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At least 631 records · Page 35

Incineration system and process

An incineration system includes an inlet channel supplying an inlet stream comprising a waste gas containing at least one volatile organic compound, a waste gas sensor measuring at least one property of the waste gas, an oxidizing gas supply controllably providing oxidizing gas to the inlet channel, an incinerator receiving the inlet stream from the inlet channel, an ignitor initiating combustion of the inlet stream in the reaction zone of the incinerator, and a controller receiving data from the waste gas sensor and controlling flow of oxidizing gas from the oxidizing gas supply into the inlet channel. The spiral heat exchanger defines a reaction zone, an incoming path from the inlet channels to the reaction zone, and an outgoing path from the reaction zone to an exhaust channel. The incoming path and the outgoing path extend in alternating concentric spirals with the incoming path being countercurrent to the outgoing path.

42 ENGINEERING↗

Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry

Polycyclic aromatic hydrocarbons (PAHs) play a major role in the chemistry of combustion, pyrolysis, and the interstellar medium. Production (or activation) of radical PAHs and propagation of their resulting reactions require efficient dehydrogenation, but the preferred method of hydrogen loss is not well understood. Unimolecular hydrogen ejection (i.e., direct C─H bond fission) and bimolecular radical abstraction are two main candidate pathways. We performed a computational study to characterize the role of H ejection, particularly as a driver for radical-centric hydrocarbon-growth mechanisms and particle formation. Electronic structure calculations establish that C─H bond strengths span a broad range of energies, which can be weaker than 30 kcal/mol in some C 9 and C 13 PAH radicals. At T > 1200 K, calculated thermal rates for hydrogen ejection from weak C─H bonds at zigzag sites on PAH radicals are significantly larger than typical H-abstraction rates. These results are highly relevant in the context of chain reactions of radical species and soot inception under fuel-rich combustion conditions. Furthermore, calculated microcanonical rates that include the additional internal energy released by bond formation (e.g., ring closure to yield C 9 H 9 ) yield significantly higher rates than those associated with full thermalization. These microcanonical considerations are relevant to the astrochemical processes associated with hydrocarbon growth and processing in the low-density interstellar environment.

08 HYDROGEN↗

N 2 O Formation Mechanism and Suppression Strategy on Pt Catalysts for NO x Removal from Hydrogen-Internal Combustion Engines

Pt-based catalysts exhibit excellent low-temperature activity in the selective catalytic reduction of NO x with H 2 (H 2 -SCR), but their tendency to form N 2 O poses a significant challenge for practical use. This issue is further complicated by unclear formation mechanisms, hindering the development of more efficient catalysts. This study explored the N 2 O generation mechanisms on Pt catalysts supported by MgO, Al 2 O 3 , SiO 2 , and TiO 2 , aiming to achieve a deep understanding that could advance the Pt catalysts with high NO x conversion and minimized N 2 O emissions. Through systematic kinetics and characterization analyses, the direct influence of the support acidity and reactant dynamics (O 2 and NO) on N 2 O formation was clearly revealed. Notably, the Pt catalysts with strong NO adsorption capacity showed reduced N 2 O generation, highlighting the critical role of NO adsorption sites in the H 2 -SCR process. By incorporation of NO adsorption sites (i.e., MgO, BaO, CeO 2 ) onto Pt/SiO 2 , both the H 2 -SCR efficiency and N 2 selectivity (reduced N 2 O selectivity) were significantly enhanced, effectively reducing the N 2 O emissions through optimized surface NO adsorption. These findings provide a design framework for more selective Pt-based catalysts, advancing H 2 -SCR systems for effective NO x abatement from hydrogen-internal combustion engines, which is a promising carbon-free transportation technology.

36 MATERIALS SCIENCE↗

Simultaneous Thermal Analysis of Anion and Cation Exchange Resins

The decomposition reactions of one anion exchange resin (Bio-Rad AG MP-1) and one cerium-loaded cation exchange resin (DOWEX 50W-X8), both in nitrate form, were analyzed using simultaneous thermal analysis methods. Thermogravimetric analysis, dynamic scanning calorimetry, and evolved gas analysis were deployed in combination to probe the temperature profiles, reaction enthalpies, and off-gases from these resins under process-relevant temperature ranges. Analysis indicates that both resins undergo three clear phases during heating. The first is a dehydration step with prominent off-gassing of water, the second is a decomposition step with evolution of several gaseous species, and lastly is a combustion step with a large release of CO 2 . The temperature at which combustion ends varies slightly between AG MP-1 and DOWEX 50W: combustion completed at ~690°C and ~810°C, respectively. For the DOWEX cation resin, the combustion reaction showed greater sensitivity to the availability of oxygen under the test conditions. Both resins displayed broad exotherms during the combustion step of the decomposition, but the DOWEX cation resin demonstrated a 4.5 times higher specific enthalpy than that of the AG MP-1.

