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DOE OSTI2022

Assessment of oil and gas fields in California as potential CO 2 storage sites

California's total annual greenhouse gas (GHG) emissions (425.3 MtCO 2 e) in 2018 were about 6.4% of the US total (6,677 MtCO 2 e) and around 1% of global emissions. About 39% of 2018 GHG emissions in California were from the industrial and electrical sectors. Many of these emissions were from large stationary point sources and were suitable for carbon capture retrofit with subsequent storage of the captured carbon dioxide (CO 2 ) in geological formations. Previous studies of California found suitable geology and CO 2 storage resource. This study refines and furthers prior work using a three-stage screening process of oil fields, gas fields, and underground natural gas storage (UGS) sites by combining criteria from previous studies while excluding sites that pose technical risk or are located in regions with surface restrictions including sensitive habitats and dense populations. In the first stage, 129 CO 2 storage sites in California were identified using qualification criteria based upon formation properties including geological conditions and pore pressure. The second stage identified sensitive sites by applying conservative screens including seismic activity, faulting, population density, restricted lands, and sensitive habitats. During the third stage, 61 CO 2 potential storage sites were identified by subtraction of stage 2 areas from stage 1. The potential storage volume in the third stage ranged from 1.0 to 2.0 GtCO 2 . Finally, we applied a scoring system with seven parameters to rank the 61 potential sites based on subsurface technical criteria. The scored sites are classified as high priority, medium priority, and sites for future study. Prospective CO 2 storage sites with high and moderate priority were selected and linked to CO 2 sources. There are 14 prospective sites (above 20 MtCO 2 storage resource per site) with a total storage resource of 1024 MtCO 2 distributed in Northern and Southern California. Of these sites, there are 9 potential CO 2 -EOR sites and 1 depleted oil field with a total estimated CO 2 storage volume of ~800 MtCO 2 in the Southern San Joaquin and Ventura Basin. These 10 prospective sites with a storage resource greater than 20 MtCO 2 could potentially deliver more than 20 years of storage with an average injection rate of 40 MtCO 2 /year. The remaining 4 highly prospective sites are in Northern California. Additionally, study results suggest that saline formations should be re-evaluated in concert with storage in oil, gas, and natural gas storage reservoirs.

58 GEOSCIENCES↗

DOE OSTI2021

Modelling the complex evaporated gas flow and its impact on particle spattering during laser powder bed fusion

The additive manufacturing (AM) of metals is becoming an increasingly important production process with the potential to replace traditional techniques such as casting. Laser Powder Bed Fusion (LPBF) is used in many applications to print metal parts from powder. The metal powder is heated locally with sufficient laser radiation that the liquid melt easily reaches its boiling temperature, which leads to a metallic vapour jet that can entrain both powder bed particles and molten droplets. The small size of laser-matter interaction site makes a detailed experimental analysis of the process challenging. Synchrotron X-ray imaging experiments are one of the few methods which can capture the dynamic melting and solidification processes. Comparing such experiments with computer simulations of the process is an important approach in order to better understand the manufacturing process and to analyse the influence of process parameters on the evaporated gas jet and the subsequent impact on particle ejection, leading to potentially reduced AM component quality. The melting and solidification of the metal powder is simulated using an Eulerian multiphase approach based on a control volume discretization of powder bed and substrate and a volume of liquid separation from melt and gas phase. The gas phase modelled as an ideal gas reaches velocities up to 100 m/s. Lagrangian particle tracking in the simulation demonstrates that the velocity fields calculated by the Eulerian multi-phase approach in combination with a standard drag-force model lead to particle accelerations in good agreement with those measured experimentally. In order to avoid numerical laborious Lagrangian calculations, a direct method to compare an Eulerian multiphase simulation with synchrotron X-ray experiments was introduced and validated. This approach is used to analyse the influence of process parameters including laser power and laser speed on the maximal acceleration of particles from the melt pool area. While the particle acceleration increases linearly with line energy in the conduction mode, a linear decrease of the acceleration with increasing line energy can be found in the transition mode before the accel-eration increases again with line energy in the keyhole mode.

