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At least 775 records · Page 43

Fuel-air mixing in motored CFR engine at research octane number (RON) relevant condition

This paper presents a three-dimensional (3-D) computational fluid dynamics (CFD) study of a motored cooperative fuel research (CFR) engine at research octane number (RON) relevant condition. The boundary conditions for 3-D simulations were generated with a one-dimensional GT-Power model. For the first time in literature, a carburetor was added to a virtual CFR engine model with 3-D CFD. Therefore, the proposed setup can simulate the fuel and thermal stratifications inside the engine cylinder with realistic detail. The transient simulations in this work were performed within the Reynolds-averaged Navier-Stokes (RANS) framework with a Realizable k-ε turbulence model. Major conclusions from the present work are: (1) The in-cylinder flow of the CFR engine is swirl-dominated due to the existence of the intake valve shroud. (2) There is a significant amount of liquid droplets entering the cylinder during the intake stroke. The maximum instantaneous amount of liquid for 50% PRF 87 (containing 87% iso-octane and 13% n-heptane (v/v)) and 50% ethanol mixture is indicated to be around 26% of total injected fuel mass. (3) The heat of vaporization (HoV) of the fuel is responsible for creating both temperature and charge stratification inside the cylinder.

33 ADVANCED PROPULSION SYSTEMS↗

Repetitively pulsed nanosecond discharge plasma decay in propane–oxygen gas mixture in the presence of a heating electric field

Plasma decay in the afterglow of a repetitively pulsed nanosecond discharge in a stoichiometric propane–oxygen mixture was experimentally investigated when a weak heating DC electric field was applied and in its absence. The discharge was ignited at room gas temperature and a pressure of 1–2 Torr and was characterized by low specific energy inputs (<0.004 eV per molecule in one pulse). Using microwave interferometry, the temporal evolution of the electron density during plasma decay was studied, and the effective recombination coefficients were obtained from data processing. It was shown that the rate of plasma decay behaved in a non-monotonic manner with increasing degree of propane oxidation; at first the decay rate grew, then passed through a maximum, fell and saturated in the limit of a large (~2000) number of pulses. In this limit, the effect of the heating DC electric field on the plasma decay decreased with approaching chemical equilibrium. Numerical simulation of the observed effects was performed for low and high oxidation degrees of propane taking into account changes in the composition of positive ions in the plasma. Good agreement was obtained between measurements and calculations of the electron density during plasma decay in these cases. Here it was shown that the formation of cluster ions in the discharge afterglow plays a fundamental role. The plasma decay was controlled by electron recombination with hydrocarbon cluster ion at low oxidation degree of propane and with water cluster (hydrated) ions at high oxidation degree. A hypothesis was proposed to explain the observed nonmonotonic behavior of the plasma decay rate with an increase in the propane oxidation in the discharge, based on the formation of hydrated hydrocarbon ions C x H y + (H 2 O) k at moderate oxidation degrees.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Plasma assisted NH 3 /H 2 /air ignition in nanosecond discharges with non-equilibrium energy transfer

Ammonia (NH 3 ), with its high energy density and easiness to store and transport as a hydrogen carrier, has become a promising alternative green fuel. However, its adoption in power generation is hindered by challenges such as low burning velocity, slow low-temperature oxidation, high NO x emissions, and ignition difficulty. Here, this work computationally investigates the effects of non-equilibrium energy transfer by nanosecond discharges on NH 3 ignition and flame propagation in an NH 3 /H 2 /air flow at 700 K and 1 atm. The simulation results demonstrate that NH 3 /air mixtures require a large ignition energy due to their large critical ignition radius. It is shown that adding 30 % hydrogen significantly reduces the critical ignition radius and minimum ignition energy. Two-dimensional modeling further shows a non-monotonic dependence of ignition kernel volume on the applied voltage and reduced electric field. The optimum ignition enhancement occurs at 200 Td where the generation of electronically excited species and radicals including N 2 (B), O( 1 D) and OH becomes most efficient. Higher voltages divert electron energy toward ionization, which makes it less effective for NH 3 ignition. The study also identifies an optimal electrode gap size for a given pulse energy. Smaller gap sizes increase deposited energy density, raising temperature and radical concentrations. However, excessive reduction of the gap distance reduces flame propagation speed due to the flame stretch effect in rich mixtures with the effective Lewis number greater than unity. A nonlinear relationship between pulse repetition frequency and ignition kernel volume is observed in a nanosecond pulsed high frequency discharge (NPHFD). An optimal frequency range of 200 kHz to 2 MHz is found when two pulses are used. In addition, an optimal number of pulses exists for each pulse repetition frequency, with higher frequencies requiring more pulses to maximize the overlap region. These findings provide critical insights on developing controlled plasma discharge techniques for efficient NH 3 ignition in reactive flows within internal combustion engines and gas turbines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Spontaneous Raman–LIF–CO–OH measurements of species concentration in turbulent spray flames

