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DOE OSTI2023

The material challenges of the next generation of concentrated solar power

This is an introductory seminar about the cleantech-to-market pathway with a focus on material innovation in Concentrated Solar Power. This seminar will first lay out the business model of cleantech companies to identify the players in technical innovation. With a summary of the desires of the major player, this seminar will dive into the possibility, potential, and challenges of next-generation Concentrated Solar Power to answer these desires, followed by a detailed discussion on the material challenges. The scope of our project “Scalable, Infiltration-Free Ceramic Matrix Composite for the molten salt receiver” will be presented as one potential way to solve these challenges. In the end, this seminar will present some job opportunities to inspire the audience to participate in cleantech innovation.

42 ENGINEERING↗

DOE OSTI2022

Solubility controls on plutonium and americium release in subsurface environments exposed to acidic processing wastes

To identify the role of waste composition and sediment interactions in controlling Pu and Am mobility in contaminated sediments at Hanford, a legacy nuclear site, Pu and Am concentrations in solutions equilibrated with contaminated sediments from beneath the 216-Z-9 (Z-9) Trench were compared to the solubilities of PuO 2 materials, synthesized by methods representative of the disposed wastes, in the absence of sediments. Furthermore, this work shows that the solubilities of PuO 2 materials synthesized by different methods, and with varying particle sizes, agree with PuO 2 (am,hyd), although dissolution kinetics differed between materials. According to saturation index (SI) calculations, PuO 2 (am,hyd) is likely also controlling Pu release from sediments under conditions where phosphate concentrations are low. However, both Pu-phosphate and Am-phosphate phases, identified in SI calculations and by high resolution transmission electron microscopy, play roles in controlling release in low pH, high phosphate, shallow sediments just below the Z-9 Trench. The elevated phosphate is likely due to decomposition of tributyl phosphate from waste solutions over time. Sediments from deeper in the subsurface beneath the Z-9 Trench are less acidic and contain less phosphate, with Pu solubility likely controlled by PuO 2 (am,hyd) that precipitated following neutralization of the acidic waste stream. Controls on Am concentrations in deeper sediments are more complex and potentially involve sediment adsorption and/or release from Pu (1-x) Am x O 2 following Am in-growth. The concentrations of both Pu and Am were elevated in the colloidal fraction associated with shallow sediments, but not in PuO 2 experiments, suggesting the presence of Pu/Am pseudocolloids (e.g., Pu/Am associated with mineral colloids). However, Pu and Am association with the colloidal size fraction was not observed in deeper sediments, suggesting transport of Pu and Am to these depths beneath the Z-9 Trench was not due to colloidal transport.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

Interaction of amphiphilic lipoarabinomannan with host carrier lipoproteins in tuberculosis patients: Implications for blood-based diagnostics

Lipoarabinomannan (LAM), an amphiphilic lipoglycan of the Mycobacterium tuberculosis cell wall, is a diagnostic target for tuberculosis. Previous work from our laboratory and others suggests that LAM is associated with host serum lipoproteins, which may in turn have implications for diagnostic assays. Our team has developed two serum assays for amphiphile detection: lipoprotein capture and membrane insertion. The lipoprotein capture assay relies on capture of the host lipoproteins, exploiting the biological association of host lipoprotein with microbial amphiphilic biomarkers to “concentrate” LAM. In contrast, the membrane insertion assay is independent of the association between pathogen amphiphiles and host lipoprotein association, and directly captures LAM based on its thermodynamic propensity for association with a supported lipid membrane, which forms the functional surface of an optical biosensor. In this manuscript, we explored the use of these assays for the detection of LAM in sera from adults whose tuberculosis status had been well-characterized using conventional microbiological tests, and endemic controls. Using the lipoprotein capture assay, LAM signal/noise ratios were >1.0 in 29/35 (83%) individuals with culture-confirmed active tuberculosis, 8/13 (62%) individuals with tuberculosis symptoms, but no positive culture for M . tuberculosis , and 0/6 (0%) symptom-free endemic controls. To evaluate serum LAM levels without bias associated with potential differences in circulating host lipoprotein concentrations between individuals, we subsequently processed available samples to liberate LAM from associated host lipoprotein assemblies followed by direct detection of the pathogen biomarker using the membrane insertion approach. Using the membrane insertion assay, signal/noise for detection of serum LAM was greater than that observed using the lipoprotein capture method for culture-confirmed TB patients (6/6), yet remained negative for controls (2/2). Taken together, these results suggest that detection of serum LAM is a promising TB diagnostic approach, but that further work is required to optimize assay performance and to decipher the implications of LAM/host lipoprotein associations for diagnostic assay performance and TB pathogenesis.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1995

