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DOE OSTI2020

Low Temperature Oxidation of Methylpropyl Ether

Ethers are potential high-performance fuels that can be produced from renewable carbon sources such as biomass, but their combustion properties are not clearly understood. The cetane numbers (CN) for ethers, a measure of autoignition tendency, can range from less than 10 to greater than 100, and predictive tools based upon the molecular structures are desirable in order to focus fuel development research. In this study, we used molecular modeling, chemical kinetic modeling, and experimental measurements to understand the important reactions that lead to the autoignition of methylpropyl ether (MPE), a model for ethers containing alkyl chains long enough for intramolecular hydrogen transfer. These reactions are known to be important in the autoignition of alkanes and ethers and we propose to investigate the relationship between alkyl and ether reaction pathways. A reaction mechanism for MPE was created using MIT's Reaction Mechanism Generator (RMG) and G4 quantum calculation results and models were tested using the ChemKin Pro suite of software. Results from atmospheric pressure, flow tube reactor experiments and rapid compression machine (RCM) experiments were used to test the kinetic model and suggest refinements.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Aerodynamic effects on outer ash deposition rates in second generation atmospheric pressure oxy-coal combustion systems

Recent measurements in scenarios representative of second generation atmospheric pressure oxy-coal combustion systems have shown a significant increase in ash deposition rates in comparison to combustion in air. However, the causative mechanisms behind this increase have not been well understood. To fill this void, well-characterized experiments including fuel and deposit particle size distributions (PSDs) were coupled with highly resolved numerical simulations to isolate the aerodynamic effects impacting the deposition process such that mechanisms could be hypothesized. Three combustion scenarios (AIR, OXY27, OXY70) spanning a factor of three variation in flue gas volumetric flow rates were simulated and the deposition characteristics (impaction rates, deposit PSD, temperature, residence times, capture rates) tracked/predicted using a customized deposition module. The measured deposit PSD was significantly different from the PSD of the parent fuel indicating significant physio-chemical transformations (coalescence and particle growth in particular) at play. The use of simplistic modeling approaches (swelling parameter variations) to model particle growth led to inaccurate deposit ash PSD and rate predictions. A more satisfactory agreement between the measurements and simulations was obtained when the functional form of the parent fuel PSD (spread parameter) was modified to conform closely to the deposit PSD while still ensuring the fidelity of temperature and velocity predictions. Based on the measured ash compositions, identical capture criteria were employed across all three scenarios. Here this study further supports the theory that the ash deposition rates in these systems are dominated by aerodynamic effects with the ash PSD playing a dominant role.

42 ENGINEERING↗

DOE OSTI2024

Valuing EV Managed Charging for Bulk Power Systems

When and where electric vehicle (EV) charging occurs has significant implications for power systems supporting widespread EV adoption, especially with high shares of wind and solar generation. This study extends previous works by leveraging detailed simulation models for EV adoption, EV use, EV charging, and bulk power system operations, and by linking them with methods for describing charging flexibility at both the individual vehicle and aggregate levels. This technical potential study focuses on how the value of EV managed charging (EVMC) changes depending on charging flexibility type (within-charging session or within-week scheduling), dispatch mechanism (direct load control or one of several price-based mechanisms), and managed charging participation rate. We show that naively aggregating EV charging flexibility from individual vehicles into megawatt-scale resources grossly overestimates the flexibility of the fleet, because such aggregate models can unrealistically pair, e.g., one already-fully-charged vehicle's ability to increase load with another already-charging vehicle's ability to accept more charge, effectively requesting a charging rate that is infeasible for the latter vehicle. We find per-vehicle bulk system value is highest at low participation rates for all dispatch mechanisms. Factoring in production cost savings, avoided firm capacity savings, and combustion-related power sector emissions savings, we estimate the value of EVMC at low participation rates (5%) to be $33/vehicle-year to $69/vehicle-yr for within-session charging flexibility and $40/vehicle-yr to $120/vehicle-yr for within-week charging flexibility in an envisioned 2038 New England power system and monetary value reported in 2016 U.S. dollars. At 100% participation, per-vehicle value declines to $25/vehicle-yr to $31/vehicle-yr for within-session charging flexibility and to $29/vehicle-yr to $36/vehicle-yr for within-week charging flexibility; however, 100% participation yields the highest total system savings.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Seasonal Variability in Local Carbon Dioxide Biomass Burning Sources Over Central and Eastern US Using Airborne In Situ Enhancement Ratios

