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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Sonora Brown Dwarf Atmosphere and Evolution Models. I. Model Description and Application to Cloudless Atmospheres in Rainout Chemical Equilibrium

Here we present a new generation of substellar atmosphere and evolution models, appropriate for application to studies of L-, T-, and Y-type brown dwarfs and self-luminous extrasolar planets. The models describe the expected temperature-pressure profiles and emergent spectra of atmospheres in radiative-convective equilibrium with effective temperatures and gravities within the ranges 200 ≤ T eff ≤ 2400 K and $2.5\leqslant \mathrm{log}g\leqslant 5.5$. These ranges encompass masses from about 0.5 to 85 Jupiter masses for a set of metallicities ([M/H] = – 0.5 to + 0.5), C/O ratios (from 0.5 to 1.5 times that of solar), and ages. These models expand the diversity of model atmospheres currently available, notably to cooler effective temperatures and greater ranges in C/O. Notable improvements from past such models include updated opacities and atmospheric chemistry. Here we describe our modeling approach and present our initial tranche of models for cloudless, chemical equilibrium atmospheres. We compare the modeled spectra, photometry, and evolution to various data sets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

The solubility and speciation of REE phosphate endmembers (CePO 4 and YPO 4 ) in Cl-rich aqueous fluids from 350 to 450 °C and implications for natural systems

The rare earth elements (REE) are important metals used increasingly in advanced technologies. Within the crust, the elements Ce and Y are commonly more abundant compared to other lanthanides and comprise important end-member constituents of REE-bearing minerals. Specifically, Ce is part of the light (L) REE which have larger ionic radii than the heavy (H) REE, which are grouped together with Y. These differences in ionic radius can lead to important physico-chemical trends within the lanthanide group. Despite a recent increase in experimental and thermodynamic data for the REE at high temperature and pressure, there is still a significant lack of these data at supercritical conditions. In this study we conducted batch-type experiments to measure the solubility of REE phosphates (CePO 4 and YPO 4 ) at varying starting pH (1.5–10), and salinity (0.01–1.4 mol/kg NaCl) at 350 and P sat , and from 400 to 450 °C at 700 bar. Results show that the solubility of Ce (33–0.14 ppb) is generally higher than Y (13–0.13 ppb) and that Ce complexes more strongly with both chloride and hydroxyl ligands compared to Y. The solubilities of both REE phosphates are highly pH-dependent and, to a lesser extent, depend on salinity at the studied conditions. The solubility data from this study were implemented into the GEMSFITS program to optimize the thermodynamic properties of Ce and Y hydroxyl and chloride species. The updated standard partial molal Gibbs energies of formation (Δ f G 0 T,P ) are used within the experimental temperature and pressure range to accurately predict the CePO 4 and YPO 4 solubility and Ce and Y speciation behavior. Based on the updated thermodynamic properties we also provide formation constants (log β n Cl,OH ) for Ce and Y hydroxyl and chloride species. Updated thermodynamic properties are applied to model REE-apatite dissolution and REE mobility based on the Pea Ridge iron oxide apatite deposit in Missouri, USA. The apatite dissolution model replicates natural observations including the replacement of monazite and xenotime after apatite and is an example of the utility of the new thermodynamic constants applied to supercritical crustal fluids. Furthermore, the findings of this study advance the predictive capabilities of geochemical models, our understanding of the behavior of individual REE, and permit modeling the overarching fractionation trends between LREE and HREE in supercritical crustal fluids.

