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At least 1,153 records · Page 64

Fuel Spray Mixing and Wall Interaction

All future high-efficiency engines will have fuel directly sprayed into the engine cylinder. Engine developers agree that a major barrier to the rapid development and design of these high-efficiency, clean engines is the lack of accurate fuel spray computational fluid dynamics (CFD) models. The spray injection process largely determines the fuel–air mixture processes in the engine, which subsequently drive combustion and emissions in both direct-injection gasoline and diesel systems, particularly at cold-start conditions when aftertreatment is ineffective. Engines must be tolerant to a range of fuels, and there must be an understanding of how specific fuel properties affect the spray mixing and evaporation processes to intentionally create better fuels and better injectors. More predictive spray combustion models will enable rapid design and optimization of future high-efficiency engines, providing more affordable vehicles and saving fuel.

33 ADVANCED PROPULSION SYSTEMS↗

Mixed Precision Numerical Linear Algebra (Final Report)

The objective of this subcontract was to identify opportunities for the use of mixed precision within iterative solvers and to explore these opportunities both theoretically and experimentally. All quarterly milestones were achieved. We summarize the achievements each quarter in sections below.

97 MATHEMATICS AND COMPUTING↗

Top 13 Blendstocks Derived from Biomass for Mixing-Controlled Compression-Ignition (Diesel) Engines: Bioblendstocks with Potential for Decreased Emissions and Improved Operability

Reducing the impacts of medium- and heavy-duty (MD/HD) ground transportation can be enabled by fuel-engine combinations that use lower compression ignition liquid fuels and reduce criteria pollutant emissions. Fuels and blendstocks combined with advanced engine technologies could reduce the cost of ownership and the emission of pollutants, including soot, nitrogen oxides (NOx) and greenhouse gases (GHGs), from MD/HD vehicles. This report describes the evaluation and screening of MD/HD mixing-controlled compression ignition (MCCI) biofuel candidates for further development and commercialization. The report is aimed at 1) biofuel researchers looking to better understand options to reduce criteria pollutant and GHG emissions while maintaining efficiency and meeting requirements for engine operability and 2) engine researchers who want to evaluate biofuels that meet diesel fuel properties for their impact on conventional and advanced diesel combustion strategies.

09 BIOMASS FUELS↗

Thermodynamic, Kinetic and Electrochemical Studies on Mixed Proton, Oxygen Ion and Electron (Hole) Conductors

The report contains a summary of work done during the period of performance September 1, 2015 through August 31, 2021. The principal objective of the work was to conduct thermodynamic, kinetic and electrochemical studies on mixed proton, oxygen ion and electron (hole) conductors. The project also involved studies on cation conductors such as Li + and Na + ion conductors of particular relevance to batteries. The work involved theory and experiments. Since any use of ionic conductors necessarily entails two electrodes, electrode reactions are central to the overall transport processes from one electrode, through the electrolyte, to the other electrode. The role of interfaces and electrochemical reactions is thus of central importance. Transport processes in fuel cells, electrolyzers, lithium batteries and sodium batteries were examined using linear non-equilibrium thermodynamics, which is based on the assumption of small departures from thermodynamic equilibrium. The main approach involved expressing transport processes using the Onsager equations which naturally include coupling of thermodynamic flows and thermodynamic forces. The basic tenet of linear nonequilibrium thermodynamics is the existence of local thermodynamic equilibrium which means that all thermodynamic functions are locally defined. Thus, chemical potentials of various species are defined locally as a function of position and also of time. The existence of local thermodynamic equilibrium has fundamental implications concerning transport of electronic species through a predominantly ionic conductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mixed Precision Numerical Linear Algebra (Final Report)

The objective of this subcontract was to identify opportunities for the use of mixed precision within iterative solvers and to explore these opportunities both theoretically and experimentally. All quarterly milestones were achieved. We summarize the achievements each quarter in this report.