36 MATERIALS SCIENCE↗

Design and performance analysis of a Swirl Pintle injector for a 1 MW th pressurized oxy-coal combustor

Pressurized Oxy-coal combustion has the potential to achieve high thermal efficiency by recovering the latent heat of steam from flue gases and providing options for up to 95% carbon capture. Here, this study proposes a novel burner technology for pressurized oxy-coal combustion and investigates its operability. Three burner versions are designed and tested; no swirl, swirl numbers 0.9 and 1.2 to identify optimum design parameters and performance. A commercially available Dantec Dynamics software is used to conduct the shadowgraph experiments to observe burner performance. Coal water slurry is used as fuel with three different slurry ratios where the coal percentage by weights were 30, 40 and 50. Droplet size, distribution, spray angle and jet breakup lengths are measured and analyzed to quantify the performance. The study found that increasing the swirl number enhanced atomization. Implementing swirlers allowed the jet to spread through faster primary jet separation, thus improving atomization. In addition, higher slurry ratios improved the generation of smaller particles. However, it was also found that excessive increases in oxidizer momentums negatively impact the atomization process by jet shrinkage. The study concluded that operating a pintle burner at 1.2 swirl conditions with a 40/60 slurry ratio produces optimum performance.

42 ENGINEERING↗

Roundtable on Foundational Science for Carbon-Neutral Hydrogen Technologies (Technology Status Document)

This document summarizes the status of carbon-neutral hydrogen production, storage and transport, and utilization. The state of the art in the implementation, limitations, and challenges of these technologies are summarized. Sources of hydrogen are broadly categorized as hydrcoarbons or water and the processes used to convert these sources to hydrogen as catalytic, thermochemical, or electrochemical. Catalytic steam methane reforming of methane is the dominant process today. Other processes have smaller production volumes and the technology is less mature, but are being deployed at increasing rates, most notably water electrolyzers for hydrogen fueling stations. Efficient transport and storage of hydrogen is one of the major challenges facing a hydrogen-based energy economy. This arises in part from its low volumetric energy density necessitating very high pressures or cryogenic temperatures to store sufficient amounts for practical applications. High-pressure compressed hydrogen cylinders are the incumbent hydrogen storage technology for applications such as light-duty fuel cell electric vehicles, for example. The storage of hydrogen in materials or in chemicals is being pursued to address the issues associated with compression, such as parasitic energy loss and weight, size, and cost of storage containers. The complex nature of the chemical and physical processes involved in the uptake, storage, and release of hydrogen has slowed the discovery of suitable hydrogen storage materials. Both small and large-scale storage face the challenge of embrittlement of the storage media by hydrogen. There is a myriad of uses of hydrogen offering the promises of improving the efficiency of various applications and reducing or eliminating CO 2 emissions. These range from direct electrochemical conversion to electricity to power vehicles and grid-level stationary applications to combustion to production of chemicals and commodities. One of the most impactful applications in terms of reduction of CO 2 emissions is fuel cell passenger vehicles and heavy-duty vehicles such as class 8 trucks. The challenges facing widespread deployment of fuel cells, beyond the major hurdle of the lack of a hydrogen distribution infrastructure, are cost and durability, primarily related to the precious metal cathode catalyst and its durability. The other uses of hydrogen from conversion to hydrocarbons, polymer upcycling, and upgrading of bio-oils are at varying stages of maturity and also face fundamental challenges associated with catalytic processes and materials.

08 HYDROGEN↗

Evaluation of a Third Generation Single-Component Water-Lean Diamine Solvent for Post-Combustion CO 2 Capture

Here this study describes a comprehensive evaluation of a recently developed water-lean diamine solvent, N1-(2-ethoxyethyl)-N2, N2-diisopropylethane-1,2-diamine (2-EEDIPEDA), to probe its potential post-combustion CO 2 capture performance. This evaluation includes (1) fundamental sorption characterization such as vapor-liquid equilibria, sorption kinetics and viscosity impacts; (2) continuous capture characterization using laboratory scale flow system using flue gas simulant; as well as (3) technoeconomic analysis of the capture process at industrial scale with projections for critical capture performance metrics. Using this evaluation, we compare the performance of 2-EEDIPEDA to our current leading water-lean amine-based solvent, 2-EEMPA, using the same baseline process plant configuration/pricing. From this comparison, we observe lower total cost of capture as low as $46.8/tonne CO 2 with 2-EEDIPEDA (20% cheaper than CANSOLV), as a direct result of solvent chemistry tuning leading to notable cost savings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