We present observations of local enhancements in carbon dioxide (CO 2 ) from local emissions sources over three eastern US regions during four deployments of the Atmospheric Carbon Transport-America (ACT-America) campaign between summer 2016 and spring 2018. Local CO 2 emissions were characterized by carbon monoxide (CO) to CO 2 enhancement ratios (i.e., ΔCO/ΔCO 2 ) in air mass mixing observed during aircraft transects within the planetary boundary layer. By analyzing regional-scale variability of CO 2 enhancements as a function of ΔCO/ΔCO 2 enhancement ratios, observed relative contributions to CO 2 emissions were separated into fossil fuel and biomass burning (BB) regimes across regions and seasons. CO 2 emission contributions attributed to biomass burning (ΔCO/ΔCO 2 > 4%) were negligible during summer and fall in all regions but climbed to ∼9%–11% of observed combustion contributions in the South during winter and spring. Relative CO 2 fire emission trends matched observed winter and spring BB contributions, but conflictingly predicted similar levels of BB during the fall. Satellite fire data from MODIS and VIIRS suggested the use of higher spatial resolution fire data that might improve modeled BB emissions but were not able to explain the bulk of the discrepancy.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

BioSiting Tool (BioSiting) v2

The BioSiting Tool provides a geospatial interface for analyzing bioeconomy resources and infrastructure across the continental U.S. The tool integrates empirical and modeled data from a broad range of sources. Bioeconomy resources mapped in the tool include agricultural residues, forest residues, municipal solid waste streams, food waste, manure, fats, oils and greases and potential yields of energy crops. Infrastructure mapped in the tool includes biorefineries, material recovery facilities, anaerobic digesters, wastewater treatment plants, combustion plants, district energy systems, crude oil pipelines, petroleum pipelines, natural gas pipelines, railways and freight terminals. Additional data layers include environmental justice indicators at the census tract level and carbon dioxide geologic storage potential. Users can select a location on the map, define a buffer radius in kilometers and generate an inventory of all bioecomony resources within the buffer zone. Data from the tool can be downloaded from individual buffer zones, or at the state or national level.

Huntington, Tyler↗

DOE OSTI2023

Extended Low Load Boiler Operation to Improve Performance and Economics of an Existing Coal Fired Power Plant (Final Report)