Cationic influences upon synaptic transmission at the hair cell-afferent fiber synapse of the frog

The concentrations of inorganic cations (K+, Na+, and Ca2+) bathing the isolated frog labyrinth were varied in order to assess their role in influencing and mediating synaptic transmission at the hair cell-afferent fiber synapse. Experiments employed intracellular recordings of synaptic activity from VIIIth nerve afferents. Recordings were digitized continuously at 50 kHz, and excitatory postsynaptic potentials were detected and parameters quantified by computer algorithms. Particular attention was focused on cationic effects upon excitatory postsynaptic potential frequency of occurrence and excitatory postsynaptic potential amplitude, in order to discriminate between pre- and postsynaptic actions. Because the small size of afferents preclude long term stable recordings, alterations in cationic concentrations were applied transiently and their peak effects on synaptic activity were assessed. Increases in extracellular K+ concentration of a few millimolar produced a large increase in the frequency of occurrence of excitatory postsynaptic potentials with little change in amplitude, indicating that release of transmitter from the hair cell is tightly coupled to its membrane potential. Increasing extracellular Na+ concentration resulted in an increase in excitatory postsynaptic potential amplitude with no significant change in excitatory postsynaptic potential frequency of occurrence, suggesting that the transmitter-gated subsynaptic channel conducts Na+ ions. Decreases in extracellular Ca2+ concentration had little effect upon excitatory postsynaptic potential frequency, but increased excitatory postsynaptic potential frequency and amplitude. These findings suggest that at higher concentrations Ca2+ act presynaptically to prevent transmitter release and postsynaptically to prevent Na+ influx during the generation of the excitatory postsynaptic potential. The influences of these ions on synaptic activity at this synapse are remarkably similar to those reported at the vertebrate neuromuscular junction. The major differences between these two synapses are the neurotransmitters and the higher resting release rate and higher sensitivity of release to increased K+ concentrations of the hair cells over that of motor nerve terminals. These differences reflect the functional roles of the two synapses: the motor nerve terminal response in an all-or-nothing signal consequent from action potential invasion, while the hair cell releases transmitter in a graded fashion, proportionate to the extent of stereocilial deflection. Despite these differences between the two junctions, the similar actions of these elemental cations upon synaptic function at each implies that these ions may participate similarly in the operations of other synapses, independent of the neurotransmitter type.(ABSTRACT TRUNCATED AT 400 WORDS).

NASA Discipline Neuroscience↗

NASA NTRS2006

Using CO2:CO Correlations to Improve Inverse Analyses of Carbon Fluxes

Observed correlations between atmospheric concentrations of CO2 and CO represent potentially powerful information for improving CO2 surface flux estimates through coupled CO2-CO inverse analyses. We explore the value of these correlations in improving estimates of regional CO2 fluxes in east Asia by using aircraft observations of CO2 and CO from the TRACE-P campaign over the NW Pacific in March 2001. Our inverse model uses regional CO2 and CO surface fluxes as the state vector, separating biospheric and combustion contributions to CO2. CO2-CO error correlation coefficients are included in the inversion as off-diagonal entries in the a priori and observation error covariance matrices. We derive error correlations in a priori combustion source estimates of CO2 and CO by propagating error estimates of fuel consumption rates and emission factors. However, we find that these correlations are weak because CO source uncertainties are mostly determined by emission factors. Observed correlations between atmospheric CO2 and CO concentrations imply corresponding error correlations in the chemical transport model used as the forward model for the inversion. These error correlations in excess of 0.7, as derived from the TRACE-P data, enable a coupled CO2-CO inversion to achieve significant improvement over a CO2-only inversion for quantifying regional fluxes of CO2.