58 GEOSCIENCES↗
DOE OSTI2025

Expedition UT-GOM2-2 Site H

Pressure and conventional cores were collected at Site H of the Walker Ridge Protracted Area Block 313 in the Terrebonne Basin, deepwater Gulf of America (Gulf of Mexico) during the University of Texas (UT) Deepwater Hydrate Coring Expedition (UT-GOM2-2). Pressure and conventional cores were collected continuously to a depth of 155.1 meters below the seafloor (mbsf). At deeper depths, cores were taken periodically from hydrate-bearing sands and their bounding muds to a total depth of 861.3 mbsf. 162.6 m of conventional core and 54.8 m of pressure core were recovered. Twelve temperature measurements were made between 27.1 and 144.5 mbsf to determine the geothermal gradient. At the seafloor, more than 4 m of sandy silt of unknown origin was encountered. Beneath this sand, to a depth of about 200 mbsf, the section was composed of interbedded mud and biogenic carbonate ooze. The ooze correlated to low density and high porosity intervals observed in the previously acquired logging while drilling (LWD) data and as measured. These ooze intervals also correspond to lighter sediment color, increased Ca content based on X-ray florescence (XRF) core scanning, and increased calcareous nannofossil abundance. Calcareous nannofossil biostratigraphy constrains the entire record to the Pleistocene (< 0.91 million years), with a pronounced increase in sedimentation rate with depth. Below 200 mbsf, the section was predominantly composed of mud with two thicker, hydrate-bearing coarse-grained intervals, which are commonly known as the Blue and Orange sands. The dissolved gas concentration was quantified from pressure cores. In the shallow section, dissolved methane concentration increased below the sulfate-methane transition zone (SMTZ) and reaches saturation (the limit of solubility for methane) at 147 mbsf. Gas expansion was very common in conventional and depressurized pressure (conventionalized) cores below the SMTZ. At deeper depths, the methane concentration within muds bounding the Blue and Orange reservoirs was generally found to be less than saturation. The dissolved and hydrate gas composition is consistent with a microbial source, containing greater than 99.99% methane and only trace concentrations of ethane, propane, and butane. The methane to ethane ratio (C1 /C2 ) and the methane to ethane plus propane (C1 /(C2 +C3 )) decrease with depth down to at least 678 mbsf, mainly driven by the increase in ethane with depth. It is unclear if this trend continues through the Orange sand interval. The δ13C isotopic signature of methane ranges between -69.9 and -78.5 ‰ relative to the Vienna Pee Dee Belemnite (VPDB) standard. Pressure core recovery in sandy intervals was poor. However, pressure core logs of the Orange sand show intervals of low density and high velocity, which are indicative of high hydrate saturation. One pressure core was degassed and the average hydrate saturation in the core was determined to be 24%. One core from within the Orange sand was composed of interbedded graded sandy silt and mud. The sandy silts from this core are composed of mainly quartz and feldspar with some lithics. Most of the recovered pressure core samples are maintained at near in-situ pressure and temperature (within the hydrate stability field) at the University of Texas Pressure Core Center awaiting analysis. In the shallow section, samples will be used to determine the flux of organic carbon through the basin system, find the rate at which that carbon was consumed, and understand the microbial population responsible for these processes. In the deeper section, samples from in and around the hydrate reservoirs will be used to determine the petrophysical properties of the reservoir and bounding seals in these systems.

03 NATURAL GAS↗
DOE OSTI2020

Wellbore injectivity response to step-rate CO 2 injection: Coupled thermo-poro-elastic analysis in a vertically heterogeneous formation

Safe and permanent carbon geological storages require an elaborate analysis of geomechanical stability. Subsurface injection of CO 2 changes the local temperature and pore pressure and, further, alters the stress due to thermo-poro-elastic responses. A permanent CO 2 storage testing was conducted in the water leg of Cranfield reservoir in Mississippi, USA, where hosted CO 2 enhanced-oil recovery activities. During CO 2 injection, the injection rate was ramped up twice but the bottom-hole pressure did not increase with the imposed injection rates as expected. This unexpected field observation suggests the possibility of an open-mode fracture development at the injector. However, the injector response and potential fracture development have not been rigorously interpreted with detailed near-wellbore temperature and pore pressure change upon the CO 2 injection. In this study, we performed history matching of CO 2 injection using coupled thermo-poro-elastic reservoir simulation to examine the possibility of fracturing. We built a reservoir model including vertical heterogeneity in both petrophysical and geomechanical properties estimated from well-logging analysis and laboratory experiments. The simulation results show that CO 2 injection changes stresses and support the hypothesis of development of an open-mode fracture at the injector during the Cranfield test. The near-injector region exhibits a large temperature reduction up to 55 °C with ensuing effective horizontal stress reduction up to 9.1 MPa. However, a caprock integrity issue is unlikely because of the horizontal stress contrast within layers and low hydraulic communication with the injection zone. This work indicates that the injectant temperature should be considered in the design of high-rate CO 2 injector.