To Derive or Not to Derive: I/O Libraries Take Charge of Derived Quantities Computation

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

Gainaru, Ana↗

Potential for Combined Heat and Power with Carbon Capture and Storage at U.S. Ethanol Facilities

Conference paper presented at 17th International Conference on Greenhouse Gas Control Technologies (GHGT-17), Calgary, Alberta, Canada, October 20–24, 2024. Economic conditions in the United States have positioned ethanol producers as early adopters of industrial CO 2 capture and storage (CCS) from fermentation processes, creating an opportunity to further reduce emissions. Replacing fossil fired energy with biogenic combined heat and power (CHP) coupled with CCS could enable ethanol production to achieve net negative CO 2 emissions, with gasification based CHP better matching ethanol facilities’ heat and power needs than combustion based systems. Pilot scale testing showed that while 100% biomass gasification increased tar formation, cofeeding corn stover with coal and optimizing gasifier configurations offered promising pathways to reduce tar and improve operational performance.

09 BIOMASS FUELS↗

Life Cycle Greenhouse Gas Emissions of Coal-Biomass Co-Firing Power Plants with Carbon Capture and Storage

The United States has set a target to achieve the net-zero economy by 2050. Bioenergy with Carbon Capture and Sequestration (BECCS) is one of the promising negative-emission routes in the mitigation portfolio to help meet this goal. Coal-biomass co-firing with carbon capture and storage (CCS) is a key BECCS technology to realize the carbon mitigation at fossil-fuel power plants. The mitigation potential of co-firing option is affected by numerous critical factors, such as biomass properties, co-firing level, and carbon capture rate. The objectives of the study are to characterize and estimate the life cycle greenhouse gas (GHG) emissions and performance of coal-biomass co-firing power plants with CCS, determine the breakeven co-firing level at power plants necessary to achieve net-zero life cycle emissions, and quantify the variabilities and uncertainties in life cycle emissions. The scope of the life cycle assessment includes the fuel supply, combustion-based power generation, and CO2 transport and storage. A fuel-based life cycle module is developed and embedded in the Integrated Environmental Control Model (IECM), a fossil-fuel power plant modeling tool. This study then applies the enhanced IECM to conduct the process-based life cycle assessment for an array of biomass co-firing scenarios. Deterministic analysis indicates that reaching net-zero life cycle emissions in a biomass co-firing plant without CCS deployment is challenging. Combining biomass co-firing and CCS deployment can significantly lower the overall life cycle emissions of power plants. Net-zero life cycle emissions can be achieved with a 20 wt.% co-firing level and 90% CCS when the Powder River Basin coal is co-fired with energy crops or forestry residues. However, the breakeven co-firing level for net-zero emissions depend on the selected fuel properties. Fuel supply and plant operation are the critical stages influencing the life cycle emissions of power plants with 90% CCS. Deployment of deep CCS beyond 90% CO2 capture can remarkably reduce operational emissions and the breakeven co-firing level. With 99% CCS, the breakeven co-firing rate can be reduced to 12% on average. These findings highlight the trade-offs between technical performance and environmental impact of biomass co-firing at coal-fired power plants and emphasize the role of deep CCS in achieving a net-zero emissions future.

Wu, Wanying↗

The Foundational Industry Energy Dataset: Unit-level Characterization and Derived Energy Estimates for Industrial Facilities in 2017

The Foundational Industry Energy Dataset (FIED) addresses several of the areas of growing disconnect between the demands of industrial energy analysis and the state of industrial energy data by providing unit-level characterization by facility. Each facility is identified by a unique registryID, based on the U.S. Environmental Protection Agency (EPA) Facility Registry Service, and includes its coordinates and other geographic identifiers. Energy-using units are characterized by design capacity, as well as their estimated energy use, greenhouse gas emissions, and physical throughput using 2017 data from the EPA's National Emissions Inventory and Greenhouse Gas Reporting Program. An overview of the derivation methods is provided in a separate technical report which will be linked after publication. The Python code used to compile the dataset is available in a GitHub repository. An updated 2020 version is under development.