Palmer, Paul I.↗

DOE OSTI2026

Divergent trait controls on soluble sugars and starch underlie global strategies of tree carbohydrate storage

Nonstructural carbohydrate (NSC) stores buffer tree metabolism, osmotic regulation, and defense, thereby mediating tolerance and survival under climate extremes. Yet, the functional and evolutionary determinants of interspecific variation in NSC remain elusive, limiting understanding and prediction of forest carbon allocation and mortality under global change. Here, we present a cross-species synthesis of NSC concentrations across multiple organs for 281 woody species from 102 mixed forest communities worldwide, where we quantified species-specific deviations from community means to disentangle intrinsic trait effects from environmental and methodological variation. We found phylogenetic signals in NSC deviations, with coniferous gymnosperms and evergreen species consistently maintaining lower stem soluble sugars and starch concentrations than co-occurring angiosperms and deciduous species, respectively. A global pattern emerged where greater stomatal sensitivity to leaf water potential was associated with declines in the relative concentrations of both sugars and starch. In contrast, xylem hydraulic safety traits showed weak and organ-dependent relationships with NSC concentrations. Sugars increased with photosynthetic capacity and declined with wood density, whereas starch showed the reverse pattern, which aligned with the distinct functional-metabolic roles of sugars and starch. By integrating trait-based ecology with a community-centered framework, our study provides global evidence that stomatal regulation, photosynthetic capacity, specific leaf area, and wood density jointly govern interspecific NSC variation, through contrasting effects on sugars and starch. These are among the most broadly measured traits globally, thus the emergent carbohydrate–trait relationships can have broad applications toward understanding and predicting forest growth and survival under climate change.

tropic system↗

NASA NTRS2006

Use of In Situ Cloud Condensation Nuclei, Extinction, and Aerosol Size Distribution Measurements to Test a Method for Retrieving Cloud Condensation Nuclei Profiles From Surface Measurements

If the aerosol composition and size distribution below cloud are uniform, the vertical profile of cloud condensation nuclei (CCN) concentration can be retrieved entirely from surface measurements of CCN concentration and particle humidification function and surface-based retrievals of relative humidity and aerosol extinction or backscatter. This provides the potential for long-term measurements of CCN concentrations near cloud base. We have used a combination of aircraft, surface in situ, and surface remote sensing measurements to test various aspects of the retrieval scheme. Our analysis leads us to the following conclusions. The retrieval works better for supersaturations of 0.1% than for 1% because CCN concentrations at 0.1% are controlled by the same particles that control extinction and backscatter. If in situ measurements of extinction are used, the retrieval explains a majority of the CCN variance at high supersaturation for at least two and perhaps five of the eight flights examined. The retrieval of the vertical profile of the humidification factor is not the major limitation of the CCN retrieval scheme. Vertical structure in the aerosol size distribution and composition is the dominant source of error in the CCN retrieval, but this vertical structure is difficult to measure from remote sensing at visible wavelengths.

Ghan, Stephen J.↗

NASA NTRS2012

Method to Remove Particulate Matter from Dusty Gases at Low Pressures

Future human exploration of Mars will rely on local Martian resources to reduce the mass, cost, and risk of space exploration launched from Earth. NASA's In Situ Resource Utilization (ISRU) Project seeks to produce mission consumables from local Martian resources, such as atmospheric gas. The Martian atmosphere, however, contains dust particles in the 2-to-10 -micrometer range. These dust particles must be removed before the Martian atmospheric gas can be processed. The low pressure of the Martian atmosphere, at 5 to 10 mbars, prevents the development of large voltages required for a standard electrostatic precipitator. If the voltage is increased too much, the corona transitions into a glow/streamer discharge unsuitable for the operation of a precipitator. If the voltage is not large enough, the dust particles are not sufficiently charged and the field is not strong enough to drive the particles to the collector. A method using electrostatic fields has been developed to collect dust from gaseous environments at low pressures, specifically carbon dioxide at pressures around 5 to 10 mbars. This method, commonly known as electrostatic precipitation, is a mature technology in air at one atmosphere. In this case, the high voltages required for the method to work can easily be achieved. However, in carbon dioxide at low pressures, such as those found on Mars, large voltages are not possible. The innovation reported here consists of two concentric cylindrical electrodes set at specific potential difference that generate an electric field that produces a corona capable of imparting an electrostatic charge to the incoming dust particles. The strength of the field is carefully balanced so as to produce a stable charging corona at 5 to 10 mbars, and is also capable of imparting a force to the particles that drives them to the collecting electrode. There are only two possible ways that dust can be removed from Martian atmospheric gas intakes: with this electrostatic precipitator design, and with the use of filters. However, filters require upstream compression of the gas to be treated because the atmospheric pressure on Mars is too close to vacuum to use a vacuum pump downstream to the filter to draw the gas through the filter. The electrostatic precipitator is the best and more efficient solution for this environment. No other precipitator designs have been developed for the environment of Mars due to the challenges of the low atmospheric pressure. Dust particles are charged using corona generation around the high-voltage discharge electrode, which ionizes gas molecules. Since the atmospheric gas intakes for the ISRU processing chambers will likely be cylindrical, cylindrical precipitator geometry was chosen. The electrostatic precipitator design presented here removes simulated Martian dust particles in the required range in a simulated Martian atmospheric environment. The current-voltage (I-V) characteristic curves taken for the nine precipitator configurations at 9 mbars of pressure showed that a cylindrical collecting electrode 7.0 cm in diameter with a concentric positive high voltage electrode 100 m thick provides the best range of voltage and charging corona current. This precipitator design is effective for the size of the dust particles expected in the Martian atmosphere. Mass determination, as well as microscopic images and particle size distributions of dust collected on a silicon wafer placed directly below the precipitator with the field on and off, showed excellent initial results.