58 GEOSCIENCES↗
DOE OSTI2020

Melting temperature measurement of refractory oxide ceramics as a function of oxygen fugacity using containerless methods

An aerodynamic conical nozzle levitator (CNL) has been used to measure the melting temperatures of refractory ceramics. The well-established method of cooling traces has been adapted to allow measurements for air-sensitive samples using a controlled atmosphere, where the oxygen partial pressure can be adjusted and monitored in real time. In this study, we explain the details of a system that we developed for use at the Spallation Neutron Source (Oak Ridge National Laboratory). Measurements of the melting behavior of (Fe,Cr,Al) 3 O 4 spinels were made between log (PO 2 (atm)) of -0.7 and -5. The melting temperature of hercynite is found to be oxygen potential dependent, ranging between 1692 and 1767°C at log (PO 2 ) values from -4.42 to -0.70.

36 MATERIALS SCIENCE↗
DOE OSTI2023

tbsinp (00)

The ice nucleation spectrometer (INS) is an offline analytical measurement system used to process filter samples for freezing temperature spectra of immersion-mode ice-nucleating particle (INP) number concentrations. It is almost identical to the Colorado State University (CSU) ice spectrometer design. The INS-AIR is specific to filter samples collected on aerial platforms, such as the DOE ARM tethered balloon system (TBS) operated by Sandia National Laboratories, using miniaturized aerosol filter samplers. Users are referred to the INS instrument handbook for INS-AIR sampler details. INS-AIR filter samples are collected during intensive operational periods at various ARM sites and then processed on the INS at CSU. This filter log contains the detailed metadata at all ARM sites where INP filter sample collection has occurred or is currently ongoing, including both ground-based routine INP sampling (INS) and TBS INP sampling (INS-AIR). Metadata include start and end times, vacuum line pressures and temperatures, and flow rates; total accumulated flow through each filter; and notes on collection issues or weather conditions. Users can also keep up to date with the status of filter and data processing, even before data are available on ARM’s Data Discovery. Users can contact INP mentors Jessie Creamean or Thomas Hill with any questions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Reaction path model of the formation of abiotic immiscible hydrocarbon fluids in subducted carbonated serpentinites, Lanzo Massif (Western Italian Alps)

Fluids generated from subducted slabs participate in the cycling of deep carbon in the crust and upper mantle. In these fluids, aqueous carbon species vary in oxidation state between +IV and -IV depending on whether the fluids are oxidizing or reducing, respectively. Most studies of subduction-zone fluids have focused on oxidized carbon species. However, recent studies of natural samples have demonstrated the occurrence of deep, reducing fluids, generated in both subducted oceanic upper mantle and crustal rocks. CH 4 -H 2 -rich fluid inclusions in subducted carbonated serpentinites have demonstrated the existence of abiotic, immiscible, hydrocarbon fluids at upper mantle conditions. To investigate the formation of such immiscible hydrocarbon fluids during the evolution of subducted carbonated serpentinites, we used equilibrium constants from the Deep Earth Water model to carry out predictive chemical mass transfer modeling to simulate the alteration reactions. A novel feature of the models was the inclusion of an immiscible hydrocarbon fluid containing six components (CH 4,f , C 2 H 6,f , C 3 H 8,f , isoC 4 H 10,f , CO 2,f , H 2,f ). This feature enabled prediction of the formation of a separate immiscible fluid in equilibrium with aqueous species and minerals. We developed a predictive reaction path model of invasive H 2,f reacting with carbonated serpentinites and interstitial aqueous fluids for comparison with the natural samples from the Lanzo Massif, western Italian Alps. Over a range of temperatures and pressures, immiscible hydrocarbon fluids formed in association with altered mineral assemblages. Reaction progress caused the transformation of carbonated serpentinites and the formation of clinopyroxene, brucite, graphite, and hydrocarbon fluids, along with changes of pH, logfO 2 , and aqueous species. CH 4,f was the most abundant hydrocarbon species in all the models. The overall results at 2.0 GPa and 400 to 450 °C were consistent with the natural samples from the Lanzo Massif. Interestingly, large amounts of H 2 O formed due to oxidation of H 2 . More hydrocarbons and H 2 O formed in models with lower fluid/rock mass ratios or with more reactant H 2 . Models at different pressure and temperature conditions showed similar results with some variation in the relative stabilities of aragonite, graphite and olivine solid solution, and associated differences in mineral sequences, hydrocarbon fluids, values of aqueous species, and the final log fO 2 and pH. As a result, our models strongly support the laboratory and field evidence that reduction of carbonated serpentinites by infiltrating H 2 fluids can cause the formation of immiscible, abiotic hydrocarbon fluids in subduction zones.