97 MATHEMATICS AND COMPUTING↗

Analysis of Defense Waste Processing Facility Sample: Slurry Mix Evaporator Condensate Tank Sample Batch 4638

The Savannah River National Laboratory (SRNL) was requested by Savannah River Remediation (SRR, now Savannah River Mission Completion (SRMC)), through a Technical Task Request, to characterization the “as-received” Slurry Mix Evaporator Condensate Tank (SMECT) sample identified as sample batch 4638, which was delivered to SRNL Shielded Cells on March 19, 2021. The SMECT characterization data will be used as input to the Defense Waste Processing Facility (DWPF) Recycle Diversion Project. This SMECT report is the second of three sample characterization reports that will be used for this DWPF Project. The other two DWPF characterization reports involve the characterization of the Recycle Collection Tank (RCT) sample and the future Off-Gas Condensate Tank (OGCT) characterization report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Oxygenated Fuel Blending Effects in a Mixing-Controlled Compression-Ignition Engine Equipped with Ducted Fuel Injection [Slides]

Continued creation of harmful emissions such as NO x and soot from compression-ignition engines utilizing mixing-controlled combustion systems (i.e., diesel engines) remains a problem and is the subject of on-going research. The inherently high efficiency, relatively low cost, and numerous other desirable attributes of such engines, coupled with a widely supported infrastructure, motivates their continued advancement. Recently, a scientifically distinct and mechanically simple technology called ducted fuel injection (DFI) has shown a robust ability to allow such engines to operate with simultaneously low engine-out soot and NO x emissions when it is employed with simulated exhaust-gas recirculation. To better understand the property ranges of sustainable, oxygenated-fuel blending stocks that will most improve engine performance, two oxygenated blendstocks were separately blended with a commercial diesel base fuel and tested within a heavy-duty diesel optical engine equipped with a four-duct DFI configuration. Conventional and crank-angle-resolved optical diagnostics were used to elucidate the effects of fuel ignition quality, oxygenate molecular structure, and overall oxygen content on engine performance.

33 ADVANCED PROPULSION SYSTEMS↗

Comparison Study of Upper Subcritical Limits Derived Using Sensitivity/Uncertainty Tools: Case Studies of U233-SOL-THERM-001-001, MIX-COMP-THERM-001-001, IEU-MET-FAST-002-001, LEU-COMP-THERM-001-001, LEU-SOL-THERM-004-001

Neutron transport methods used to establish subcriticality require validation by comparison to critical experiments considered to be benchmarks. Whisper is a sensitivity/uncertainty analysis tool developed to assist with the task of validation in nuclear criticality safety. Details on the Whisper methodology can be found in References 1-3 on the MCNP® reference collection website at https://mcnp.lanl.gov. Whisper-1.0 was originally developed in 2014 and used to assist with nuclear criticality safety validation at Los Alamos National Laboratory. Whisper was upgraded in 2016 to Whisper-1.1 and prepared for release with MCNP6.2 [References 3-5]. Whisper contains a library of over 1100 critical experiment benchmarks and quantifies neutronic similarity of an application to benchmarks in the library. Using highest similarity benchmarks, Whisper computes a calculational margin (CM) encompassing of the worst-case bias and bias uncertainty at a 99% confidence level for each application. In addition, portions of the margin of subcriticality (MOS) for nuclear data uncertainty and potential code errors are computed. The baseline upper subcritical limit (USL) computed by Whisper is comprised of the CM, MOS nuclear data , and MOS code errors . The Whisper baseline USL is absent a portion of the MOS due to the area of application, which is applied based upon judgment by the criticality safety analyst. An objective of this paper is to present the baseline USL, CM and portions of the MOS as computed by Whisper for comparison with similar sensitivity/uncertainty tools, such as those used by IRSN and ORNL. An initial comparison involved four critical experiment benchmarks: HEU-MET-FAST-013-001, HEU-SOLTHERM-001-008, PU-MET-FAST-022-001, AND PU-SOL-THERM-001-001, which have been documented in References 10-13. This study extends the comparison to include cases U233-SOL-THERM-001-001, MIX-COMP-THERM-001-001, IEU-MET-FAST-002-001, LEU-COMP-THERM-001-001, LEU-SOL-THERM- 004-001.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Probing Ultrafast Electron (De)localization Dynamics in Mixed Valence Complexes Using Femtosecond X-ray Spectroscopy (Final Report)