The overall goal is to improve the performance and economics of existing coal fired power plants by extending low load boiler operation to lower loads than is currently achievable. The objective of this program is to develop and validate sensor hardware and analytical algorithms to lower plant operating expenses (OPEX) for the currently operating pulverized coal utility boiler fleet. Coal fired utility boilers are increasingly under grid dispatch pressure. In some cases, the coal fired cost of generation is noncompetitive with respect to natural gas generation and subsidized renewable sources. To remain profitable and remain fully compliant with existing environmental regulations, the installed coal fired fleet must find technologies which allow it to move into a more flexible cyclic load dispatch model. Today the installed coal fired utility fleet must be cost of generation competitive, fully emissions compliant, and responsive to the variability inherent in renewable energy generation sources. In the Phase I of the project, GE Steam Power, Inc. (GE) performed modeling of different operating scenarios for low load operation using an existing full plant dynamic model developed for a 660MW steam power plant. Sensors and analytic algorithms to enable a stable and steady coal supply for low load pulverizer operation were identified and tested at the Pulverizer Development Facility (PDF) at GE’s Clean Energy Center in Bloomfield, Connecticut. Sensors and analytic algorithms to enable stable combustion for low load operation were identified and tested at the 15 MWth Industrial Scale Burner facility (ISBF) at GE’s Clean Energy Center. A concept was developed to test the sensors and control algorithms, down selected after testing, at a full-scale coal fired power plant. A budget estimate was then developed, and the concept was implemented at an existing utility power plant. The specific objectives of the experimental work were to: • Identify and select sensors and analytic algorithms for monitoring coal pulverizer operation at lower loads to provide stable operation and appropriate coal fineness at lower coal throughput; Identify and select sensors and analytic algorithms for a Boiler Flame Stability Monitor to better balance air and fuel at each burner. This enables a reduction in a coal boiler’s safe low load power level while maintaining stable flame characteristics; Develop a concept in Phase I for low load operation of a full-scale power plant and develop a budget estimate for testing and execute the test plan at an existing plant in Phase II; Validate the capability of the extended low load boiler system to extend the minimum load operating point in a safe and reliable manner on an existing full-scale utility boiler. At the completion of this experimental study, GE has developed a set of sensors and analytic algorithms, down selected after testing, that have the potential to enable safe low load operation of a utility boiler. GE has also identified a host site for testing these identified sensors and analytic algorithms. GE has generated a full set of deliverables that provide sufficient information to proceed with the next step of testing at a host site. This includes a potential host site and budget estimate for concept testing at host site. In the Phase II of the project, a series of field tests were completed to validate the extended low load boiler operation, which consisted of detailed engineering, installation, commissioning, and testing the additional sensors and analytics for the coal-fired combustion system on an existing full-scale utility boiler. The optimization work has been supported by the host plant and endorsed by their engineering and operation staff.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

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↗

DOE OSTI2025

The kinetics of the reactions of ground-state NH with N 2 O and implications for ammonia combustion

Quantum chemistry and canonical transition state theory have been applied to derive rate constants k for reactions of 3 Σ − imidogen with nitrous oxide. 3 channels were quantified. The fastest leads to NNH+NO and may be summarized as k = 2.8 × 10 7 T 1.68 exp.(−23.1 kcal mol −1 /RT) cm 3 mole −1 s −1 . Two much slower pathways lead to N 2 + 3 HNO and spin-forbidden 1 HNO. Modeling of literature data, from an NH 3 /O 2 flame and jet-stirred reactor measurements on dilute NH 3 /N 2 O mixtures, with the new kinetic information suggests that these channels are too slow to consume N 2 O significantly, and confirms that a widely used proposed rate constant for NH+N 2 O overestimates the reactivity.

Marshall, Paul [University of North Texas, Denton,↗

DOE OSTI2024

Kinetic assessment of pulp mill-derived lime mud calcination in high CO 2 atmosphere

The chemical pulping of biomass involves the recycling of calcium through the calcination of lime mud, which is mostly comprised of calcium carbonate (CaCO 3 ). Lime mud decomposes under elevated temperatures to generate calcium oxide (CaO) and carbon dioxide (CO 2 ), the kinetics of which are strongly influenced by the CO 2 partial pressure and temperature. Oxy-fuel combustion and electrified lime kilns for lime mud calcination are intriguing methods to decarbonize this highly polluting operation within the biomass pulping industry. However, the high CO 2 concentration in oxy-fuel and electrified calcination processes alters the kinetics and overall reactivity of lime mud. For the first time, a model-fitting method is used to determine the kinetic parameters for lime mud calcination under a wide range of temperatures (550 °C–1250 °C) and under different concentrations of CO2 (0 %, 15 %, 50 %, and 90 %). A kinetic model is developed that accurately predicts the reaction rates as a function of temperature and CO 2 concentration. The apparent activation of energy for lime mud calcination is elevated under a high CO 2 environment. Relative to inert gas (N 2 , Ar), the temperature window for calcination is much smaller under high CO 2 environments. The presence of Na in lime mud does not seem to affect calcination under a high CO 2 environment. Finally, particle size variation does not have a significant effect on calcination under a high CO 2 environment.