58 GEOSCIENCES↗
DOE OSTI2024

Utah FORGE: Injection and Production Test results and Reports from August 2024

This dataset includes results and reports from the injection/production test for wells 16A(78)-32 and 16B(78)-32 in August, 2024 at Utah FORGE. Materials include injection, post stimulation production, flow rate, gamma, temperature and pressure survey results. For the respective wells, injection and production profile results and interpretations are provided in .xlsx and .las file formats. Additionally, for both wells, preliminary and final reports are included and provide logging procedures and visualizations of the results.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Wellbore integrity assessment with casing-based advanced sensing

Wellbore integrity is of paramount importance to subsurface resource extraction, energy storage 1 and waste disposal. After installation, well casing and cement are subject to mechanical stress due to near-well pressure changes and fluid induced corrosion. This is exacerbated for geothermal wells where produced fluid is at high temperature and corrosive. The current state-of-the-art technologies for wellbore integrity assessments are an array of cased hole logging tools. Wireline deployed acoustic, electromagnetic and mechanical tools are all available to inspect steel casing corrosion and casing-cement bond and these tools can provide high-resolution assessment of borehole conditions. They are intrusive, however, in terms of borehole preparation and interruption to the normal operation of the wells, and not suitable for high temperature or highly deviated well deployments. In addition, these measurements are performed infrequently due to high cost, and are therefore incapable of providing frequent data to better predict borehole degradation trajectory, which can help provide early warning of potential borehole failures. For this project we are developing a suite of novel, non-invasive, casing based tools for wellbore integrity assessment, combining fast/low cost screening with higher-precision investigation. Our approach is based on monitoring the response of the casing when energized at the wellhead, thereby interrogating the casing without well intervention. Lab, field and numerical approaches are used in our study. During the early stage of the research, we focus on numerical simulations, which have shown the sensitivity of the low frequency electromagnetic (EM) signals to changes in borehole depths and have successfully tested the concept at a field site with different length well casings. Initial seismic modeling efforts have also demonstrated our capability to simulate seismic tube wave and seismic field alterations due to borehole breakage and associated fluid leakage. Further numerical, laboratory and field experiments are underway for additional technology sensitivity analysis, particularly the transient EM/Seismic reflectometry methods, data acquisition optimization, and numerical simulation improvements.