This paper presents new measurements of species concentrations, temperature and mixture fraction in selected regions of a turbulent ethanol spray flame. The line-Raman–LIF–COsingle bondOH setup developed at the Sandia's Combustion Research Facility is utilised to probe regions of a spray flame where laser breakdown of liquid droplets is avoided and the remaining interferences can be corrected. The spray flame is stabilised on the piloted Sydney needle spray burner, where axial translation of the liquid injecting needle in the air-blast stream can transition the spray from dilute to dense. The solution to obtaining successful measurements is found to be multifaceted and includes: the appropriate selection of flame conditions; high sensitivity of the Raman detection system permitting reduced laser energies; development of a pre-processing algorithm to reject strong droplet interferences; and application of the hybrid matrix inversion method combined with wavelet denoising to account for interference corrections and noise at the very low signal levels obtained. Unique and necessary for the successful measurements reported in this paper, a pre-processing algorithm is outlined that removes data points corrupted with strong interferences from droplets. These interferences arise from a range of sources, but the most intense are due to the laser interaction with surrounding mist or liquid fragments, such that measurements near the jet centreline are corrupted and hence discarded. Reliable measurements of mixture fraction, temperature obtained from the sum of the species number densities, and species mole fractions are reported for regions in the flames sufficiently far from the centreline. The paper demonstrates the feasibility of the judicious use of Raman scattering in turbulent spray flames, the results of which will be extremely useful for validating numerical simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hestia-SWIFL: hourly anthropogenic fossil fuel CO2 and heat on the 2km WRF grid, version 1.1

The Hestia-SWIFL version 1.1 anthropogenic heat (AH) and fossil fuel CO2 (FFCO2) emissions data product represent emissions due to the combustion of fossil fuel and cement production within the state of Arizona from 2019 to 2022. This product was developed as part of the Southwest Urban Corridor Integrated Field Laboratory (SW-IFL) project, which aims to provide new knowledge and tools that address extreme heat, air quality, climate change and related urban environmental issues by integrating high-resolution observations, modeling, and civic engagement. The emissions are generated using a bottom-up/engineering approach and are tied to results generated by the Vulcan Project version 4, an effort to quantify space/time-resolved FFCO2 & AH emissions for the entire United States landscape. A large number of data sources are combined to best estimate the emissions at fine scales such as air quality emissions data, traffic flow data, building information, sociodemographic information, and fuel statistics. The AH product provides emissions for two emissions sources (transportation and point source emissions) in units of Watts per hour per square meter (W/m2) per year (annual files) or per hour (hourly files). The FFCO2 product provides emissions from nine individual emission sectors as well as the total, and in units of tons of carbon (tC) per grid cell per year or per hour. The output made available here places the native spatial resolution of the Hestia FFCO2 & AH emissions data product (points, lines, and polygons) into a regularized 2km x 2km grid at hourly and annual temporal resolutions, and stored in netCDF files. The exact spatial extent is defined by the ASU Weather Research Forecast (WRF) simulation grid. All data are processed using R/Python pm high-performance computing system. 2-27-2026 updates: Bugs in airport hourly profile (both AH and FFCO2) and building spatial patterns (FFCO2 only) were fixed. Hourly emissions are reprocessed for all years to reflect those changes.

