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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Nebraska Integrated Carbon Capture and Storage Pre-Feasibility Study

In collaboration with the Nebraska Public Power District (NPPD), the Energy & Environmental Research Center (EERC) has conducted a pre-feasibility study for a commercial-scale carbon dioxide (CO 2 ) geologic storage complex in western Nebraska integrated with potential CO 2 capture at Gerald Gentleman Station (GGS). GGS is the largest coal-fired electricity-generating station in Nebraska, emitting 8.5 million metric tons (Mt) of CO 2 annually, and is located near the town of Sutherland. This pre-feasibility (Phase 1) project has been executed as part of the U.S. Department of Energy (DOE) CarbonSAFE program, a multiphase initiative to support the deployment of large-scale carbon capture and storage (CCS) projects. Each CarbonSAFE project is required to demonstrate the potential to capture and store at least 50 million tonnes (Mt) of CO 2 over a 25-year operational period. The EERC and NPPD established a coordination team to identify challenges to a potential Nebraska CCS project, comprising local stakeholder organizations, which met twice in Lincoln and via several Webinars, providing feedback and guidance throughout the pre-feasibility study. The EERC also secured the technical support of Schlumberger Carbon Services and Computer Modelling Group Ltd. (CMG). The project comprised four technical themes, all using published information sources. Regional and stakeholder analysis, including identification of sensitive environmental areas, potential resource conflicts, and strategies for public outreach. A review of geographic and socioeconomic characteristics, in combination with geologic characterization in the subbasinal analysis described below, identified an area to the southwest and within a 75-mile radius of GGS as the most prospective for development of a storage site. This area largely avoided lands with protected status such as wetlands. A public outreach plan has also been developed for implementation in any further phases of CCS assessment in western Nebraska, for example a CarbonSAFE Phase 2 feasibility study. Scenario analysis, addressing economic and regulatory factors. GGS is the only single major source of CO 2 emissions capable of satisfying the CarbonSAFE 50-Mt scale requirement within the study region. Chemical absorption using amines was identified as the most viable technology for postcombustion CO 2 capture at GGS. The total cost of a CCS project at GGS was estimated to be between $67/tonne CO 2 for capture and auxiliary boiler to minimize parasitic load and $70/tonne CO 2 avoided cost, using the Carnegie-Mellon University Integrated Environmental Control Model (IECM). The total avoided cost included the capture facility and parasitic load, a flue gas desulfurization plant required for the use of amine solvent technology, transport via pipeline, and dedicated storage infrastructure. Nebraska has no legislation in place to address typical CCS-specific issues, for example pore space ownership for storage. Long-term liability, therefore, falls under the U.S. Environmental Protection Agency Underground Injection Control (UIC) Class 6 program regulations. Subbasinal analysis, addressing the potential for a dedicated subsurface “container” to store the required 50-Mt quantity of CO 2 . Modeling and simulation studies identified an area to the southwest of GGS with the potential for storage of 50 Mt CO 2 in the Cloverly Formation, comprising sandstones with interbedded and intermingled shales. The area of review (AOR) that would be required for monitoring under a Class VI operating permit was estimated to be as high as 400–700 square miles, due to uncertain pressure effects. The viability of this storage option is subject to significant uncertainty due to the relatively limited amount of existing characterization data available to the pre-feasibility study; for example, dynamic simulation indicated that the proposed storage rate might require as little as two or as many as 14 injection wells. A key uncertainty is the relative proportion and distribution of sandstone and shale within the Cloverly Formation. A preliminary, semiquantitative risk assessment also suggested uncertainty over storage capacity and injectivity constitute the most significant project risks at this pre-feasibility stage. No assessed risks were considered to rule out the possibility of a project moving to deployment. National Risk Assessment Partnership (NRAP) validation, using software tools developed by the National Energy Technology Laboratory (NETL) to assess risks associated with the potential 50-Mt CO 2 storage complex. NRAP tools were used to assess hypothetical leakage scenarios. Results broadly supported the conclusion of the semiquantitative risk analysis – for example, even worst-case analysis of theoretical leakage scenarios found limited migration rates and impacts. In summary, the work undertaken in this Phase 1 pre-feasibility study has shown that western Nebraska has potential to host a commercial-scale CCS project, including a dedicated storage “container” for 50 Mt of CO 2 . However, the following key challenges would need to be overcome: The business case for deploying CCS projects is uncertain; recently announced federal tax credits and sales of CO 2 for enhanced oil recovery may not cover the full costs of a CCS project at GGS, as estimated by this pre-feasibility study. The potential 50-Mt CO 2 dedicated storage container defined in this pre-feasibility study should be regarded as having a relatively low level of readiness to support a CCS project. Public outreach would be a vital element in western Nebraska, where sensitivities around such environmental issues as water resource protection and pipeline construction would need to be carefully addressed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Predicting laser weld reliability with stochastic reduced-order models. Predicting laser weld reliability