36 MATERIALS SCIENCE↗

DOE OSTI2022

An Innovative Zero-Liquid Discharge Intermediate-Cold-Liquid Eutectic-Freeze Desalination System

A novel freeze desalination technology is presented for purification of water produced from various industrial processes, including oil and gas extraction. The main innovative idea is introducing a water-immiscible intermediate-cold-liquid (ICL) medium which absorbs the cold from a refrigeration cycle and transfers it to a freezing chamber where it is mixed with brine. The cold ICL enters the freezing chamber at temperatures between -10°C to -30°C. Precooled brine in injected into the freezing chamber and pure water freezes out of the brine upon mixing with the ICL. The rate of freezing inside the chamber is controlled by adjusting the flow rate of the cold ICL relative to the inlet brine. Both eutectic freeze and non-eutectic freezing are possible by controlling the temperature of the freezing chamber. The solid-liquid slurry created in the freezing chamber flows to a filter separation unit after passing through a separation column. The ice crystals are separated from the liquid by a rotary filter device. The collected ice is rinsed by a centrifugal unit. The rinsed ice is melted to produce fresh water. The developed technology resolves the issues common to current freeze-desalination systems while offering superior heat transfer performance ascribed to direct-contact between the cooling medium and the brine in addition to producing solid salt and pure water. The system operates under atmospheric pressure. The low operation temperature minimizes the corrosion issues common in systems exposed to brine. Also, due to the low operating temperature, there are no concerns about evaporation of volatile organics from the produced water during the treatment. The developed technology effectively eliminates the use of chemicals for pretreatment of brine. The system can be constructed from commercially available components. Extensive testing using a lab-scale prototype by using synthetic brine and actual produced water with TDS values from 50,000 ppm to 300,000 ppm showed that freshwater could be achieved with relatively small dependency on the quality of the input brine. The quality of the treated water was found to be mainly a function of the duration of the centrifugal process. Treated water with TDS as low as 200 ppm could be achieved in the tests. Thermo-economic modeling coupled with system level thermochemical process model were developed for prediction of the LCOW. The LCOW was predicted to be $\$$0.50 to $\$$0.90 per barrel of produced water. The potential markets for deployment of the technology are the oil and gas, in-land thermoelectric powerplants, RO desalination plants, and mining industry.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2019

Understanding the role of Fischer–Tropsch reaction kinetics in techno-economic analysis for co-conversion of natural gas and biomass to liquid transportation fuels

With the increased availability of low-cost natural gas, the co-conversion of natural gas and biomass-to-liquid fuels has attracted attention from industry due to its potential for improving liquid fuel yields while lowering greenhouse gas emissions. In this paper, we provide an understanding of Fischer-Tropsch kinetics, improvements in processing strategies for hydrocarbon production, and of its impact on cost for the co-conversion of natural gas and biomass-to-transportation fuels. Studies that investigate the effect of Fischer-Tropsch reaction kinetics on techno-economic analysis can be used to develop process models that consider reaction stoichiometry and account for the effect of the paraffin-to-olefin ratio. We consider two processing scenarios: (1) one that does not employ a hydrocracker, and (2) the other where a hydrocracker serves as an integral part of the process scheme. Our analysis shows that co-processing natural gas not only facilitates the economic benefits of converting biomass-to-liquid fuels but also facilitates flexibility in process integration. The resulting minimum fuel selling price ranged from $2.47-$3.47/GGE (gallon gasoline equivalent) without the hydrocracker and ranged from $2.17-$3.60/GGE with the inclusion of the hydrocracker, for a 50 million GGE hydrocarbon fuel production facility and for varying blending ratios for biomass from 0-100% with natural gas. The hydrocracker helps to increase the production of diesel and jet fuels substantially, with carbon efficiencies of 50% attained for a chain growth probability of 0.87. The cost penalty comes from the capital expenses of the hydrocracker, and the expense may not be offset with hydrocarbon yield improvement.

09 BIOMASS FUELS↗

DOE OSTI2012

Process for CO.sub.2 capture using zeolites from high pressure and moderate temperature gas streams

A method for separating CO.sub.2 from a gas stream comprised of CO.sub.2 and other gaseous constituents using a zeolite sorbent in a swing-adsorption process, producing a high temperature CO.sub.2 stream at a higher CO.sub.2 pressure than the input gas stream. The method utilizes CO.sub.2 desorption in a CO.sub.2 atmosphere and effectively integrates heat transfers for optimizes overall efficiency. H.sub.2O adsorption does not preclude effective operation of the sorbent. The cycle may be incorporated in an IGCC for efficient pre-combustion CO.sub.2 capture. A particular application operates on shifted syngas at a temperature exceeding 200.degree. C. and produces a dry CO.sub.2 stream at low temperature and high CO.sub.2 pressure, greatly reducing any compression energy requirements which may be subsequently required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Numerical Investigation of Novel Oxygen Blast Furnace Ironmaking Processes