54 ENVIRONMENTAL SCIENCES↗

Computational screening of fly ash zeolite sorbents for boric acid removal

In the United States, many impoundments at coal-fired power plants contain elevated contaminants like arsenic, boron, barium, and selenium. Zeolites synthesized from fly ash show promise as sorbents for these contaminants. However, optimizing sorption capacity is challenging due to numerous possible topologies, silicon to aluminum (Si/Al) ratios, and cation types. In this study, molecular simulations are used to design cationic zeolites for boric acid adsorption. Force field models based on quantum mechanical calculations (PBE + D2) for Na-, Ca-, Mn-, and Fe-exchanged chabazite and LTA are presented. The new D2FF force fields reproduce DFT energies with about half the error of UFF. Zeolite performance depends on Si/Al ratio and cation type, with low Si/Al ratio chabazite (CHA) and phillipsite (PHI) zeolite frameworks exchanged with Ca 2+ or Na + /Ca 2+ mixtures showing the highest adsorption. In conclusion, these findings suggest tailored fly ash-derived zeolites could provide effective boron removal from leachate ponds.

CCR impoundment↗

Understanding how chemical structure affects ignition-delay-time $\phi$-sensitivity

$\phi$-sensitivity is the change in ignition delay time (IDT) with respect to the fuel-to-air equivalence ratio ($\phi$). High $\phi$-sensitivity is a desirable fuel property for applications in advanced compression ignition and multi-mode engine designs. Understanding how $\phi$-sensitivity depends on chemical structure is essential for selecting promising biofuels from the ever-growing list of proposed candidates. Here, we investigate the effect of chemical structure on $\phi$-sensitivity with experiment, simulation, and theory. Experimental Advanced Fuel Ignition Delay Analyzer (AFIDA) measurements for 2,4-dimethylpentane and diisopropyl ether provide evidence that branching and functional groups strongly impact $\phi$-sensitivity. Further insights into this dependence are obtained with 0-D kinetic simulations with existing mechanisms for n-pentane, diethyl ether, 3-pentanone, n-heptane, 2-methylhexane, 2,4-dimethylpentane, and 2,2,3-trimethylbutane. Quantum mechanical (QM) G4 calculations of low-temperature reactions help explain the observed experimental and simulation trends. Specifically, these QM calculations provide theoretical estimates of the ketohydroperoxide (KHP) dissociation rates, the HO 2 formation rates from peroxy radical (ROO), and the “cross-over” temperatures, i.e., the temperature at which ROO dissociation is favored compared to hydroperoxyl radical (QOOH) formation. Each of these reaction rates is compared to the n-alkane reference point to determine the impact of branching and different functional groups. Although kinetic mechanisms typically assume that KHP dissociation rates are invariant of chemical environment, our QM results suggest that this rate can span a range of roughly two orders of magnitude. We also discuss the importance of including the peroxy-hydroperoxy (OO-OOH) hydrogen transfer reaction for branched ethers. Finally, the insights gained assist in proposing a highly $\phi$-sensitive compound, namely, isopropyl propyl ether.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Connected and Learning Based Optimal Freight Management for Efficiency

The management of the future heterogenous fleet is a complex decision-making problem. The heterogenous fleet is emerging as decarbonization technologies are deployed by fleets toward lowering the freight operation emissions in Medium and Heavy-duty vehicles. Traditionally, in fleets characterized by a homogeneous Diesel Internal Combustion Engine (ICE) powertrain, the process of fleet planning and operational optimization unfolds sequentially without the necessity to account for powertrain and vehicle-specific characteristics during dispatch decisions. Fleets with trucks less than 5 years old tend to maintain stable vehicle efficiency with minimal operational reliability risks for fleet managers. However, the landscape changes with the incorporation of emerging powertrain technologies, which lack extensive operational data and service experiences. This includes technologies like hybrid, Electric, Fuel Cell, or alternative fuel ICE. Operational decisions for fleets featuring heterogeneous powertrain technologies and facing limited access to alternative fueling and charging stations become intricate, requiring careful consideration and optimization at each dispatch. The difference in efficiency characteristics of emerging technologies, their range limitations, and the restricted availability of charging/alternative fueling infrastructure, coupled with sensitivity to driving conditions (e.g., EV range reduction in low temperatures) and their impact on component aging (such as batteries), become pivotal factors influencing the reliable and efficient freight transportation. To make the path toward low emission freight transportation efficient and reliable, an AI-assisted fleet management software is developed in this project to help fleet managers in optimizing both adoption of emerging powertrain decarbonization, connected and automated technologies and also operating the fleet after such technologies are deployed as schematically. Freight transportation requirements are different depending on the cargos to be shipped, customer requirements and regions of operations. This further highlights the need for software and digital solutions to tailor deployment and operation of emerging powertrain, connectivity, and automation technologies toward the specific fleet operation requirements. The fleet management optimizer was also integrated with a model of the fleet to simulate the operation of the fleet over 1 year of the baseline fleet operation (250,000+ shipments) indicating the significance of day-to-day variations on emissions and energy consumption of a freight transportation fleet. The results demonstrate ≥20% improvement in freight efficiency in terms of WTW CO2 per ton-mile of cargo shipments while all fleet operation constraints are enforced, and the cost (CapEx and OpEx) is minimized.