Laser welds are prevalent in complex engineering systems and they frequently govern failure. The weld process often results in partial penetration of the base metals, leaving sharp crack-like features with a high degree of variability in the geometry and material properties of the welded structure. Furthermore, accurate finite element predictions of the structural reliability of components containing laser welds requires the analysis of a large number of finite element meshes with very fine spatial resolution, where each mesh has different geometry and/or material properties in the welded region to address variability. We found that traditional modeling approaches could not be efficiently employed. Consequently, a method is presented for constructing a surrogate model, based on stochastic reduced-order models, and is proposed to represent the laser welds within the component. Here, the uncertainty in weld microstructure and geometry is captured by calibrating plasticity parameters to experimental observations of necking as, because of the ductility of the welds, necking – and thus peak load – plays the pivotal role in structural failure. The proposed method is exercised for a simplified verification problem and compared with the traditional Monte Carlo simulation with rather remarkable results.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mapping 3D grain and precipitate structure during in situ mechanical testing of open-cell metal foam using micro-computed tomography and high-energy X-ray diffraction microscopy

Open-cell metal foams are ultra-low-density cellular metals with complex hierarchical structures that span bulk, cell, ligament, and sub-ligament scales and give rise to desirable properties such as high strength-to-weight ratio and excellent energy absorption. Although literature suggests that intrinsic material structures at sub-ligament length scales (e.g., grains and precipitates) play an important role in mechanical behavior of open-cell metal foams, there are very few experimental measurements of such structures in three dimensions and for meaningful volumes of foam. This study seeks to map and track the three-dimensional (3D) grain and precipitate structures of an intact volume of open-cell aluminum foam by advancing microstructural characterization techniques that leverage X-ray micro-computed tomography (μCT) and far-field high-energy X-ray diffraction microscopy (FF-HEDM). A 6%-relative-density aluminum foam sample was mechanically tested in compression while μCT and FF-HEDM measurements were collected at interrupted loading states at beamline 1-ID of the Advanced Photon Source. Further, a new scanning strategy and reconstruction algorithm were established to enable characterization of a foam volume with diameter approximately four times wider than the nominal width of the X-ray beam. The result is a set of maps that detail both the 3D grain and precipitate structures throughout the foam volume at successive strain steps. A novel grain tracking procedure was developed to track individual grains within the foam volume by accounting for the large rigid-body motions that individual ligaments can undergo during mechanical loading. The ability to track grains and precipitate structures in three dimensions throughout large bulk deformation of ultra-low-density polycrystalline materials enables new possibilities for validating numerical models and investigating local failure mechanisms. Furthermore, the methods and procedures developed in this study could be applied to other ultra-low-density structures, such as additively manufactured lattices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Favorable Core/Shell Interface within Co 2 P/Pt Nanorods for Oxygen Reduction Electrocatalysis