09 BIOMASS FUELS↗

DOE OSTI2026

Rate constants and third-body collision efficiencies for recombination of Na with OH and O2: Implications for flame inhibition by alkali salts

Flame inhibition by alkali metals has implications for solid fuel combustion, fire safety, and a number of industrial processes. While the mechanism of inhibition is fairly well understood, details related to thermodynamic properties and rate constants are still in question. In the present work, the recombination of Na with OH (R5) and O2 (R7), respectively, was characterized theoretically, and the implications for modeling laminar premixed hydrogen flames doped with sodium species were examined. Third-body collision efficiencies and low-pressure-limit rate constants were obtained using newly fitted ab initio-based potential energy surfaces, classical trajectories, and one-dimensional master equation calculations. The results are consistent with available experimental results and aid in the present modeling study by providing rate information for bath gases and conditions that remain unexplored experimentally. Chemical kinetic modeling of relative Na and absolute H and OH profiles in H2-fueled laminar, premixed flames doped with a sodium salt shows that the most important radical removal cycle is the sequence Na + OH (+M) → NaOH (+M) (R5), NaOH + H → Na + H2O (R12), even under oxidizing conditions. A secondary cycle, Na + O2 (+M) ⇄ NaO2 (+M) (R7), NaO2 + OH → NaOH + O2 (R14), is less important due to the low thermal stability of NaO2. In most flames, reaction R7 is partially equilibrated, and reaction R14 becomes rate-limiting for the second cycle. The flame analysis supports a lower value of k14 than indicated by recent work on KO2 + OH, but more work is required to confirm this.

Jasper, Ahren W.↗

DOE OSTI2024

Enhancing Molecular Isotope Detection with a Chirp Tuned Optical Centrifuge

This paper gives a brief experimental overview on creating a chirp-tunable optical centrifuge with the goal of amplifying the isotope shift of a given molecule. Results for this experiment were recorded with a CO 2 plume as the probed material. Beyond amplification of the isotope shift, this technology could be modified to alter magnetic field characteristics of common molecules as well as simulating high temperature gases found in combustion environments. Our specific design uses double mirror and grating stretcher and will include a unique tuning feature for customization of the beam’s red and blue components' temporal chirp, allowing for quick reactivity to varying task requirements. The design and parameters will be discussed, as well as the methods used to model the optical centrifuge. Although this experiment is ongoing, results have been gathered previously that display the efficacy of the optical centrifuge. For the probed CO 2 sample, Raman Shifts centered around a wavenumber of 60 and 275 were recorded with durations of 1000 and 800 picoseconds, respectively.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Integrated multimodel analysis reveals achievable pathways toward reliable, 100% renewable electricity for Los Angeles

Climate change has prompted many communities to set targets for carbon-free power supplies, but they often lack data-driven strategies to achieve them. We present a comprehensive analysis of an entirely renewable electric power system that can maintain operating reliability and resource adequacy using detailed models of the city of Los Angeles power grid. In consultation with the operating utility, the Los Angeles Department of Water and Power (LADWP), and the local community, we develop four supply scenarios across three demand projections to analyze which types of infrastructure and operational changes would achieve reliable electricity at least cost. We find that a reliable, 100%-renewable power system yielding more than $1 billion annually in health and climate co-benefits is achievable. Solar can supply most future energy needs, while combustion turbines that use renewable, storable carbon-neutral fuels are key to maintaining reliability. This study provides a replicable methodology that other jurisdictions globally can follow.