33 ADVANCED PROPULSION SYSTEMS↗

Effects of radiative heat loss on extinction limits of counterflow premixed ammonia-air flames

The effect of radiative heat loss on counterflow premixed ammonia-air flames has been investigated as a function of equivalence ratio and system pressure. Non-adiabatic counterflow premixed flame simulations incorporating detailed chemistry, transport, and radiative heat transfer in the optically thin limit have been employed to elucidate important underlying physics and extinction characteristics. Similar to methane-air flame systems, non-adiabatic counterflow premixed computations show that the combined effects of positive flame stretch, sub-unity Lewis number, and radiative heat loss lead to the extension of the lean flammability limit for ammonia-air flames, revealing a C-shaped curve near the lean flammability limit that exhibits both radiation-induced and stretch-induced extinction states. Here, the computations compare favorably with the experimentally determined extinction stretch rate values for the stretch-induced extinction states over a wide range of equivalence ratios at different pressures up to 5 atm. A novel feature sensitivity analysis has also been developed to highlight important sensitive reactions for the stretch- and radiation-induced extinction states. Furthermore, the controlling chemistry at the dual-extinction states and at varying pressures are compared and discussed.

10 SYNTHETIC FUELS↗

Computational fluid dynamics analysis of char conversion in Sandia’s pressurized entrained flow reactor

Design and analysis of practical reactors utilizing solid feedstocks rely on reaction rate parameters that are typically generated in lab-scale reactors. Evaluation of the reaction rate information often relies on assumptions of uniform temperature, velocity, and species distributions in the reactor, in lieu of detailed measurements that provide local information. This assumption might be a source of substantial error, since reactor designs can impose significant inhomogeneities, leading to data misinterpretation. Spatially resolved reactor simulations help understand the key processes within the reactor and support the identification of severe variations of temperature, velocity, and species distributions. In this work, Sandia’s pressurized entrained flow reactor is modeled to identify inhomogeneities in the reaction zone. Tracer particles are tracked through the reactor to estimate the residence times and burnout ratio of introduced coal char particles in gasifying environments. The results reveal a complex mixing environment for the cool gas and particles entering the reactor along the centerline and the main high-speed hot gas reactor flow. Furthermore, the computational fluid dynamics (CFD) results show that flow asymmetries are introduced through the use of a horizontal gas pre-heating section that connects to the vertical reactor tube. Computed particle temperatures and residence times in the reactor differ substantially from the idealized plug flow conditions typically evoked in interpreting experimental measurements. Furthermore, experimental measurements and CFD analysis of heat flow through porous refractory insulation suggest that for the investigated conditions (1350 °C, <20 atm), the thermal conductivity of the insulation does not increase substantially with increasing pressure.

47 OTHER INSTRUMENTATION↗

Front-End Engineering Design (FEED) Study for a Carbon Capture Plant Retrofit to a Natural Gas-Fired Gas Turbine Combined Cycle Power Plant (2x2x1 Duct-Fired 758-MWe Facility with F Class Turbines)

A comprehensive front-end engineering design (FEED) study has been undertaken by Bechtel National Inc. (Bechtel) for locating a post-combustion capture and compression (PCC) unit at Panda’s Sherman natural gas–combined cycle (NGCC) power plant in Sherman, Texas. This is described in the unredacted FEED Study report (Attachment 1) with all supporting documents, numbering over 150. The Study Report is publicly available. Sizing of the PCC plant is based on treating an amount of flue gas equivalent to that produced when generating 420 MW, which is approximately 68% of the total flue gas emitted by the NGCC power plant operating at guarantee condition with duct burners off. A reduced power plant capacity factor was used for sizing the PCC plant because the gas turbines at the site often operate at reduced load due to the high penetration of renewable power in the ERCOT region. The cost of carbon capture is primarily driven by capital cost (and therefore is highly sensitive to capacity factor). Sizing the capture unit so that when used it is nearly always operating at full capacity is critical to the economic viability of the proposed investment.