Here, nanostructures with nonprecious metal cores and Pt ultrathin shells are recognized as promising catalysts for oxygen reduction reaction (ORR) to enhance Pt efficiency through core/shell interfacial strain and ligand effects. However, core/shell interaction within a real catalyst is complex and due to the presence of various interfaces in all three dimensions is often oversimply interpreted. Using Co 2 P/Pt core/shell structure as a model catalyst, we demonstrate, through density functional theory (DFT) calculations that forming Co 2 P(001)/Pt(111) interface can greatly improve Pt energetics for ORR, while Co 2 P(010)/Pt(111) is highly detrimental to ORR catalysis. We develop a seed-mediated approach to core/shell Co 2 P/Pt nanorods (NRs) within which Co 2 P(001)/Pt(111) interface is selectively expressed over the side facets and the undesired Co 2 P(010)/Pt(111) interface is minimized. The resultant Co 2 P/Pt NRs are highly efficient in catalyzing ORR in acid, superior to benchmark CoPt alloy and Pt nanoparticle catalyst. As the first example of one-dimensional (1D) core/shell nanostructure with an ultrathin Pt shell and a nonprecious element core, this strategy could be generalized to develop ultralow-loading precious-metal catalysts with favorable core/shell interactions for ORR and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Documentation and Instructions for Running Two Python Scripts that Aid in Setting up 3D Measurements using the Polytec 3D Scanning Laser Doppler Vibrometer

Sandia National Laboratories has recently purchased a Polytec 3D Scanning Laser Doppler Vibrometer for vibration measurement. This device has proven to be a very nice tool for making vibration measurements, and has a number of advantages over traditional sensors such as accelerometers. The non-contact nature of the laser vibrometer means there is no mass loading due to measuring the response. Additionally, the laser scanning heads can position the laser spot much more quickly and accurately than placing an accelerometer or performing a roving hammer impact. The disadvantage of the system is that a significant amount of time must be invested to align the lasers with each other and the part so that the laser spots can be accurately positioned. The Polytec software includes a number of nice tools to aid in this procedure; however, certain portions are still tedious. Luckily, the Polytec software is readily extensible by programming macros for the system, so tedious portions of the procedure can be made easier by automating the process. The Polytec Software includes a WinWrap (similar to Visual Basic) editor and interface to run macros written in that programming language. The author, however, is much more proficient in Python, and the latter also has a much larger set of libraries that can be used to create very complex macros, while taking advantage of Python’s inherent readability and maintainability.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Predicting Safety Rod Reactivity Insertion in the Advanced Test Reactor

The Advanced Test Reactor (ATR), and complimentary zero-power ATR Critical (ATRC) reactor, located at Idaho National Labs (INL), are undergoing conversion from Highly Enriched Uranium (HEU) to Low Enriched Uranium (LEU). Both have a variety of testing locations that can receive large variations in flux due to its unique serpentine design, consisting of five lobes surrounding nine flux traps (see Figure 1). Initial criticality and power distribution throughout the core are controlled by core-external outer shim control cylinders (OSCCs). Distinct test loops allow for testing at specific temperatures, pressures, and irradiation conditions such as flux and fission density. The ATR is one of the key nuclear engineering research and testing facilities within the DOE National Laboratory Complex, and the ATRC supports its operation [1]. Currently, the Office of Material Management and Minimization (M3) within the National Nuclear Security Administration of the DOE is working to convert the remaining research reactors, including the ATR, from 93% HEU fuel to 19.75% LEU fuel (LEU) to support non-proliferation [2]. Extensive materials testing at INL and internationally has demonstrated that a high-density uranium molybdenum (U 10Mo) alloy can meet the performance requirements of the remaining high powered research reactors. The current LEU fuel element design is named the LOWE element. However, there are many technical challenges to address before the conversion to LEU can be successful, including the accurate characterization of the reactor core physics with LEU fuel. To ensure safe operation of the ATR, reactor engineers prepare a CSAP (Core Safety Assurance Package) before each cycle. The purpose of the CSAP is to verify the reactor performance calculation used to determine if the selected fuel loading meets operational, experimental, and safety criteria. Many of the criteria in the CSAP are limits on reactivity insertion in various accident scenarios.