The central goal of this proposal was to directly visualize and quantify how electronic correlations, vibronic couplings, and local solute-solvent interactions control intramolecular electron motion on the femtosecond time scale. The proposed research program focused on solvated Ruthenium (Ru) based mixed-valence complexes, a prototypical class of transition-metal complexes, which are of significant interest for their potential applications in photochemical energy conversion. Electron movements following photochemical excitation are closely coupled with atomic/vibrational and solvent motion. To disentangle these various components requires tools designed to directly probe electron correlations and vibronic coupling (coherently coupled motions of electronic and vibrational coordinates) on the timescale of electron motion in the solution phase.

36 MATERIALS SCIENCE↗

Verification Testing of OLI Systems Mixed Solvent Electrolyte Model for the Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 ) System to High Ionic Strength at 25°C

This technical report summarizes model verification results and summary statistics for 41 evaporite mineral solubility cases evaluated by Savannah River National Laboratory using OLI Systems’ aqueous electrolyte thermodynamic modeling software. The 41 verification cases containing a total of 60 solubility curves comprise mineral solubility data from low to high ionic strength at 25°C for the eight-component system Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 O as reported by Harvie et al. (1984). Thermodynamic calculations were executed using OLI Systems’ Stream Analyzer computation module within the OLI Studio software platform (Ver. 11.0, Rev. 11.0.1.9). The Mixed Solvent Electrolyte (MSE) thermodynamic framework was chosen for this investigation because of its superiority in modeling high ionic-strength inorganic salt solutions and actinide redox chemistry and solubility, both of which are relevant to the geological repository conditions at the Waste Isolation Pilot Plant in Carlsbad, New Mexico. Mineral solubility data in various inorganic salt solutions were digitized and extracted from figures generated by Harvie et al. (1984). For each of the 60 solubility curves, a case-specific chemistry model and input file were generated in OLI Studio using OLI Stream Analyzer and the MSE (H 3 O + ion) public databank provided by OLI Systems. Model simulation results were exported to Microsoft Excel to calculate summary statistics and to generate graphs comparing the OLI model predictions to the solubility data. Summary statistics include residuals (model – data) and concordance (accuracy × precision, where precision is indicated by the Pearson correlation coefficient and accuracy accounts for bias and scale differential). Private databanks were not developed, and activity coefficient model regressions were not performed to improve OLI model fits to the data. Of the 41 model verification plots, 83% have a mean of the percent residuals less than or equal to 25%. Similarly, 75% display a concordance greater than or equal to 0.75. Only seven of the 41 verification plots fail to show good agreement between the model and data. Of these seven, three are relevant to the WIPP repository because they involve the Mg-OH-Cl-SO 4 -CO 3 aqueous system. The remaining four address salt solubilities at the pH extremes (strong acid and strong base). It should be noted that in two of the three Mg-OH-Cl-SO 4 -CO 3 system cases, the regressed Harvie et al. (1984) solubility curve also deviated from the data. Lack of agreement between the OLI model-predicted solubility curves and the data is attributable to one or more of the following: specific solid species are not included in the OLI MSE databank; there is significant variation among the different solubility datasets chosen by Harvie et al. (1984); the OLI MSE model’s thermodynamic parameters were determined using different solubility datasets; and the activity coefficient parameters for certain relevant ion-ion and ion-molecule pairs have not been optimized via data regression. Two recommendations for future work are to (1) evaluate solubility data for the Mg-OH-Cl-SO 4 -CO 3 system at high ionic strength and, if necessary, develop a private OLI MSE database that includes missing species and, where necessary, regressed standard state properties and interaction parameters; (2) perform similar verification testing of the OLI model for actinide solubility data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Mixed Precision Numerical Linear Algebra (Final Report)

The objective of this subcontract was to identify opportunities for the use of mixed precision within iterative solvers and to explore these opportunities both theoretically and experimentally. All quarterly milestones were achieved. Quarterly achievements are summarized in sections.