Oxygen blast furnace (OBF) ironmaking process has the potential to realize “zero carbon footprint” production, but suffers from the “thermal shortage” problem. This paper presents three novel OBF processes, featured by belly injection of reformed coke oven gas, burden hot-charge operation, and their combination, respectively. These processes were studied by a multifluid process model. The applicability of the model was confirmed by comparing the numerical results against the measured key performance indicators of an experimental OBF operated with or without injection of reformed coke oven gas. Then, these different OBF processes together with a pure OBF were numerically examined in aspects of in-furnace states and global performance, assuming that the burden quality can be maintained during the hot-charge operation. The numerical results show that under the present conditions, belly injection and hot charge, as auxiliary measures, are useful for reducing the fuel rate and increasing the productivity for OBFs but in different manners. Hot charge should be more suitable for OBFs of different sizes because it improves the thermochemical states throughout the dry zone rather than within a narrow region in the case of belly injection. The simultaneous application of belly injection and hot charge leads to the best process performance, at the same time, lowering down hot-charge temperature to achieve the same carbon consumption and hot metal temperature as that achieved when applying the hot charge alone. This feature will be practically beneficial in the application of hot-charge operation. In addition, a systematic study of hot-charge temperature reveals that optimal hot-charge temperatures can be identified according to the utilization efficiency of the sensible heat of hot burden.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Gas-phase stability of large lanthanide:diglycolamide clusters evaluated using collision-induced dissociation

Efficient utilization of long-term deep geologic storage repositories is critical for the large-scale deployment of nuclear energy. As the minor actinides (americium and curium) are the largest contributor to the decay heat of used nuclear fuel after a few hundred years, their removal from used fuel prior to disposal can significantly increase the amount of waste that can be stored in a given volume. The development of ligands that can effectively separate the minor actinides from other components of used nuclear fuel are crucial to efficient utilization of geological storage repositories. N,N,N’,N’-tetraoctyl diglycolamide (TODGA) is a promising extractant for the separation of lanthanides and the minor actinides from other components of used nuclear fuel. While the use of TODGA in f-element separations has been investigated in process-based formulations, gas-phase metal ion cluster experiments enable the study of covalent interactions in reprocessing systems absent from solvent effects. Exploring fundamental differences in lanthanide-ligand covalent interactions can impact the development and implementation of actinide-lanthanide separation systems in nuclear fuels reprocessing. In this study, lanthanide-TODGA clusters were synthesized in the gas-phase and identified using mass spectrometry fragmentation experiments. Large europium and samarium clusters were identified that contained up to 8 and 10 bound TODGA ligands, respectively; this was surprising due to the size and multidentate binding that is normal for TODGA. In addition, while smaller clusters showed evidence of sequential ligand fragmentation, larger clusters displayed the loss of neutral TODGA with applied collision voltage. Interestingly, the voltage required for this removal decreased as more TODGA ligands were bound to the metal, suggesting that the metal coordination sphere was becoming more saturated and TODGA ligands were more weakly bound as the clusters got larger.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Experimental Combustion and Flame Characterization of a Chemical Looping-Based Oxidative Dehydrogenation Byproduct Fuel Mixture Containing High CO2 Dilution

Abstract This study investigates the combustion performance of a CO2-rich fuel mixture containing ethane and methane as active species using a constant volume combustion chamber. This fuel is obtained as a byproduct of a chemical looping-based oxidative dehydrogenation (Cl-ODH) process ethylene production. The byproduct gas mixture has 40.79% CO2, 39.49% ethane, and 4.88% methane by weight with other minor compounds. Using this fuel for energy extraction would improve the process efficiency of the ethane to ethylene conversion. After initial combustion modeling, the gas fuel mixture was reduced to just the major species: CO2, ethane, and methane. The mixture was then tested for flammability limits and combustion performance under spark-ignition conditions. Effects of ambient conditions like temperatures between 300 and 400 K with initial pressures from 1 to 10 bar were tested. The effects of stoichiometry were tested to understand flame velocities and heat release. The fuel mixture showed an overall reduced flame velocity compared to gasoline. Instability in combustion was believed to be caused by the dissociation of ethane under elevated conditions. At higher pressures, the flame produces lower cumulative heat release. Simulations were also performed using a model tuned to replicate the operations of the combustion chamber used in the experiments. Heat release and unburnt fuel mass data were calculated to identify the discrepancies in the combustion completeness at elevated pressures. The effects of CO2 quenching the flame coupled with the increased dissociation of the fuel species can lead to up to more than 75% of the fuel mixture being unburnt. Data from this study were used to modify a small-scale spark-ignition engine to use this fuel and produce usable energy.