42 ENGINEERING↗
DOE OSTI2018

Using Machine Learning to Analyze Factors Determining Cycle-to-Cycle Variation in a Spark-Ignited Gasoline Engine

In this work, we have applied a machine learning (ML) technique to provide insights into the causes of cycle-to-cycle variation (CCV) in a gasoline spark-ignited (SI) engine. The analysis was performed on a set of large eddy simulation (LES) calculations of a single cylinder of a four-cylinder port-fueled SI engine. The operating condition was stoichiometric, without significant knock, at a load of 16 bar brake mean effective pressure (BMEP), at an engine speed of 2500 revolutions per minute. A total of 123 cycles was simulated. Of these, 49 were run in sequence, while 74 were run in parallel. For the parallel approach, each cycle is initialized with its own synthetic turbulent field to generate CCV, as part of another work performed by us. In the current work, we used 3D information from all 123 cycles to compute flame topology and pre-ignition flow-field metrics. We then evaluated correlations between these metrics, and peak cylinder pressure (PCP) employing an ML technique called random forest. The computed metrics form the inputs to the random forest model, and PCP is the output. This model captures the effect of all inputs, as well as interactions between them owing to its decision-tree structure. The goal of this work is to demonstrate (as a first step) that ML models can implicitly learn complex relationships between pre-ignition flow-fields, flame shapes, and the eventual outcome of the cycle (whether a cycle will be a high or a low cycle).

42 ENGINEERING↗
DOE OSTI2018

High Gradient High Shunt Impedance Accelerating Structure

develop an inexpensive accelerating structure with a high gradient and high shunt impedance. Euclid Techlabs proposes to optimize this technology (based on a successful accelerating structure with distributed coupling developed at SLAC) for industrial applications and serial production. Future colliders require high gradient and high efficiency accelerating structures (high shunt impedance). The SLAC accelerator laboratory recently developed a series of accelerating structures with distributed coupling. Such a structure includes one or more parallel waveguides which are loaded by accelerating cavities. This approach allows configurations where no RF power is flowing axially through the accelerating cavity while maintaining a traveling RF wave through the cross-section of the accelerating structure. In this case the accelerating cavities are isolated at the beam pipe. Conventional traveling wave structures typically couple the RF power through the beam pipe. This feature constrains the cavity shunt impedance to relatively small values. For this reason, the distributed coupling design improves efficiency while reducing cost and improving the operational flexibility of particle accelerators. High gradient operation poses the risk of having a high breakdown rates. In traditional standing and traveling wave structures, RF power flows through the accelerating cells. For distributed coupling structures, this risk is reduced because the absence of power flow through the accelerating cavity allows configurations where no power flows through the beam pipe. Finally, the distributed coupling accelerating structure design allows fabricating structures in two halves. This significantly reduces the complexity of machining, brazing and tuning.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

WISP: Watching grid Infrastructure Stealthily through Proxies (Final Technical Report)