03 NATURAL GAS↗

Advanced Anode for Internal Reforming and Thermal Management in Solid Oxide Fuel Cells

Solid oxide fuel cell (SOFC) is an efficient and clean electrical power generation system compared to conventional combustion based technologies with energy efficiency reaching as high as 85-90% in co-generation mode (electricity and heat). Other advantages of SOFCs are hybridization, modularity of construction, small CO 2 foot print per kWh of generated electricity and fuel flexibility. Hydrocarbons present in the gaseous fuel is utilized in SOFCs by internal or external reforming. There are two different internal reforming concepts: Direct Internal Reforming (DIR) and Indirect Internal Reforming (IIR). For DIR operation, the endothermic reforming reaction and the exothermic reaction from the oxidation reaction are operated together in the single unit eliminating the requirement for a separate fuel reformer. This configuration also simplifies the overall system design, making SOFC more attractive and efficient means of producing electrical power. The main advantage of the DIR type of operation is that the H 2 or CO consumption by the electrochemical reaction could directly promote the conversion of methane at the anode side of the fuel cell resulting in high conversion and high efficiency. The DIR operation, however, requires an anode material that has desired dual catalytic (hetero and electro) properties for reforming reaction and electrochemical reactions. The anode materials also need to remain resistant to carbon formation at the operating temperature and atmosphere with stable cell performance. Another requirement is to match the reforming reactions and electrochemical reactions to avoid local cooling or overheating, which can result in mechanical failure due to thermally induced stresses. Direct internal reforming (DIR) of hydrocarbon fuels simplifies the overall SOFC system design making it more attractive and efficient for producing electrical power. Low cost alloy anodes for distributed internal reforming of methane and other hydrocarbon fuels offer increased fuel-flexibility, reliability, and long term performance stability of solid oxide fuel cells (SOFC). The research program examined modification of the chemical compositions and microstructure of high entropy alloy (HEA) anode materials using thermochemical calculations and process simulation and modeling to achieve distributed reforming over the entire anode to eliminate hot zones. Cell fabrication and testing of the HEA anodes using button cell configuration has been performed to demonstrate the advantages of new anode over traditional Ni-YSZ anodes for distributed reforming and carbon free operation. Technical accomplishments include identification and synthesis of HEA carbon-resistant anode, demonstration of reduction in reforming rate confirmed by GC and modelling data validating effectiveness for thermal management in cell/stacks, electrochemical testing of HEA anode in single cell (HEA-GDC||YSZ||LSM-YSZ) and Characterization of pretest and posttest anode materials by TEM and SEM-EDS confirming carbon-free operation.

30 DIRECT ENERGY CONVERSION↗

Pressure-dependent kinetics of cyclopentene consumption

Recent experiments have uncovered deficiencies in the ability of current kinetic models for cyclopentane combustion to predict species profiles as a function of O2 concentration. One likely source of these discrepancies flows from the limited availability of relevant kinetic data for key functionalized intermediates, requiring the use of distant analogies to estimate their rates. This work fills this gap for cyclopentene, the most prominent C5 intermediate in low-temperature cyclopentane combustion. Ab initio transition-state-theory based master equation methods are used to calculate pressure-dependent rate constants across four potential energy surfaces (C5H8 + OH, C5H8 + HO2, C5H7, and C5H7 + O2). Potential energy surfaces are characterized at the CCSD(T)-F12/cc-pVDZ-F12//revDSD-PBEP86-D3BJ/def2-TZVPP level of theory. Pressure-dependent rate constants and branching fractions are determined via 1D master equation calculations. The results are used to analyze the competition for radicals between cyclopentene and cyclopentane in the intermediate temperature region, and to identify the dominant pathways flowing from these initiation channels. On the OH initiation surface, we find good agreement with recently published experimental rate constants at high temperature, and we elucidate the complex temperature dependence below 800 K, where 𝜋𝜋 addition becomes prominent. On the HO2 initiation surface, we find an interesting alternative route to bicyclic ether formation via well-skipping over the HO2 adduct well. On the cyclopentenyl radical surface, the major product is cyclopentadiene plus H. On the cyclopentenyl + O2 surface, we find that resonance stabilization largely prevents the allylic radical from undergoing oxidation, whereas the alkylic radical has a somewhat elevated propensity for oxidation pathways relative to cyclopentyl.