Energy & Fuels↗

DOE OSTI2018

Evolution of carbide precipitates in Hastelloy N joints during welding and post weld heat treatment

Highlights: • The formation and spheroidization of the eutectic-like carbides are found in the Hastelloy N alloy during welding and PWHT. • All precipitates in the joints before and after the PWHT are identified as a M{sub 6}C type carbide with different morphology. • The diffusion of main element of Mo leads to the decrease of lattice parameter of the carbide during the welding and PWHT. - Abstract: The effects of welding and post weld heat treatment (PWHT) on the morphology, composition and lattice parameter of the precipitates in the welding joints of Hastelloy N alloy have been investigated. Joint samples were prepared using a gas tungsten arc welding process with ERNiMo-2 fillers, and then solid-solution treated at 1100 °C for 20 min. After welding, eutectic M{sub 6}C carbides can be observed in the heat affected zones (HAZ) and weld zones (WZ). These eutectic M{sub 6}C carbides become spheroidized during the following PWHT. The concentration of Si decreases during the transformation from the primary ones to eutectic ones, and then increases during the spheroidizing process. The total concentration of Si + Cr in M{sub 6}C carbides remains stable during welding and PWHT. At the same time, the heat leads to the outward diffusion of Mo from the M{sub 6}C carbides, which results in a decrease of the lattice parameter.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Effects of gas–wall partitioning in Teflon tubing and instrumentation on time-resolved measurements of gas-phase organic compounds

Recent studies have demonstrated that organic compounds can partition from the gas phase to the walls in Teflon environmental chambers and that the process can be modeled as absorptive partitioning. Here these studies were extended to investigate gas–wall partitioning of organic compounds in Teflon tubing and inside a proton-transfer-reaction mass spectrometer (PTR-MS) used to monitor compound concentrations. Rapid partitioning of C 8 –C 14 2-ketones and C 11 –C 16 1-alkenes was observed for compounds with saturation concentrations ( c * ) in the range of 3 × 10 4 to 1 × 10 7 µg m -3 , causing delays in instrument response to step-function changes in the concentration of compounds being measured. These delays vary proportionally with tubing length and diameter and inversely with flow rate and c * . The gas–wall partitioning process that occurs in tubing is similar to what occurs in a gas chromatography column, and the measured delay times (analogous to retention times) were accurately described using a linear chromatography model where the walls were treated as an equivalent absorbing mass that is consistent with values determined for Teflon environmental chambers. The effect of PTR-MS surfaces on delay times was also quantified and incorporated into the model. The model predicts delays of an hour or more for semivolatile compounds measured under commonly employed conditions. These results and the model can enable better quantitative design of sampling systems, in particular when fast response is needed, such as for rapid transients, aircraft, or eddy covariance measurements. They may also allow estimation of c * values for unidentified organic compounds detected by mass spectrometry and could be employed to introduce differences in time series of compounds for use with factor analysis methods. Best practices are suggested for sampling organic compounds through Teflon tubing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Cradle to grave: the importance of the fuel cycle to molten salt reactor sustainability

Advanced reactor technologies are being considered for the next-generation of nuclear power plants. These plants are designed to have a smaller footprint, run more efficiently at higher temperatures, have the flexibility to meet specific power or heating needs, and have lower construction costs. This paper offers a perspective on molten salt reactors, promoted as having a flexible fuel cycle and close-to-ambient pressure operation. A complexity introduced by reducing the reactor footprint is that it may require low-enriched fuel for efficient operation, available from enrichment of the feed salt or by reusing actinides from existing used nuclear fuel (UNF). Recycling UNF has the potential to reduce high-level waste, if done correctly. Release limits from UNF processing are stringent, and processes for waste reduction, fission gas trapping, and stable waste-form generation are not yet ready for commercial deployment. These complex processes are expensive to develop and troubleshoot because the feed is highly radioactive. Thus, fuel production and supply chain development must keep abreast of reactor technology development. Another aspect of reactor sustainability is the non-fuel waste streams that will be generated during operation and decommissioning. Some molten salt reactor designs are projected to have much shorter operational lifetimes than light-water reactors: less than a decade. A goal of the reactor sustainability effort is to divert these materials from a high-level waste repository. However, processing of reactor components should only be undertaken if it reduces waste. Economic and environmental aspects of sustainability are also important, but are not included in this perspective.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Development of Integrated Online Monitoring Systems for Detection of Diversion at Natural Uranium Conversion Facilities