Wilt, Michael↗
DOE OSTI2026

The solubility of ErPO 4 and Er speciation in hydrothermal fluids at varying pH and salinity between 350 and 450 °C

The rare earth elements (REE) are important for the green-energy transition and can be incorporated into the REE phosphates, such as xenotime-(Y), which also hosts heavy REE (Tb– Lu). Xenotime-(Y) is a common accessory mineral in metamorphic rocks and a range of mineral deposits where it controls the mobility of heavy REE, however, the impact of high temperature aqueous fluids on the behavior of heavy REE is largely unknown. Thermodynamic modeling can be utilized as a tool to predict the mobility of REE in hydrothermal aqueous fluids, but must be supported by accurate experimental data. Here, we measured the solubility of endmember synthetic xenotime-structured ErPO4 in NaCl-HCl-NaOH-bearing aqueous solutions at 350 °C and water vapor saturation pressure, at 400 and at 450 °C and 500 bar using batch-type Inconel reactors. Erbium speciation was investigated as a function of pH from 2.8 to 8, where Er chloride species are predominant at acidic conditions (pH <3) and Er hydroxyl complexes are predominant at near- neutral to alkaline conditions (pH >3). At pH 7–9, the measured ErPO 4 solubility (-9.8 to -7.5 log m Er ) is up to 2.5 orders of magnitude lower than thermodynamic predictions (-9.4 to -6.7 log m Er ) using existing thermodynamic databases. At pH 2–3, the predicted ErPO 4 solubility is ~0.5 orders of magnitude higher at 350 °C and ~1 order of magnitude lower at 450 °C compared to experimentally measured Er concentrations. The thermodynamic properties of aqueous Er species were therefore revised in this study. The partial molal Gibbs energy of formation (Δ f G 0 T,P ) for aqueous Er hydroxyl and chloride species are optimized using GEMSFITS and the logarithmic formation constants (logβ n ( Cl,OH) ) were derived at each experimental temperature and pressure. The updated thermodynamic properties for Er hydroxyl species (Er(OH) +2 , Er(OH) 2 + , and Er(OH) 3 0 ) show that their stability shifts to more acidic conditions at and below 400 °C. The Er chloride species (ErCl +2 and ErCl 2 + ) show increased stability compared to Er hydroxyl species at temperatures of 450 °C and 0.01 mol/kg NaCl. The updated thermodynamic properties are implemented into the GEM-Selektor modeling package to investigate the mobility of Er in saline hydrothermal fluids in equilibrium with alkaline rocks. Importantly, the updated properties for Er hydroxyl species result in low Er solubility at rock equilibrated pH conditions due to an expanded hydroxyl predominance zone, but lower aqueous complex stability overall, whereas previous models suggest greater stability for aqueous Er species. Furthermore, ErPO 4 solubility increases with decreasing temperature due to the deprotonation of HCl, which increases the acidity of hydrothermal fluids and the availability of Cl - to complex with the REE. These simulations highlight how fluid-rock reaction and temperature affect the mobility of REE in hydrothermal ore-forming systems.

58 GEOSCIENCES↗
DOE OSTI2024

All-digital Sensor System for Distributed Downhole Pressure Monitoring in Unconventional Fields

This project developed and validated (through field tests) a new low-cost all-digital pressure sensing technology for in situ distributed downhole pressure monitoring in unconventional oil and gas (UOG) fields. The all-digital sensing technology uses a built-in non-electric analog-to-digital converter (ADC) to transform the pressure information into a combination of binary (ON/OFF) states. As such, the system does not need downhole electronics for signal conditioning and telemetry. The all-digital sensors can be remotely logged over a long distance, and many sensors can be multiplexed for distributed sensing. Based on a review of unconventional wells in the Lower 48 states, the specification of the sensor is to measure pressure up to 69 MPa (10,000 psi) and temperature up to 250°C. A sensor with a helical bourdon sensing element and a digital signal decoder of 50 mm diameter and 109 mm length was constructed. The helical bourdon sensing element was made of 304L stainless steel and filled with motor oil. The digital converter was made up of 8 digital reading pads constructed of high-temperature epoxy with conductive inserts made of stainless steel. The sensor had a linear response to pressure with an accuracy of 0.14 MPa (20 psi). To withstand the high pressure, the sensor was enclosed in a stainless-steel pressure housing with a wall thickness of 5.5 mm, a diameter of 73 mm, and a length of 724 mm. In the laboratory tests, the sensor exhibited no temperature-related effects on the results. The sensor did not show drift over a 14-day test period at elevated pressure. A field test was conducted where the sensor was deployed in a test wellbore at the Quest drilling test facility to a depth of 0 feet over three weeks. The sensor was attached to the production rods, along with a downhole reference sensor of PPS27 type, which is a permanent downhole monitoring system. During the testing phase, the test well annular blow-out preventer was closed, and the well was pressurized at the surface to 11 MPa (1600 psi). The sensor read the elevated bottom hole pressure of 1500 psi. A multiplexing unit was created for the sensor to deploy multiple sensors on one data transmission line in a distributed approach. The multiplexing unit was tested in a simulated environment of 3048 m (10,000 ft) with five sensors distributed. The sensors were pressurized at different intervals. The multiplexed sensors recorded the correct pressure, and the multiplexing did not interfere with the readings. The proposed concept of an all-digital pressure sensor for harsh downhole environments was designed, manufactured, and tested in the laboratory and tested at the field to a up to 69 MPa and 250°C. This technology has high-temperature tolerance and has potential in downhole areas outside oil and gas, such as carbon capture and storage (CCS) and geothermal wells. The sensor concept has been proven in this project, but to create a commercially viable product, manufacturing a sensor with a smaller diameter needs to be performed.