97 MATHEMATICS AND COMPUTING↗

Mixed Precision Numerical Linear Algebra (Final Report)

The objective of this subcontract was to identify opportunities for the use of mixed precision within iterative solvers and to explore these opportunities both theoretically and experimentally. All quarterly milestones were achieved. We summarize the achievements each quarter in sections below.

97 MATHEMATICS AND COMPUTING↗

Survey of Uranium Nitride and Mixed Oxide Fuels for Microreactor Applications

Different fuel systems are being proposed for use in microreactors including TRISO fuel and metallic U-Zr based fuel. TRISO fuel is considered the main fuel option for most of the industry teams. Given the need for compact size core and potential for long fuel life of a microreactor, high density fuels such as metallic and nitride fuels are potential options. Of interest here is the uranium nitride (UN) option, which can allow for higher fissile material content and higher thermal conductivity compared to conventional uranium oxide fuel, and also has higher melting temperature compared to metallic fuel. Meanwhile, the current availability is limited for high assay low enriched uranium (HALEU) that is needed for high density fuels, which motivates the consideration of using Pu as a potential replacement for HALEU until adequate production capacity is in place. Current Pu availability is mainly attributed to the inventory of excess weapons Pu rather than through reprocessing of spent nuclear fuel. This inventory of excess Pu can be used in both metallic and oxide fuel systems to replace HALEU. Of interest here, the oxide form, that is the mixed oxide form of PuO 2 and UO 2 (MOX). In this report, the options of using UN or MOX, in both pellet and TRISO fuel forms, in microreactors are evaluated in relation to their properties, fuel performance and irradiation data, as well as fabrication. Gaps related to those areas are identified for both fuel systems, to guide future activities by DOE programs such as the advanced fuels campaign (AFC), to enable their use in microreactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Bioblendstocks to Optimize Mixing Controlled Compression Ignition (MCCI) Engines

In this project, a team of researchers from the University of Massachusetts Lowell, the University of Maine, and Mainstream Engineering developed an integrated process for the product of bioblendstocks to optimize mixing controlled compression ignition (MCCI) engines. The objective was to improve the energy density, sooting propensity, and cetane number of base diesel fuel while maintaining cold weather behavior. The process converts woody biomass (e.g. sawmill residues) into bio-oil through selective fast pyrolysis; the bio-oil is then selectively upgraded to form selectively oxygenated, minimally-branched hydrocarbons using non-noble metal catalysts in combination with metal-catalyzed hydrogenation. Advanced predictive models, in conjunction with existing property databases, and experimental testing are used to evaluate overall bioblendstock properties and their impact on base diesel fuel. An iterative, targeted upgrading approach was implemented to optimize the proposed bioblendstock’s properties. Assessment methodologies included techno-economic analysis, life-cycle assessment, property testing, and engine testing. Ultimately, the project team successfully produced a viable bioblendstock while identifying critical process points related to scale-up efforts. It was found that producing pyrolysis oils at 500 degrees C and with pine particle sizes of 1-2 mm led to bio-oil with a higher yield (of approximately 45 wt%) and rich amounts of aromatic alcohols. The resultant pyrolysis oil was then upgraded using a sequence of mild hydrotreating, followed by catalytic etherification and esterification, followed by another final mild hydrotreating to produce a blendstock containing saturated species with a limited, but non-zero, amount of oxygen. The aromatic alcohols produced by pyrolysis were especially helpful in this regard, as the resulting bicycloethers and derivatives exhibited high cetane numbers. While most bulk properties of the bioblendstock met or exceeded targeted thresholds, viscosity and cloud point notably fell outside the expected range; this could be addressed by blending limits and/or through the use of additives that are commonplace in current refinding practices. Identification of a bioblendstock that can be produced economically at scale while improving the performance and emissions characteristics of internal combustion engines positively affects the economy by boosting domestic fuel production and the environment by decreasing harmful emissions and increasing efficiency.