Recent work at Oak Ridge National Laboratory (ORNL) has focused on some source term modeling of uranyl nitrate (UN) as part of a comprehensive validation effort employing gamma-ray detector instrumentation for the detection of diversion from declared conversion activities. Conversion, the process by which natural uranium ore (yellowcake) is purified and converted through a series of chemical processes into uranium hexafluoride gas (UF6), has historically been excluded from the nuclear safeguards requirements of the 235U-based nuclear fuel cycle. The undeclared diversion of this product material could potentially provide feedstock for a clandestine weapons program for state or non-state entities. Given the changing global political environment and the increased availability of dual-use nuclear technology, the International Atomic Energy Agency has evolved its policies to emphasize safeguarding this potential feedstock material in response to dynamic and evolving potential diversion pathways. To meet the demand for instrumentation testing at conversion facilities, ORNL developed the Uranyl Nitrate Calibration Loop Equipment (UNCLE) facility to simulate the full-scale operating conditions of a purified uranium-bearing aqueous stream exiting the solvent extraction process in a natural uranium conversion plant. This work investigates gamma-ray signatures of UN circulating in the UNCLE facility and evaluates detector instrumentation sensitivity to UN for safeguards applications. These detector validation activities include assessing detector responses to the UN gamma-ray signatures for spectrometers based on sodium iodide, lanthanum bromide, and germanium detectors. The results of measurements under static and dynamic operating conditions at concentrations ranging from 10-90g U/L of naturally enriched UN will be presented. A range of gamma-ray lines was examined and self-attenuation factors were calculated, in addition to attenuation for transmission measurement of density, concentration and enrichment. A detailed uncertainty analysis will be presented providing insights into instrumentation limitations to spoofing.

Dewji, Shaheen A↗

DOE OSTI2026

Hybrid combustion modeling approach for turbulent jet ignition in natural-gas pre-chamber spark-ignition engines at high EGR

Here, this study presented a hybrid modeling approach for simulating turbulent jet ignition and combustion processes in a natural-gas pre-chamber spark-ignition engine operating under exhaust gas recirculation (EGR) diluted conditions. In-depth analyses of experimental data and simulation results from previous work [Chinnathambi et al., ICEF2021-67836; Kim et al., Fuel 409: 137815, 2026] revealed two key findings: (i) the magnitude of pressure difference between the pre-chamber and main chamber ($∆P_{PC-MC}$) was positively correlated with the combustion duration from the moment of $∆P_{PC-MC}=0$ to the point of 5% mass fraction burned, with larger $∆P_{PC-MC}$ associated with longer duration; and (ii) the turbulent combustion regime in the main chamber transitioned from the broken reaction zone to the corrugated flamelet regime, with the Karlovitz number exceeding 100 immediately after turbulent hot jets were ejected from nozzles, coinciding with observed local extinction events. To accurately simulate the entire combustion process, a hybrid approach was developed under Reynolds-Averaged Navier Stokes framework, combining the G-equation model for pre-chamber combustion with the multi-zone well-stirred reactor approach and a turbulence-chemistry interaction (TCI) submodel for main chamber combustion. The TCI submodel accounted for the attenuation of reaction rates due to turbulent strain and modeled local extinction by suppressing reaction rates under certain flow and flame conditions. When applied to three EGR rate conditions toward the dilution limit, the hybrid modeling approach accurately reproduced experimental data in terms of cylinder pressure, apparent heat release rate, and the observed positive correlation, including the delayed onset of main chamber combustion—a feature not captured by existing combustion models.

computational fluid dynamics simulation↗

DOE OSTI2016

DIRECT DETECTION OF PRECURSORS OF GAS GIANTS FORMED BY GRAVITATIONAL INSTABILITY WITH THE ATACAMA LARGE MILLIMETER/SUBMILLIMETER ARRAY