02 PETROLEUM↗
DOE OSTI2021

Oilwell Conversion (Well API 121913310501) to Geothermal Heat Storage Well for Flexible Electricity Storage

Geothermal growth is limited by a lack of geographically dispersed high-temperature thermal resources and high initial upfront investment in characterization and well construction. This project intended to address the challenges of energy supply intermittency and enhance grid resilience, reliability, and energy security by storing energy provided from currently available renewable resources in the subsurface to harvest it a later time during at-peak energy demand. This project intended to improve geothermal adoption, reduce initial project risk, and improve price competitiveness through utilizing existing oil and gas infrastructure such as non-productive wells, non-economic fields, dry holes, and orphaned wells. The project also intended to address the lack of geographically dispersed thermal resources and enhance grid resilience, reliability, and energy security by introducing an economical method for storing energy from currently available renewable resources in the subsurface for usage during at-peak energy demand. During this research, the project furthered the understanding of the feasibility of utilizing abandoned oil and gas wells as geothermal heat storage wells. The project team investigated the heat storage and hydrogeological characteristics of subsurface reservoirs in the Illinois Basin to evaluate their response to heat injection for determining the evolution of temperature profiles and heat losses over time using existing and available data sets. The project team then performed modeling and simulation to evaluate the heat losses of returning fluids during heat extraction. The outputs were used to select an optimal candidate reservoir and location in Southern Illinois. The team designed and performed a small-scale field test in an existing oil well to refine the model and to demonstrate the permitting and regulatory pathways necessary for the conversion of oil and gas assets to geothermal use. The field test also serves as a proof of concept and can guide the procedures for future research and implementation. Additionally, the project team, conducted initial market research and customer discovery to develop a go to market strategy for an Advanced Geothermal Energy Storage (AGES) system. The project team in this research also identified the parameters to be refined in future research, to improve the current go to market strategy economic model. To this end several subject matter experts were also identified to assist in future research with geothermal infrastructure setup, energy storage policy and law, energy storage market demand, potential siting based on demand etc. Future research will involve further sophistication of the site commercial modeling, implementing a larger-scale test, and further refinement of the thermodynamic modeling/simulation process. The output will be lifecycle costs and economics suitable for comparison to alternative approaches from a validated full-scale demonstration for venture capital investment into this technology. The project successfully demonstrated the ability to leverage existing oilfield infrastructure, permits, and land access and leasing agreements, to enable geothermal storage projects to come online faster and cheaper than a greenfield development could. This technology could allow for greater energy independence and security through long-term energy storage solutions. The longer duration allows for greater storage for renewables currently limited by hours-long storage durations of lithium-ion. The AGES system would support the growth of renewable energy farms, and provide greater opportunities for a cleaner energy infrastructure.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