09 BIOMASS FUELS↗

Solid-State Mixed-Potential Electrochemical Sensors for Natural Gas Leak Detection and Quality Control (Final Technical Report)

Mitigation of methane emissions are a critical factor to limiting the impact of the natural gas industry on global climate change. Throughout the period of 2020-2024, the University of New Mexico and its commercialization partner and subcontractor, SensorComm Technologies, Inc. (SCT), have worked together to develop a low-cost Artificial Intelligence (AI)-driven Internet of Things (IoT)-based multi-gas sensor platform for methane emissions detection. In the final year of the project, we extended this work to include hydrogen detection in support of a transition to a hydrogen economy where hydrogen could be transported through existing natural gas infrastructure. Mixed potential electrochemical sensors were first prototyped by ceramic additive manufacturing and then transitioned to conventional ceramic manufacturing tape casting and screen-printing technologies in preparation for mass production. Demonstrated limits of detection of 5 ppm of methane in natural gas and 1 ppm of hydrogen were measured. These limits of detection are among the lowest of solid-state electrochemical sensors that have been reported in the literature or available in the industry. Machine learning algorithms were developed to identify natural gas mixtures with > 98% accuracy level and quantify methane concentrations at 97% accuracy. The presence of hydrogen could also be identified, and its concentration quantified at these accuracy levels. These algorithms were optimized for running on portable computing hardware which enabled > 1 Hz processing rates. A portable packaged IoT system was integrated with the electrochemical sensor in collaboration with SCT. The package consists of readout electronics with < 1 mV resolution, sensor temperature control, and data transmission over cellular wireless and/or Wi-Fi networks. Field testing was performed in two rounds at Colorado State University’s Methane Emissions Technology Evaluation Center (CSU METEC). The first round of testing demonstrated successful measurements of methane from an underground natural gas leak of 20 standard liters per minute (SLPM), which agreed with previously published literature using more sophisticated and expensive analytical equipment. The second round of testing showed that an above ground leak of 2 SLPM of hydrogen could be detected at 32 ft. This project has resulted in six published peer reviewed journal articles, over ten presentations at professional conferences, and one full patent application filed in 2023. Future work on this project includes increased sensitivity, higher production yields, and applications in the hydrogen safety and flare emissions monitoring spaces.

03 NATURAL GAS↗

Equivalency Factors and Mixed Isotope Subcritical Limits [Slides]

Equivalency factors (EF) are coefficients used to express the reactivity of a quantity of a given isotope in terms of an equivalent amount of another isotope’s reactivity. EFs are often used to conservatively determine if a given mixed-isotope system is within previously established limits. These EFs are calculated by taking ratios of established subcritical limits, also called the Rule of Fractions.

07 ISOTOPE AND RADIATION SOURCES↗

Best Practices in Integrated Resource Planning: A guide for planners developing the electricity resource mix of the future

Most states today require regulated electric utilities to file an IRP every 1 to 5 years, and some utilities voluntarily prepare these plans. Planning needs have changed in recent years due to emerging load growth, plant retirements, rising costs, and more extreme weather events – among other factors. In response, Synapse Energy Economics and Lawrence Berkeley National Laboratory produced a joint report, Best Practices in Integrated Resource Planning: A guide for planners developing the electricity resource mix of the future. The guide offers best planning practices for electricity systems undergoing a major transition, but also contains a wealth of practical guidance to develop technically sophisticated, clearer, more effective, and state-of-the-art electric utility resource plans. The guide is for resource planning professionals and stakeholders involved in resource planning processes. This diverse group includes utility personnel tasked with conducting resource planning and making investment decisions, state regulatory commissions that develop planning guidance and oversee the resource planning process, and stakeholders that represent a wide range of interests—utility consumer advocates, environmental groups, industrial customers, local governments, independent power producers, and many other

29 ENERGY PLANNING, POLICY, AND ECONOMY↗