Phases of gravitational instability are expected in the early phases of disk evolution, when the disk mass is still a substantial fraction of the mass of the star. Disk fragmentation into sub-stellar objects could occur in the cold exterior part of the disk. Direct detection of massive gaseous clumps on their way to collapse into gas giant planets would offer an unprecedented test of the disk instability model. Here we use state-of-the-art 3D radiation-hydro simulations of disks undergoing fragmentation into massive gas giants, post-processed with RADMC-3D to produce dust continuum emission maps. These are then fed into the Common Astronomy Software Applications (CASA) ALMA simulator. The synthetic maps show that both overdense spiral arms and actual clumps at different stages of collapse can be detected with the Atacama Large Millimeter/submillimeter Array (ALMA) in the full configuration at the distance of the Ophiuchus star forming region (125 pc). The detection of clumps is particularly effective at shorter wavelengths (690 GHz) combining two resolutions with multi-scale clean. Furthermore, we show that a flux-based estimate of the mass of a protoplanetary clump can be comparable to a factor of three higher than the gravitationally bound clump mass. The estimated mass depends on the assumed opacity, and on the gas temperature, which should be set using the input of radiation-hydro simulations. We conclude that ALMA has the capability to detect “smoking gun” systems that are a signpost of the disk instability model for gas giant planet formation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Dynamic Metabolic Modeling of Denitrifying Bacterial Growth: The Cybernetic Approach

Denitrification is a multistage reduction process converting nitrate ultimately to nitrogen gas, carried out mostly by facultative bacteria. Modeling of the denitrification process is challenging due to the complex metabolic regulation that modulates sequential formation and consumption of a series of nitrogen oxide intermediates, which serve as the final electron acceptors for denitrifying bacteria. In this work, we examined the effectiveness and accuracy of the cybernetic modeling framework in simulating the growth dynamics of denitrifying bacteria in comparison with kinetic models. In four different case studies using the literature data, we successfully simulated diauxic and triauxic growth patterns observed in anoxic and aerobic conditions, only by tuning two or three parameters. In order to understand the regulatory structure of the cybernetic model, we systematically analyzed the effect of cybernetic control variables on simulation accuracy. The results showed that the consideration of both enzyme synthesis and activity control through u- and v-variables is necessary and relevant and that uvariables are of greater importance in comparison to v-variables. In contrast, simple kinetic models were unable to accurately capture dynamic metabolic shifts across alternative electron acceptors, unless an inhibition term was additionally incorporated. Therefore, the denitrification process represents a reasonable example highlighting the criticality of considering dynamic regulation for successful metabolic modeling.

cybernetic model↗

DOE OSTI2018

Welding Heat Input Influence on UNS S82441 Lean Duplex Stainless Steel Corrosion Resistance Assessed by Scanning Vibrating Electrode Technique (SVET)

The precipitation of the intermetallic phases can impair mechanical and corrosion properties. In the case of lean duplex stainless steels, they present solidification mode as primary ferrite, with austenite precipitation in the solid state, during cooling. This means the heat-affected zone balanced microstructure can be changed during the welding by the cooling rate, which is associated to the welding heat input, the thickness of the plate and the physical properties of the material. This work intends to present the influence of welding heat input on the corrosion resistance of UNS S82441 lean duplex stainless steel. The gas metal arc welding process was used to make the weld beads, using ER2209 as filler metal, which characterizes a dissimilar welded joint. The corrosion resistance of these specimens was analyzed through scanning vibrating electrode technique. It was observed that welding heat input variation distinctly influences corrosion in different zones of the weld beads over the specimen exposure time. The weld bead under intermediate welding heat input showed the highest corrosion rate and the one under the highest welding heat input, the lowest corrosion rate intensity.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗

DOE OSTI2014

Optimization of Pressurized Oxy-Combustion with Flameless Reactor

Pressurized OxyECombustion is one of the most promising technologies for utility-scale power generation plants. Benefits include the ability to burn low rank coal and capture CO 2 . By increasing the flue gas pressure during this process, greater efficiencies are derived from increased quantity and quality of thermal energy recovery. UPA with modeling support from MIT and testing and data verification by Georgia Tech’s Research Center designed and built a 100 kW system capable of demonstrating pressurized oxyEcombustion using a flameless combustor. Wyoming PRB coal was run at 15 and 32 bar. Additional tests were not completed but sampled data demonstrated the viability of the technology over a broader range of operating pressures, Modeling results illustrated a flat efficiency curve over 20 bar, with optimum efficiency achieved at 29 bar. This resulted in a 33% (HHV) efficiency, a 5 points increase in efficiency versus atmospheric oxy-combustion, and a competitive cost of electricity plus greater CO 2 avoidance costs then prior study’s presented. UPA’s operation of the bench-scale system provided evidence that key performance targets were achieved: flue gas sampled at the combustor outlet had non-detectable residual fly ashes, and low levels of SO3 and heavy-metal. These results correspond to prior pressurized oxy-combustion testing completed by IteaEEnel.

24 POWER TRANSMISSION AND DISTRIBUTION↗