Array↗

Collaborative: in situ visual analytics technologies for extreme scale combustion simulations

This project aims to drastically enhance the usability of in situ analysis and visualization for extreme-scale scientific simulations. Current exascale computing capabilities promise to offer greater predictive ability of simulations and to further push the frontiers of science and technology. However, to validate the simulation output at extreme scale, examine the modeled phenomena, and discover previously unknowns from the output data, the output must be reduced or transformed in situ as it is being generated during the simulation such that the amount of data to examine and store is kept to a minimum. Such in situ approaches allow us to process and analyze the data and any embedded geometry to an extent that would be prohibitively expensive, if not impossible, to perform as a post hoc task. While in situ processing has been demonstrated to be a feasible and promising approach, its full potential has not yet been leveraged. In this project, we have developed comprehensive enhancements to in situ technology based on probability distributions in data. Our research focuses on jointly developing new ways of interacting with massive statistical samples while creatively utilizing new state-of-the-art computational resources to push the boundaries of in situ exploration. Moreover, we have developed new time-dependent techniques to enable previously unattainable capabilities in areas such as intelligent simulation steering and precise feature identification. We have experimentally studied our design and implementation at NERSC and OLCF, and are able to leverage existing in situ infrastructures whenever possible. While the exemplar in this project is combustion, many other fields for which turbulent transport is important, e.g., fusion, climate, astrophysics among others, encounter similar issues as simulations scale up to the exascale. This project shows its potential to generate high impact on DOE missions since the resulting technology promises to improve scientists’ ability to rapidly and correctly interpret and tune extreme-scale simulations, leading to new scientific understanding and advancements.

97 MATHEMATICS AND COMPUTING↗

Journal paper

Laser technology is being widely studied for controlled energy deposition for a range of applications, including flow control, ignition, combustion, and diagnostics. The absorption and scattering of laser radiation by liquid droplets in aerosols affects propagation of the laser beam in the atmosphere, while the ignition and combustion characteristics in combustion chambers are influenced by the evaporation rate of the sprayed fuel. In this work, we present a mathematical model built on OpenFOAM for laser heating and evaporation of a single droplet in the diffusion-dominated regime taking into account absorption of the laser radiation, evaporation process, and vapor flow dynamics. The developed solver is validated against available experimental and numerical data for heating and evaporation of ethanol and water droplets. The two main regimes—continuous and pulsed laser heating—are explored. For continuous laser heating, the peak temperature is higher for larger droplets. For pulsed laser heating, when the peak irradiance is close to transition to the boiling regime, the temporal dynamics of the droplet temperature does not depend on the droplet size. With the empirical normalization of time, the dynamics of the droplet shrinkage and cooling are found to be independent of droplet sizes and peak laser intensities.

42 ENGINEERING↗

Numerical Modeling of Laser Heating and Evaporation of a Single Droplet

Laser technology is being widely studied for controlled energy deposition for a range of applications, including flow control, ignition, combustion, and diagnostics. The absorption and scattering of laser radiation by liquid droplets in aerosols affects propagation of the laser beam in the atmosphere, while the ignition and combustion characteristics in combustion chambers are influenced by the evaporation rate of the sprayed fuel. In this work, we present a mathematical model built on OpenFOAM for laser heating and evaporation of a single droplet in the diffusion-dominated regime taking into account absorption of the laser radiation, evaporation process, and vapor flow dynamics. The developed solver is validated against available experimental and numerical data for heating and evaporation of ethanol and water droplets. The two main regimes—continuous and pulsed laser heating—are explored. For continuous laser heating, the peak temperature is higher for larger droplets. For pulsed laser heating, when the peak irradiance is close to transition to the boiling regime, the temporal dynamics of the droplet temperature does not depend on the droplet size. With the empirical normalization of time, the dynamics of the droplet shrinkage and cooling are found to be independent of droplet sizes and peak laser intensities.

42 ENGINEERING↗

Real time trajectory optimization for hybrid energy management utilizing connected information technologies

The disclosure is directed to solving a full trajectory optimization problem in real-time for a hybrid electric vehicle (HEV) such that future driving conditions and energy usage may be fully considered in determining optimal engine energy usage and battery energy usage in real-time during a trip. An electronic control unit of the HEV may be configured to: receive route information for a route to be driven by the HEV; and after receiving the route information, iterating the operations of: measuring a current state of charge (SOC) of the battery; using at least the measured SOC and an initial co-state value stored in a memory, performing a process to iteratively update the co-state value to obtain an updated co-state value; using at least the updated co-state value, computing an updated control value; and applying the updated control value to control a usage of the battery and the internal combustion engine.