ab initio calculations↗

(Photo)Electrocatalytic CO 2 Reduction at the Defective Anatase TiO 2 (101) Surface

Excessive carbon dioxide (CO 2 ) emissions by combustion of fossil fuels are linked to global warming and rapid climate change. One promising route to lowering the concentration of CO 2 in the atmosphere is to reduce it to useful small molecules via photoelectrocatalytic hydrogenation, which would enable solar energy storage with a zero-carbon emission cycle and perform a more efficient separation of the photogenerated electron and hole pair than pure photocatalysis. Indeed, photoelectrocatalytic CO 2 reduction has been an intense focus of research. Using the density functional theory (DFT), we studied the CO 2 reduction reaction on the defective anatase TiO 2 (101) surface, at both the solvent/catalyst and the electrolyte/catalyst interfaces. The analysis of the electronic structure of the surface shows a contrast between the solvent/catalyst and the electrolyte/catalyst interfaces, which results in the two corresponding catalytic cycles being distinct. Furthermore, our study explains at the electronic and mechanistic levels why methanol is the main product in the presence of the electrolyte and why the overpotential is not only controlled by the reaction process but also by the diffusion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pilot Testing of a Highly Efficient Pre-combustion Sorbent-based Carbon Capture System

TDA developed and demonstrated a highly efficient pre-combustion carbon capture system. The overall objective of this work was to develop a new sorbent-based pre-combustion carbon capture technology for Integrated Gasification Combined Cycle (IGCC) power plants. In this project our goal was to demonstrate the techno-economic viability of the new technology by 1) demonstrating it in large-scale slipstream tests, and 2) carrying out a high fidelity engineering and cost analysis. TDA’s process used an advanced physical adsorbent that selectively removes CO 2 from coal-derived synthesis gas above the dew point of the gas at temperatures as high as 300°C. The sorbent consists of a mesoporous carbon whose surface was grafted with functional groups that remove CO 2 via a well-known acid-base interaction. As documented in bench-scale experiments and field tests with actual coal gas, the sorbent achieved a very high capacity for CO 2 at temperatures as high as 300°C. The sorbent bound CO 2 more strongly than common physical adsorbents, providing the chemical potential needed for the high temperature operation. However, because CO 2 does not form a true covalent bond with the surface sites (as is the case with chemical absorbents), the sorbent regeneration could be carried out with only a very small energy input. The heat input to regenerate our sorbent was only 4.9 kcal per mol of CO 2 , which is much lower than that for chemical absorbents (e.g., 29.9 kcal/mol CO 2 for sodium carbonate) and was similar to the requirements of physical solvents (e.g., 4 kcal/mol CO 2 for Selexol TM ). Because the sorbent operates above the dew point of the synthesis gas (unlike the Selexol TM process), a higher power cycle efficiency can be achieved. With previous DOE/NETL funding (Contract No. DE-FE-0000469), we demonstrated the techno-economic viability of the technology in bench-scale tests and slipstream demonstrations at the National Carbon Capture Center (NCCC), Wilsonville, Alabama and Wabash River IGCC plant in Terra Haute, Indiana. We demonstrated a stable working CO 2 capacity for over 11,650 cycles with simulated synthesis gas. We also evaluated its performance with actual synthesis gas in two test campaigns at the Wabash River IGCC Plant, Terre Haute, IN and the National Carbon Capture Center (NCCC), Wilsonville, AL. The slipstream tests clearly showed that the actual coal gas constituents and potential contaminants (e.g. trace metals, halides, tars) had no effect on the sorbent’s ability to remove CO 2 (the same sorbent beds were used in both field tests with no sign of deactivation for 2,000 cycles with over 26,750 SCF of gas treated). As expected, due to the high temperature CO 2 removal capability and low energy needed to regenerate the sorbent, the power cycle efficiency with our process was greater than 34% on a higher heating value (HHV) basis; in comparison, the same IGCC plant equipped with the Selexol TM solvent for carbon capture can only achieve 31.4% HHV efficiency. The capital cost for an IGCC system with TDA’s process is estimated as $2,417/kW e , which is 12% lower than that of the IGCC/ Selexol TM process. The levelized cost for electricity including the transport, storage and monitoring (TS&M) cost for CO 2 was calculated as $\$ $92.9/MWh (lowest reported to our knowledge), which is much better than the $105.2/MWh estimated for the IGCC/ Selexol TM process. In this project (DE-FE0013105), TDA Research, in collaboration with our partners Gas Technology Institute (GTI), Illinois Clean Coal Institute (ICCI), University of California, Irvine (UCI), University of Alberta (UOA), Siemens, NCCC and Sinopec advanced the technical maturity of the technology; scaling it up by a factor of 100. We optimized the reactor design using computational fluid dynamics (CFD); using adsorption modeling we improved the pressure swing adsorption (PSA) cycle sequence. We carried out two field test campaigns with a fully-equipped 0.1 MW e prototype unit (for a total of 844 hours) using actual synthesis gas to prove the viability of the new technology. A successful 30 day (707 hrs) evaluation was completed at NCCC under air blown gasification conditions. We demonstrated 97.3% carbon capture at 1,500 SLPM, 93% carbon capture at 1,800 SLPM, and 90% carbon capture at 2,100 SLPM in the NCCC tests. We also demonstrated the system for 137 hours at a Sinopec petrochemical plant under oxygen blown gasification, demonstrating 86% carbon capture at 2,660 SLPM. In collaboration with University of California, Irvine (UCI), we completed a techno-economic analysis (TEA) for TDA’s warm gas cleanup technology integrated to IGCC power plant. The net plant efficiencies (on a coal HHV basis) for the warm gas cleanup cases were estimated to be 34.0% for E-GasTM gasifier, 34.4% for GE gasifier, 33.4 for the Shell gasifier and 34.2 for the TRIG TM gasifier (Cases 2, 4, 6 and 8 in this study) with a catalytic combustor for CO 2 purification, which are significantly higher than those for the Cold Gas Case, or an increase of as much as 12% in the heat rate for Case 2, 6% for Case 4, 9% for Case 6, and 9% for Case 8. The 1st year cost of electricity with the transport, storage and monitoring (TS&M) costs for the CO 2 included was $\$ $129.2/MWh for the E-GasTM gasifier Warm Gas Cleanup Case, $\$ $131.9/MWh for the GE gasifier Warm Gas Cleanup Case, $\$ $146.8/MWh for the Shell Gasifier Warm Gas Cleanup Case, and $\$ $129.9/MWh for the TRIG TM gasifier Warm Gas Cleanup Case. For comparison, the costs for the baseline Cold Gas CO 2 removal with Selexol for the different gasifiers were: $\$ $146.6/MWh for the E-Gas TM gasifier, $\$ $142.2/MWh for the GE gasifier, $\$ $159.0/MWh for the Shell gasifier and $\$ $144.3/MWh for the TRIG TM gasifier. In summary, the costs for our system were 7 to 12% lower than the corresponding Cold Gas Cleanup cases. The results of this techno-economic analysis suggested that TDA’s high temperature PSA-based Warm Gas Clean-up Technology can make a substantial improvement in the IGCC plant thermal performance for achieving near zero CO 2 emissions for E-Gas TM , GE, Shell and TRIG TM gasifier based IGCC power plants. The capital expenses were estimated to be lower than that of Selexol’s™. Taken together, the higher net plant efficiency and lower capital and operating costs resulted in substantial reduction in the cost of carbon capture for the IGCC plant equipped with TDA’s high temperature PSA-based carbon capture system. Finally, in collaboration with Gas Technology Institute (GTI) we completed the environmental health and safety assessment for TDA’s warm gas carbon capture technology.

01 COAL, LIGNITE, AND PEAT↗

Role of Inlet Boundary Conditions on Fuel-Air Mixing at Supercritical Conditions

Advanced engine design and alternative fuels present the possibility of fuel injection at purely supercritical conditions in diesel engines and gas turbines. The complex interactions that govern this phenomenon still need significant research, particularly the boundary conditions for fuel injection are critical for accurate simulation. However, the flow inside the injector itself is often omitted to reduce the computational efforts, and thus, velocity, mass flux, or total pressure is specified at the injector exit (or domain inlet), often with simplified velocity profiles and turbulence levels. This simplified inlet boundary treatment has minimal effects on results for conventional fuel injection conditions, however, the validity of this approach at supercritical conditions has not been assessed. Comprehensive real-gas and binary fluid mixing models have been implemented for computational fluid dynamics (CFD) analysis of fuel-air mixing at supercritical conditions. The model is verified using prior CFD results from the literature. The model is used to investigate the effects of the shape of axial velocity and mass fraction profiles at the inlet boundary with the goal to improve the comparison of predictions to experimental data. Results show that the boundary conditions have a significant effect on the predictions, and none of the cases match precisely with experimental data. Furthermore, the study reveals that the physical location of the inlet boundary might be difficult to infer correctly from the experiments and highlights the need for high-quality, repeatable measurements at supercritical conditions to support the development of relevant high-fidelity models for fuel-air mixing.