14 SOLAR ENERGY↗

DOE OSTI2024

Computational Modeling of CO2 Capture By Novel PIM-RU in a Fluidized Bed Riser

The interest in carbon capture, storage, and utilization (CCUS) has increased significantly in the past few decades as it can help mitigate the threat of global warming caused by substantial increase in CO2 emissions due to anthropogenic activities. Although several CO2 capture technologies have been developed, porous solid sorbents, which adsorb CO2 by physisorption, are considered promising candidates for post-combustion CO2 capture because of the easier recovery of adsorbed CO2 and high material stability. Some prominent types of porous solid sorbents are metal-organic frameworks (MOFs), Zeolite, mesoporous silica, and polymer-based sorbents (e.g., polymers with intrinsic microporosity or PIM). Oak Ridge National Laboratory (ORNL) recently developed a novel PIM-based sorbent, referred to here as PIM-RU. The main objective of this work is to investigate the CO2 capture performance of this sorbent using computational fluid dynamics (CFD). While process configuration and reactor design are open questions, a fluidized bed riser was selected as the contactor type for this study.

Aziz, Hossain↗

DOE OSTI2024

Evaluating the Impact of Off-Design CHP Performance on the Optimal Sizing and Dispatch on Hybrid Renewable-CHP Distributed Energy Resources

The maturation of distributed energy resources (DER) has prompted the exploration of their deployment in commercial building applications due to their potential to supply energy at lower costs and emissions rates compared to centralized generation. While several software tools exist for evaluating the techno-economic potential of integrated renewable energy and combined heat and power (CHP) systems for distributed generation applications, many suffer from poor accuracy in capturing off-design (part load and changes in ambient air temperature and pressure) performance characteristics of microturbines, combustion turbines, or internal combustion engines. Thus, this paper presents a methodology for integrating these off-design characteristics in the mixed-integer linear program within REopt, a hybrid DER screening tool. The economic impact of the CHP off-design performance is observed through several application studies of various hybrid system configurations in different climates. Each study indicates how CHP off-design performance influences optimal sizing and dispatch decisions and therefore overall system economic value. We observe through case studies that modeling without the off-design effects, depending on the CHP prime mover and site, can result in Net Present Value predictions of hybrid systems that can be overoptimistic in frequently hot climates (up to 52%), too conservative in frequently cold climates (up to 11%), or unaffected (+/-1%) in temperate climates. Cases also highlight several advantages of hybrid systems relative to non-hybrid systems such as total economic value and the systems' ability to mitigate potentially negative consequences attributed to off-design performance.

ambient de-rate↗

DOE OSTI2024

Hydrogen Infrastructure Analysis for the Port Applications [Slides]

The International Maritime Organization has committed to 50% reduction in GHG emissions by 2050 worldwide as of 2023. This analysis includes performing an inventory and modeling efforts to understand the energy, equipment and cost requirements to support decarbonization of cargo handling and shore power at U.S. Ports, along with assessment of zero- and near- zero emission fuel supplies at or near U.S. ports focused upon Hydrogen technologies. Initial market assessment for ocean going vessels for harbor support and ocean-going vessels is explored. An energy analysis is performed on the port system using a holistic approach and considering the port as an entire ecosystem that functions as a transportation and energy node. Presently, a comprehensive view is lacking for future analysis efforts, this analysis seeks to address this gap in data by evaluating four representative port types and the potential for utilizing hydrogen for the maritime industry. Every port is different, but broadly they could be bracketed into reference cases with scaling factors for the relative size of the port operations. These reference ports are for future use, potentially as baselines for analysis and development of demonstration programs. An equipment inventory for each reference port type (container, bulk, breakbulk, and inland waterway) is presented. A comparative analysis of fuel cell electric and battery electric equipment is conducted based on the following criteria: technology readiness level, refueling/charging time, operational range, energy consumption, and fuel cost savings compared to baseline internal combustion engine equipment. The tradeoffs and synergies between two alternative powertrains is highlighted. Based on energy and infrastructure analysis, average and high equipment utilization profiles across different port types is identified and quantified baseline fuel and electricity demand for various decarbonization scenarios. Based on the portfolio of equipment converted to fuel cell electric, the estimates of initial capital investment are provided for hydrogen refueling stations across ports. An energy demand model is developed that predicts well the all-electric cargo handling equipment annual energy consumption for ports with annual tonnage under 2 million twenty-foot equivalent units (TEUs). The model is a good rubric to follow for further energy demand models that can create a scalable solution to understand the energy needs of cargo handling equipment, whether they are all-electric, hydrogen fuel cell, or powered by another fuel-type. Zero and near-zero emission fuel supply at ports is evaluated looking into the characteristics of hydrogen, ammonia, and methanol as an alternative fuel, as well as the bunkering status. The readiness of reference ports to produce ammonia or methanol and bunker the fuel is examined based on the framework developed by the Global Maritime Forum and Rocky Mountain Institute.