A direct numerical simulation study for confined non-isothermal jet impingement at moderate nozzle-to-plate distances: Capturing jet-to-ambient density effects

A direct numerical simulation (DNS) campaign is deployed for a series of confined downward oriented, non-isothermal turbulent impinging jet configurations. A baseline Reynolds number of 9960 is obtained through a precursor DNS pipe flow simulation (Re τ = 505). Three jet temperature configurations (confinement height to nozzle diameter of three) enter a cylindrical domain that share ambient and impingement plate temperatures (298.15 K). The range of jet temperatures are crafted such that the ratio of inlet to ambient density varies from unity to 0.52, showcasing the effect of density disparity on flow characteristics such as core collapse, radial mixing of momentum and energy, near-wall stagnation behavior, wall-jet profiles, and large-scale vortical structures. Surface quantities provided include mean radial heat flux and wall-shear stress profiles, and heat flux histograms at select radial stations. Results showcase increased radial normal stresses for higher temperature jets that support increased mixing, resulting in large-scale recirculation structures that are smaller, while retaining similar normalized radial wall profiles for shear stress, heat flux and pressure. Furthermore, radial plots for wall shear stress and Nusselt number showcase strong radial decay as compared to previous configurations that share similar jet and ambient temperatures. For the 373.15 K case, a Gaussian-like histogram for heat fluxes at the impingement plate transitions to a log-normal profile as radial distances increase. In contrast, the 573.15 K configuration displays a bi-modal heat flux characteristic at the impingement plate, and in similar manner to the moderate temperature counterpart, transitions to a log-normal profile at larger radial distances.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

High pressure/high temperature multiphase simulations of dodecane injection to nitrogen: Application on ECN Spray-A

The present work investigates the complex phenomena associated with pressure/high temperature dodecane injection for the Engine Combustion Network (ECN) Spray-A case, employing more elaborate thermodynamic closures, to avoid well known deficiencies concerning density and speed of sound prediction using traditional cubic models. A tabulated thermodynamic approach is proposed here, based on log 10 (p)-T tables, providing very high accuracy across a large range of pressures, spanning from 0 to 2500 bar, with only a small number of interpolation points. The tabulation approach is directly extensible to any thermodynamic model, existing or to be developed in the future. Here NIST REFPROP properties are used, combined with PC-SAFT Vapor-Liquid-Equilibrium to identify the liquid in mixtures penetration, hence avoiding the use of an arbitrary threshold for mass fraction. Identified liquid and vapour penetration are compared against experimental data from the ECN database showing a good agreement, within approximately 3–8% for axial penetration of liquid, 2% for vapor axial penetration and within experimental uncertainty for radial distribution of mass fraction. Analysis of the vortex evolution indicates that driving mechanisms behind the jet break-up are vortex tilting/stretching, then baroclinic torque, leading to Rayleigh-Taylor instabilities, closely followed by vortex dilation and finally viscous effects.

42 ENGINEERING↗
DOE OSTI2022

Accurate determination of solvation free energies of neutral organic compounds from first principles

The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously. For biophysical ensembles that exist at room temperature and pressure, and where the entropic contributions are on par with interaction strengths, it is the free energies that are both most important and most difficult to predict. We compute the free energies of solvation for a diverse set of neutral organic compounds using a polarizable force field fitted entirely to ab initio calculations. The mean absolute errors (MAE) of hydration, cyclohexane solvation, and corresponding partition coefficients are 0.2 kcal/mol, 0.3 kcal/mol and 0.22 log units, i.e. within chemical accuracy. The model (ARROW FF) is multipolar, polarizable, and its accompanying simulation stack includes nuclear quantum effects (NQE). The simulation tools’ computational efficiency is on a par with current state-of-the-art packages. The construction of a wide-coverage molecular modelling toolset from first principles, together with its excellent predictive ability in the liquid phase is a major advance in biomolecular simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Depyrogenation using plasmas: A novel approach for endotoxin deactivation using a dielectric barrier discharge at atmospheric pressure