Huang, Mike X.↗

Path-Integrated Stereo X-Ray Digital Image Correlation: Resolving the Violation of Conservation of Intensity

In this study, x-ray imaging addresses many challenges with visible light imaging in extreme environments, where optical diagnostics such as digital image correlation (DIC) and particle image velocimetry (PIV) suffer biases from index of refraction changes and/or cannot penetrate visibly occluded objects. However, conservation of intensity—the fundamental principle of optical image correlation algorithms—may be violated if ancillary components in the X-ray path besides the surface or fluid of interest move during the test. The test series treated in this work sought to characterize the safe use of fiber-epoxy composites in aerospace and aviation industries during fire accident scenarios. Stereo X-ray DIC was employed to measure test unit deformation in an extreme thermal environment involving a visibly occluded test unit, incident surface heating to temperatures above 600°C, and flames and soot from combusting epoxy decomposition gasses. The objective of the current work is to evaluate two solutions to resolve the violation of conservation of intensity that resulted from both the test unit and the thermal chamber deforming during the test. The first solution recovered conservation of intensity by pre-processing the path-integrated X-ray images to isolate the DIC pattern of the test unit from the thermal chamber components. These images were then correlated with standard, optical DIC software. The second solution, called Path-Integrated Digital Image Correlation (PI-DIC), modified the fundamental matching criterion of DIC to account for multiple, independently-moving components contributing to the final image intensity. The PI-DIC algorithm was extended from a 2D framework to a stereo framework and implemented in a custom DIC software. Both solutions accurately measured the cylindrical shape of the undeformed test unit, recovering radii values of R = 76.20±0.12 mm compared to the theoretical radius of R theor = 76.20 mm. During the test, the test unit bulged asymmetrically as decomposition gasses pressurized the interior and eventually burned in a localized jet. Both solutions measured the heterogeneous radius of this bulge, which reached a maximum of approximately R = 91 mm, with a discrepancy of 2–3% between the two solutions. Two solutions that resolve the violation of conservation of intensity for path-integrated X-ray images were developed. Both were successfully employed in a stereo X-ray DIC configuration to measure deformation of an aluminum-skinned, fiber-epoxy composite test unit in a fire accident scenario.

47 OTHER INSTRUMENTATION↗

An Analysis of the Potential and Cost of the U.S. Refinery Sector Decarbonization

In 2019, U.S. petroleum refineries emitted 196 million metric tons (MT) of CO 2 , while the well-to-gate and the full life cycle CO 2 emissions were significantly higher, reaching 419 and 2843 million MT of CO 2 , respectively. This analysis examines decarbonization opportunities for U.S. refineries and the cost to achieve both refinery level and complete life-cycle CO 2 emission reductions. Here, we used 2019 life-cycle CO 2 emissions from U.S. refineries as a baseline and identified three categories of decarbonization opportunity: (1) switching refinery energy inputs from fossil to renewable sources (e.g., switch hydrogen source); (2) carbon capture and storage of CO 2 from various refining units; and (3) changing the feedstock from petroleum crude to biocrude using various blending levels. While all three options can reduce CO 2 emissions from refineries, only the third can reduce emissions throughout the life cycle of refinery products, including the combustion of fuels (e.g., gasoline and diesel) during end use applications. A decarbonization approach that combines strategies 1, 2, and 3 can achieve negative life-cycle CO 2 emissions, with an average CO 2 avoidance cost of $\$113$ - $\$477$/MT CO 2 , or $\$54$ - $\$227$/bbl of processed crude; these costs are driven primarily by the high cost of biocrude feedstock.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Direct flue gas capture for algae cultivation and subsequent valorization: evaluating life cycle emissions and costs

Algae cultivation and processing is an important pathway under discussion within the broader CO 2 capture and utilization umbrella. Here, we discuss the results of a life-cycle analysis and techno-economic analysis of a pilot-scale photobioreactor that uses flue gas directly from natural gas or biogas combustion at 3–5% CO 2 concentration. The system requires minimal freshwater use as it has been successfully run with industrial wastewater and has a much smaller areal footprint compared with open pond cultivation. Introducing the flue gas directly to the photobioreactor avoids the need for CO 2 separation and pressurization, which is undertaken in many other algae cultivation systems. For the end-use of the biomass, the default case assumes conversion of algae to liquid fuels via hydrothermal liquefaction. The results indicate that the pilot-scale system has a higher cost, and comparable greenhouse gas emissions compared to pond-based systems, especially as the grid is anticipated to evolve to a lower carbon intensity. The costs of algae biofuel production range from $\$12–16$ per GGE at the current pilot scale. Depending on whether the source of the carbon is fossil or biogenic, the net emissions are 68 g CO 2 e per MJ and −4 g CO 2 e per MJ respectively. If the marine algae species is used instead of the freshwater species, it offers an additional 16 g CO 2 e per MJ carbon fixation in the form of calcium carbonate. The findings point to broadly desirable trends in GHG emissions and costs, while the discussion aims to shed light on areas that could further improve the scalability of the system.

20 FOSSIL-FUELED POWER PLANTS↗