Calle, Carlos↗

NASA NTRS2011

Thermal Energy for Lunar In Situ Resource Utilization: Technical Challenges and Technology Opportunities

Oxygen production from lunar raw materials is critical for sustaining a manned lunar base but is very power intensive. Solar concentrators are a well-developed technology for harnessing the Sun s energy to heat regolith to high temperatures (over 1375 K). The high temperature and potential material incompatibilities present numerous technical challenges. This study compares and contrasts different solar concentrator designs that have been developed, such as Cassegrains, offset parabolas, compound parabolic concentrators, and secondary concentrators. Differences between concentrators made from lenses and mirrors, and between rigid and flexible concentrators are also discussed. Possible substrate elements for a rigid mirror concentrator are selected and then compared, using the following (target) criteria: (low) coefficient of thermal expansion, (high) modulus of elasticity, and (low) density. Several potential lunar locations for solar concentrators are compared; environmental and processing-related challenges related to dust and optical surfaces are addressed. This brief technology survey examines various sources of thermal energy that can be utilized for materials processing on the lunar surface. These include heat from nuclear or electric sources and solar concentrators. Options for collecting and transporting thermal energy to processing reactors for each source are examined. Overall system requirements for each thermal source are compared and system limitations, such as maximum achievable temperature are discussed.

Gordon, Pierce E. C.↗

NASA NTRS1991

Extraterrestrial resources: Implications from terrestrial experience

Terrestrial mining experience indicates that the overwhelming criterion of a potentially economic deposit is its recoverable concentration of the desired mineral or element. Recovery can be based on contrast in physical and/or chemical properties, but processes based on physical properties are typically less expensive. As several processes generally are used in sequence, they have a profound effect on extraction costs. These criteria will also apply to extraterrestrial resources. Although the extreme cost of access to space makes even ordinary materials extremely valuable, this inaccessibility also makes capital and maintenance costs extremely high. The following four development stages will apply, especially with the additional unknowns of an extraterrestrial environment: (1) Exploration for the highest grade of the mineral or element desired (because the extraction plant must be simple, cheap, and rugged to minimize capital and maintenance costs, high grade is extremely important); (2) Laboratory testing of various physical and/or chemical separation techniques on the possible ore to determine if the material can indeed be recovered economically; (3) a pilot plant test, in which a large sample is dug from the deposit to determine excavation rates, power requirements, and equipment wear. (This sample is then run through a pilot mill designed on the basis of the laboratory testing. Pilot plant testing must be carried out at increasing scales, but several trials are generally necessary at each scale before the size of operations can be increased. Moreover, pilot testing is necessary for each new mineral deposit); and (4) Last is the full-scale mine and plant start-up. (New problems invariably occur at this point, but they can be kept to a minimum if the pilot plant tests were realistic). If such a development plan is followed rigorously, major cost overruns, with their potentially disastrous effects on resource developments, can be avoided.