08 HYDROGEN↗

DOE OSTI2024

Process Design and Techno-Economic Analysis of the Modular Staged Pressurized Oxy-Combustion (SPOC) Power Plant for Biomass

This work describes the process design and techno-economic analysis (TEA) of the modular SPOC power plant for biomass firing and coal-biomass co-firing. Two Rankine cycles were considered: a supercritical steam cycle (242 bar, 593°C, 593°C) with 550 MWe net output and a subcritical cycle (166 bar, 566°C, 566°C) with 200 MWe net output. For both cases, 95% carbon capture was modeled, and hybrid poplar biomass was chosen to generate carbon-negative power. In addition, the supercritical 500 MWe case included a 25% biomass co-firing (carbon neutral) case. For both cycles, a 100% Powder River Basin coal firing case was used for comparison purposes. In the SPOC process, oxygen is produced via a cryogenic air separation unit (ASU) and the heat generated from the compression of air is integrated into the steam cycle and utilized for boiler feed water pre-heating. Unique to the SPOC process, the boilers are pressurized and arranged in a series-parallel configuration, with minimized flue gas recirculation. The flue gas is cooled and scrubbed in the direct-contact cooler (DCC) column, and the moisture in the flue gas is condensed, leaving the bottom of the DCC at a sufficiently high temperature such that it can be used for boiler feed water pre-heating, improving plant thermal efficiency. Following drying and purification, CO2 in the flue gas is at the purity required for storage or utilization. The performance data were obtained from process modelling via Aspen Plus®. The stream data from Aspen Plus® were used as an input for the AACE Class 5 cost study. Ultimately, the capital costs, Levelized Cost of Electricity (LCOE), and cost of CO2 captured and avoided were obtained. The HHV efficiency of the carbon negative 550 MWe supercritical SPOC case (34.8%) was clearly above those reported by NETL for the BECCS baseline cases of supercritical pulverized coal with capture (B12B, 31.5%) and the 49% biomass co-firing case with capture (PA3, 29.2%). The HHV efficiency of the carbon-negative subcritical plant is also higher than the subcritical baseline PC plant with capture (case B11B.95) presented by NETL (32% vs 29.7%). The LCOE for the SPOC 100% biomass case was similar to the LCOE for the BECCS 49% biomass with carbon capture case ($147/MWh), and the SPOC carbon neutral case LCOE was lower ($110/MWh) than the cost for the NETL baseline SC coal firing case with 90% carbon capture ($114/MWh).

Magalhaes, Duarte↗

DOE OSTI2025

A Geometric Volume of Fluid-Based Multiphase Flow Solver Extension to the Reacting Flow Solver, PeleLM

A new algorithm is presented to simulate multiphase flows with surface tension in a pathway for spray combustion simulation. The algorithm combines capabilities from two open-source packages, including the interface reconstruction library (IRL), a library of computational geometry routines to enable the volume of fluid (VOF) method, and PeleLM, a solver for the reacting Navier-Stokes equations. Additionally, surface tension is implemented using the continuum surface force (CSF) model with an improved height function technique in the volume fraction field. Spurious errors in volume fraction arising from our combined strategy are corrected through a topology-based method that improves both numerical stability and accuracy. Multiple validation simulations are conducted, including (i) translations and rotations of Zalesak's disk, (ii) a stationary circular droplet with surface tension, (iii) an oscillating elliptical droplet, and (iv) three-dimensional deformation of a spherical droplet. Results indicate that the combined scheme retains the favorable properties of each of the component algorithms.

42 ENGINEERING↗