02 PETROLEUM↗

1D modeling of plasma streamers at ammonia-air flame conditions

Abstract Self-consistent 1D modeling of streamers in ammonia-oxygen-nitrogen-water mixtures has been performed in this work. A fluid model that includes species transport, electrostatic potential, and detailed chemistry was developed and verified. This model is then used to simulate the avalanche, streamer formation and propagation phases, driven by a nanosecond voltage pulse, at different thermochemical conditions derived from a 1D laminar premixed ammonia-air flame. The applicability of the Meek’s criterion in predicting the streamer inception location was successfully confirmed. Streamer formation and propagation duration were found to vary significantly with different thermochemical conditions, due to the difference in ionization rates. The thermochemical state also affected the breakdown characteristics which was tested by maintaining the background reduced electric field constant. Detailed kinetic analyses revealed the importance of O ( 1 D ) in the production of key radicals, such as O, OH, and NH 2 . Furthermore, the contributions of the dissociative electronic excitation of NH 3 towards the production of H and NH 2 radicals have also been reported. Spatial and temporal evolution of the electron energy loss fractions for various inelastic collision processes at different thermochemical states uncovered the input plasma energy spent of fuel dissociation and the large variability in the dominant processes during the avalanche and streamer propagation phases. The methodology and analyses reported in this work are key towards developing effective strategies for controlled nanosecond-pulsed non-equilibrium plasma sources used for ammonia ignition and flame stabilization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Impact of biomass burning aerosols on radiation, clouds, and precipitation over the Amazon: relative importance of aerosol–cloud and aerosol–radiation interactions

Biomass burning (BB) aerosols can influence regional and global climate through interactions with radiation, clouds, and precipitation. Here, we investigate the impact of BB aerosols on the energy balance and hydrological cycle over the Amazon Basin during the dry season. We performed simulations with a fully coupled meteorology–chemistry model, the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem), for a range of different BB emission scenarios to explore and characterize nonlinear effects and individual contributions from aerosol–radiation interactions (ARIs) and aerosol–cloud interactions (ACIs). The ARIs of BB aerosols tend to suppress low-level liquid clouds by local warming and increased evaporation and to facilitate the formation of high-level ice clouds by enhancing updrafts and condensation at high altitudes. In contrast, the ACIs of BB aerosol particles tend to enhance the formation and lifetime of low-level liquid clouds by providing more cloud condensation nuclei (CCN) and to suppress the formation of high-level ice clouds by reducing updrafts and condensable water vapor at high altitudes (>8 km). For scenarios representing the lower and upper limits of BB emission estimates for recent years (2002–2016), we obtained total regional BB aerosol radiative forcings of –0.2 and 1.5 W m –2 , respectively, showing that the influence of BB aerosols on the regional energy balance can range from modest cooling to strong warming. We find that ACIs dominate at low BB emission rates and low aerosol optical depth (AOD), leading to an increased cloud liquid water path (LWP) and negative radiative forcing, whereas ARIs dominate at high BB emission rates and high AOD, leading to a reduction of LWP and positive radiative forcing. In all scenarios, BB aerosols led to a decrease in the frequency of occurrence and rate of precipitation, caused primarily by ACI effects at low aerosol loading and by ARI effects at high aerosol loading. The dependence of precipitation reduction on BB aerosol loading is greater in a strong convective regime than under weakly convective conditions. Overall, our results show that ACIs tend to saturate at high aerosol loading, whereas the strength of ARIs continues to increase and plays a more important role in highly polluted episodes and regions. This should hold not only for BB aerosols over the Amazon, but also for other light-absorbing aerosols such as fossil fuel combustion aerosols in industrialized and densely populated areas. The importance of ARIs at high aerosol loading highlights the need for accurately characterizing aerosol optical properties in the investigation of aerosol effects on clouds, precipitation, and climate.

54 ENVIRONMENTAL SCIENCES↗