Kuck, David L.↗

DOE OSTI2022

How additives for tin halide perovskites influence the Sn 4+ concentration

Tin halide perovskite (Sn-HPs) photovoltaics could potentially equal or exceed the performance of their more toxic Pb-based analogues if defect state densities, particularly originating from the presence of Sn 4+ , can be significantly decreased. Numerous additives are incorporated into Sn-HPs to minimize the amount of Sn 4+ , including SnF 2 , reducing agents such as hydrazine derivatives, and various antioxidants. However, despite the frequent use of additives to reduce Sn 4+ content, there is limited understanding of how they function and consequently limited guidance for the development of new additives. Herein, we use cyclic voltammetry to probe the redox behavior of SnI 2 , SnI 4 , Sn-HP precursor solutions, and 18 different additives. Through 119 Sn NMR measurements we show that hydrochloride containing additives undergo halide exchange with SnI 4 to form SnI x Cl y , which results in decreased Sn 4+ concentrations and less p-type character in the Sn-HP films. We find that the most effective additive at lowering the Sn 4+ content in FASnI 3 is not capable of reducing SnI 4 or forming SnI x Cl y , but rather it acts as a sacrificial and coordinating antioxidant. In general, when selecting additives for Sn-HPs it is important to account for the redox potential, coordination with Sn species, ability to react with oxygen, and the potential for halide exchange.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Machine learning-based bias-corrected future projections of ozone concentrations from a chemistry-climate model

Reliable projection of future near-surface ozone is crucial for air quality management and health risk assessment. However, potential biases in spatial distribution, magnitude and trends in ozone concentrations simulated by global chemistry-climate models limit their applicability in regional-scale evaluations. In this study, LightGBM, a machine learning (ML) algorithm is applied to correct biases in CESM2-simulated ozone concentrations over China, the United States and Europe and calibrate future ozone projections under two diverse Shared Socioeconomic Pathways (SSP1-2.6 and SSP5-8.5) scenarios from 2020 to 2060. The ML-based correction significantly improves the spatial distribution and reduces the model bias by 40%–60%. It also reverses the potentially incorrect trend of ozone change under SSP1-2.6 in eastern China. When applying ML-based bias correction to CESM2 future projections, warm season mean ozone concentrations decrease across China, the United States, and Europe by –13.5, –17.9, and –13.7 µg/m³, respectively, between 2020 and 2060 in SSP1-2.6, while they increase by 9.4, 2.0, and 5.2 µg/m³ in SSP5-8.5. Decomposition analysis show that changes in anthropogenic emissions dominate future ozone changes in both scenarios, while strong climate penalty from ozone changes occurs in polluted eastern China and climate benefit is found in western China, the United States and Europe under SSP5-8.5. These findings demonstrate the value of combining ML with chemistry-climate models to produce more accurate air quality projections, thereby informing more effective and region-specific environmental protection strategies.

Chemistry Model↗

NASA NTRS1999

Air Force F-16 Aircraft Engine Aerosol Emissions Under Cruise Altitude Conditions

Selected results from the June 1997 Third Subsonic Assessment Near-Field Interactions Flight (SNIF-III) Experiment are documented. The primary objectives of the SNIF-III experiment were to determine the partitioning and abundance of sulfur species and to examine the formation and growth of aerosol particles in the exhaust of F-16 aircraft as a function of atmospheric and aircraft operating conditions and fuel sulfur concentration. This information is, in turn, being used to address questions regarding the fate of aircraft fuel sulfur impurities and to evaluate the potential of their oxidation products to perturb aerosol concentrations and surface areas in the upper troposphere. SNIF-III included participation of the Vermont and New Jersey Air National Guard F-16's as source aircraft and the Wallops Flight Facility T-39 Sabreliner as the sampling platform. F-16's were chosen as a source aircraft because they are powered by the modern F-100 Series 220 engine which is projected to be representative of future commercial aircraft engine technology. The T-39 instrument suite included sensors for measuring volatile and non-volatile condensation nuclei (CN), aerosol size distributions over the range from 0.1 to 3.0 (micro)m, 3-D winds, temperature, dewpoint, carbon dioxide (CO2), sulfur dioxide (SO2), sulfuric acid (H2SO4), and nitric acid (HNO3).

