SEM, PFIB tomography, and cryo-STEM reveal irreversible anode thickening caused by the accumulation of an inorganic-rich solid electrolyte interphase (SEI) permeating the anode bulk. Electrode potential-shift analysis further demonstrates that Li + ions released from lithium reservoirs in the prelithiated anode mask true lithium inventory loss during aging. These results demonstrate that low-expansion SiO x /Gr anodes can simultaneously exhibit favorable cycling and impedance metrics while undergoing substantial, hidden degradation, underscoring the importance of electrode-resolved diagnostics for evaluating prelithiated silicon-based anodes.

25 ENERGY STORAGE↗
DOE OSTI2026

Total Dissolved Nitrogen and Ammonia Data for the East River Watershed, Colorado (2015-2025)

This data package contains mean values for total dissolved nitrogen (TDN) and ammonia concentrations for water samples taken from the East River Watershed in Colorado. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. TDN was analyzed using a Shimadzu Total Nitrogen Module (TNM-1) combined with the TOC-VCSH analyzer (Shimadzu Corporation, Japan). TNM-1 is a non-specific measurement of total nitrogen (TN). All nitrogen species in samples are combusted to nitrogen monoxide and nitrogen dioxide, then reacted with ozone to form an excited state of nitrogen dioxide. Upon returning to ground state, light energy is emitted. Then, TDN is measured using a chemiluminescence detector. Ammonia was determined using a Lachat's QuikChem 8500 Series 2 Flow Injection Analysis System (LACHAT Instruments, QuckChem 8500 series 2, Automated Ion Analyzer, Loveland, Colorado). When ammonia in water samples is heated (60 degrees C) with salicylate and hypochlorite in an alkaline phosphate buffer, an emerald green color is produced which is proportional to the ammonia concentration. The color is intensified by the addition of nitroprusside. Ethylenediaminetetraacetic acid (EDTA) is added to the buffer to prevent the interference of metal ions (Ca, Mg, and Fe etc.). Ammonia-N is then determined by LACHAT flow injection and a colorimetric assay at an absorbance wavelength 660 nm. (Reference: LACHAT Instruments: QuickChem Method 90-107-06-3-A, Determination of Ammonia by Flow Injection Analysis (High Throughput, Salicylate Method/DCIC) (Multi Matrix method). Written by Lynn Egan (Application group), February 08, 2011.) All files are labeled by location and variable, and data reported are the mean values upon replicate measurements. All samples were analyzed under a rigorous quality assurance and quality control (QA/QC) process as detailed in the methods. This data package contains (1) a zip file (tdn_ammonia_data_2015-2025.zip) containing a total of 299 files: 298 data files of ammonia and TDN data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v7_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v7_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the determination of Method Detection Limits (MDLs) for TDN data, which has been updated in 2026-08; and (5) PDF and docx files for the detemination of Method Detection Limits (MDLs) for Ammonia and the Interferences by LACHAT Flow Injection Analysis. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 105 locations containing TDN and Ammonia-N data. Update 2020-10-07: Updated the data files to remove times from the timestamps, so that only dates remain. The data values have not changed. Update 2021-04-11: Added Determination of Method Detection Limits (MDLs) for DIC, NPOC and TDN Analyses and Determination of Method Detection Limit for Ammonia and the Interferences by LACHAT Flow Injection Analysis documents, which can be accessed as PDFs or with Microsoft Word.Update on 6/10/2022: versioned updates to this dataset was made along with these changes: (1) updated total dissolved nitrogen and ammonia data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) restructure of units to comply with CSV reporting format requirements, (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2022-12-20: Updates were made to both the data files and reporting format specific files. Units were listed incorrectly, but have been fixed to reflect correct units (ug/L). File level metadata (flmd) and data dictionary (dd) files were updated to reflect the updated versions of these files. Available data was added up until 2022-06-01. Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-27. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Revised versions of the PDF and docx files for determination of MDLs for TDN were added to replace previous versions. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available TDN and Ammonia-N data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available TDN and Ammonia-N data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-10, of the PDF and docx files for determination of MDLs for TDN data were added to this dataset.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Stability of a Mixed–Valence Hydrous Iron–Rich Oxide: Implications for Water Storage and Dynamics in the Deep Lower Mantle

Incorporation of water into mantle compositions can have significant effects on the phase relations in the systems. Here, we synthesized an iron-rich hexagonal hydrous phase (referred to as "HH1-phase") under the high pressure-temperature (P-T) conditions of the deep lower mantle and determined the crystal structure of the HH1-phase at 79 GPa using the multigrain crystallography method. The chemical formula obtained was Fe 12.76 O 18 H x (x ~ to 4.5) in the Fe-O-H system. To demonstrate the role of HH1-phase for water storage in multicomponent systems relevant to mantle compositions, we investigated the stability of HH1-phase in both MgO-rich pyrolitic and SiO 2 -rich basaltic compositions. Our results indicate that the HH1-phase serves as major water storage in a pyrolitic composition, whereas the Al-rich CaCl 2 -type δ-phase and SiO 2 phase are major water storage phases in a SiO 2 -rich basaltic composition. Incorporation of considerable amounts of SiO 2 , MgO, and Al 2 O 3 into the HH1-phase expands its stability field from 98 GPa in the Fe-Al-O-H system to at least 108 GPa (corresponding to similar to 2,400 km depth) in the Mg-Si-Al-Fe-O-H system. Plumes of hot upwelling rock rooted at the base of the lower mantle have been proposed as a possible origin of hotspot volcanoes. The hydrous Fe-rich HH1-phase, if included into the material of upwelling plumes, will decompose on its rising to the upper part of the lower mantle and release water. Our results should provide constraints on water storage in the deep lower mantle and have implications for deep mantle dynamics.

58 GEOSCIENCES↗