Developing a low-cost depyrogenation process is vital in extending the medical applicability of polymers that can be used in medicine. We present an overview of the plasma-based depyrogenation literature and address the need to develop a nonthermal plasma-based depyrogenation process for delicate materials such as chitosan. We present a low-cost plasma apparatus to treat chitosan powder in hermetically sealed bags. We decouple the experiments into two parts: depyrogenation experiments for dried standard endotoxin on glass slides and analysis of chitosan modifications through Fourier-transform infrared spectroscopy. We demonstrate depyrogenation efficacy with up to a 4-log reduction in endotoxin levels and discuss minor changes observed in plasma-treated chitosan.

atmospheric pressure plasmas↗
DOE OSTI2023

Anomaly Detection in Liquid Sodium Cold Trap Operation with Multisensory Data Fusion Using Long Short-Term Memory Autoencoder

Sodium-cooled fast reactors (SFR), which use high temperature fluid near ambient pressure as coolant, are one of the most promising types of GEN IV reactors. One of the unique challenges of SFR operation is purification of high temperature liquid sodium with a cold trap to prevent corrosion and obstructing small orifices. We have developed a deep learning long short-term memory (LSTM) autoencoder for continuous monitoring of a cold trap and detection of operational anomaly. Transient data were obtained from the Mechanisms Engineering Test Loop (METL) liquid sodium facility at Argonne National Laboratory. The cold trap purification at METL is monitored with 31 variables, which are sensors measuring fluid temperatures, pressures and flow rates, and controller signals. Loss-of-coolant type anomaly in the cold trap operation was generated by temporarily choking one of the blowers, which resulted in temperature and flow rate spikes. The input layer of the autoencoder consisted of all the variables involved in monitoring the cold trap. The LSTM autoencoder was trained on the data corresponding to cold trap startup and normal operation regime, with the loss function calculated as the mean absolute error (MAE). The loss during training was determined to follow log-normal density distribution. During monitoring, we investigated a performance of the LSTM autoencoder for different loss threshold values, set at a progressively increasing number of standard deviations from the mean. The anomaly signal in the data was gradually attenuated, while preserving the noise of the original time series, so that the signal-to-noise ratio (SNR) averaged across all sensors decreased below unity. Results demonstrate detection of anomalies with sensor-averaged SNR < 1.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Recent Developments at the Raft River Geothermal Field

The Raft River geothermal field, located in Cassia County in southwestern Idaho, is the site of a Department of Energy Enhanced Geothermal System project. U.S. Geothermal, Inc. currently produces about 11 MWe from Precambrian metamorphic rocks. These lie beneath ~5,000 ft of Quaternary and Tertiary volcaniclastic and volcanic deposits. Maximum temperatures range from 271°F to 300°F. Well RRG-9 ST1, the well targeted for stimulation is located approximately 1 mile south of the main bore field. The open hole section of the well, from 5,551 to 5,900 ft MD, consists of Precambrian Elba Quartzite, the stimulation target, granite and minor diabase. Prior to setting the casing acoustic, gamma ray, and density logs were run. After completing the well, a step rate/step down test was conducted. The maximum injection rate achieved was 18 bpm at a wellhead pressure of 1,150 psig. A borehole televiewer run in the open hole section showed evidence of more than eighty fractures. The majority of these fractures trend from N20⁰W to N20°E and dip from 40° to 60°W. Permeable fractures were encountered in the Elba Quartzite at 5,640-5,660 ft MD. Analysis of the injection test indicates that the minimum in-situ principal stress in this zone is 3,050-3,200 psi, corresponding to a fracture gradient of 0.59-0.62 psi/ft. A discrete fracture network model was developed using measured and inferred fracture orientations, distributions and dimensions. A three-phase stimulation program is proposed for RRG-9 ST-1. During the first two stages, water at 140°F, and later 40°F, will be injected to pre-condition and thermally fracture the reservoir. Here, the third stage will consist of a high rate, large volume conventional hydraulic stimulation.

Bradford, Jacob↗