Anderson, Bruce E.↗

DOE OSTI2022

Filament Formation in TaO x Thin Films for Memristor Device Application: Modeling Electron Energy Loss Spectra and Electron Transport

Abstract Although understanding filament formation in oxide‐based memristive devices by theory has emerged, there are still fundamental unanswered questions. Importantly, for practical application of thin films the material in its amorphous state is to be considered, but mostly lacking so far, and details on sub‐stoichiometry are also scarce. To gain insight into the optical and electronic properties of sub‐stoichiometric amorphous tantalum oxide (TaO x ), the electron energy loss spectrum (EELS) of model systems is characterized theoretically and electron transport characteristics are analyzed in detail. Calculated blue‐shifts by increasing sub‐stoichiometry explained the measurements, potentially suggesting estimation of oxygen vacancy concentrations through EEL spectra. Electron transport results based on TaO x material models validated by EELS measurements show that oxygen vacancy filamentary paths are initiated at low bias upon increasing sub‐stoichiometry yet noting an interplay with the local amorphous structure. Contact resistances at interfaces of the TaO x switching layer and a tantalum scavenging layer or titanium nitride electrode are quantified, indicating the possibility for either oxygen vacancy‐ or metal cluster‐based conduction mechanisms at the interface. The computational work, combined with experimental characterization for validation, provides a basis for investigating effects of sub‐stoichiometry on filament formation in TaO x thin film memristive devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Mycosynthesis of Zinc Oxide Nanoparticles Exhibits Fungal Species Dependent Morphological Preference

Filamentous fungi can synthesize a variety of nanoparticles (NPs), a process referred to as mycosynthesis that requires little energy input, do not require the use of harsh chemicals, occurs at near neutral pH, and do not produce toxic byproducts. While NP synthesis involves reactions between metal ions and exudates produced by the fungi, the chemical and biochemical parameters underlying this process remain poorly understood. Here, the role of fungal species and precursor salt on the mycosynthesis of zinc oxide (ZnO) NPs is investigated. This data demonstrates that all five fungal species tested are able to produce ZnO structures that can be morphologically classified into i) well-defined NPs, ii) coalesced/dissolving NPs, and iii) micron-sized square plates. Further, species-dependent preferences for these morphologies are observed, suggesting potential differences in the profile or concentration of the biochemical constituents in their individual exudates. This data also demonstrates that mycosynthesis of ZnO NPs is independent of the anion species, with nitrate, sulfate, and chloride showing no effect on NP production. Finally, these results enhance the understanding of factors controlling the mycosynthesis of ceramic NPs, supporting future studies that can enable control over the physical and chemical properties of NPs formed through this “green” synthesis method.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Tailoring the Angular Mismatch in MoS 2 Homobilayers through Deformation Fields

Ultrathin MoS 2 has shown remarkable characteristics at the atomic scale with an immutable disorder to weak external stimuli. Ion beam modification unlocks the potential to selectively tune the size, concentration, and morphology of defects produced at the site of impact in 2D materials. Combining experiments, first-principles calculations, atomistic simulations, and transfer learning, it is shown that irradiation-induced defects can induce a rotation-dependent moiré pattern in vertically stacked homobilayers of MoS 2 by deforming the atomically thin material and exciting surface acoustic waves (SAWs). Furthermore, the direct correlation between stress and lattice disorder by probing the intrinsic defects and atomic environments are demonstrated. The method introduced in this paper sheds light on how engineering defects in the lattice can be used to tailor the angular mismatch in van der Waals (vdW) solids.

2D materials↗

DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗

DOE OSTI2022

A novel approach for produced water treatment: Supercritical water oxidation and desalination

Produced water generated from oil and gas operations contains significant quantities of environmentally hazardous hydrocarbons, organic chemicals, and inorganic salts. Environmental regulations with impaired water disposal mandates produced water treatment and desalination. Industry standard desalination technologies are energy-intensive and mandate extensive produced water pre-treatment including removal of hydrocarbons constituents for efficient operations. Herein this study investigates a novel process intensification approach integrating supercritical water oxidation (SCWO) unit operation with a supercritical water desalination (SCWD) process for energy efficient produced water treatment and desalination. The coupled SCWD-SCWO process is found to be very energy-efficient and cost effective than existing industry standard desalination technologies. For energy efficient operation, the heat generated from the SCWO of hydrocarbons present in the produced water is used for power generation using a high efficiency and low-cost re-heat Rankine cycle process. The cost of treating produced water with proposed SCWO-SCWD process is independent of the salt concentration. The proposed process has the potential to offer step-change improvements over conventional processes in both the efficiency and cost of produced water treatment: for example, a cost and energy saving of 70% and 100% is calculated for the treatment of produced water containing 250 g/l salt and 10.6 g/l hydrocarbon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