The complex interdependencies of cyber systems (sensors and communications), physical grids and associated electricity market operations make protecting electric power grids a significant challenge. The energy sector is constantly under new, targeted, advanced and dangerous cyber-attacks that have the potential to result in the loss of human life. These threats are further exacerbated by our need to modernize the grid. One focus of cyber security research in smart grids is the securing of the SCADA system through advanced intrusion detection systems (IDS) and bad data detection algorithms in state estimation. These methods either require full knowledge of the system topology and parameters or fail to understand the physical behaviors under attack. WISP (Watching grid Infrastructure Stealthily through Proxies) is designed to provide additional protection to the power grid using only publicly available data. In particular, WISP exploits the spatio-temporal nature of the real time locational marginal prices (LMPs), in conjunction with other information such as bids, weather, outages and load data to analyze anomalous power pricing behaviors and then correlate those observations to localize regions of interest and identify potential cyber events. WISP is non-intrusive as the tool is deployed as a service in the Cloud or on premise and provides reliable information to system operators for enhanced situational awareness, without impeding energy delivery functions. The WISP technology comprises three modules: the data-driven anomaly detection core, the vulnerability and risk analysis and the root cause analysis. The data-driven anomaly detection core performs the tasks of feature selection, anomaly detection and attack region localization. The vulnerability and risk analysis module provides system level information of the vulnerable variables and times, assisting the operators in selecting monitoring and protection nodes. The root cause analysis module takes the detection results and identifies potential operational conditions that contribute to the detected anomalies. In Phase I, we have demonstrated the feasibility and effectiveness of WISP. We developed a realistic electricity market simulator capable of generating normal and attack market data under various operational conditions. We developed a series of cyber-attack detection and analysis algorithms and evaluated them under multiple data sources. Finally, we integrated all modules into an end-to-end software, providing functions for data management, data analytics and visualization. Specifically, we have achieved: (i) real-time data acceptance from external utility interfaces with >99% acceptance rate; (ii) high performance anomaly detection algorithms with >98% detection accuracy and <0.1% false alarm rate; and (iii) ultra-low computing delay <50 milliseconds. Additionally, our team developed algorithms to identify the vulnerable variables in electricity market operations and root cause analysis functions to identify major contributors to the price spikes. These ancillary modules are necessary when deploying WISP in real world industry environment. In Phase II, we have demonstrated the effectiveness of WISP software on realistic largescale power systems. We performed red team testing for the Phase I WISP software and identified software vulnerabilities and implemented corresponding mitigation solutions. We adapted the electricity market simulator for the Texas synthetic 2000-bus system and generated datasets for the false data injection attacks. We created database and visualization interfaces for the Texas system and the ISO New England system. We performed software optimization in terms of operation efficiency, computing speed and detection accuracy. Finally, we tested the software on the Texas system and the ISO New England system and evaluated the detection performance. Overall, we achieved above 89% detection rate, below 3% false alarm rate and below 37 seconds of end-to-end detection delay.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Integrated Controls Package for High Performance Interior Retrofit [Slides]

For the last few years, networked lighting control (NLCs) have promised significant energy savings beyond what is achieved through a basic light-emitting diode (LED) lighting retrofit. At the same time, NLCs can substantially increase the cost and complexity of the lighting retrofit. And as lighting system wattage declines because of the increasing efficiency of LEDs, advanced controls have less lighting energy to save and the cost-effectiveness of the NLC investment decreases. But NLCs can be leveraged to achieve significant energy savings and value by enhancing control of other building systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Modeling the Potential Impact of Storage on the US Power Sector in a Multisector Dynamic Context

The electric power sector is expected to grow in size, importance, and complexity around the world as economies expand and electric supply technologies and demand patterns evolve in significant ways. At the same time the electric power sector may see substantial increases in VRE generating technologies which can add variability and uncertainty to the diurnal and seasonal profile of electric supply. With these forces in play, the emergence of modular, flexible electricity storage technologies may have profound impacts on the operation of electric power systems. Here we reduce a storage modeling gap in MSD models by incorporating grid-based electricity storage into the electric sector dynamics of the Global Change Analysis Model-USA (GCAM-USA) with improved power sector representation. We find a potentially significant role for storage technologies in the future of the U.S. power system, with storage capacity ranging from 7.7 to 14.7 GW in 2050 and 13.9 to 31.6 GW in 2100 across several techno-economic scenarios. We also find that storage can help to smooth variability in residual load arising from evolving electricity demands and the introduction of high shares of VRE to the electric grid. This reduces reliance on high-cost peaking generators, improves system-wide capacity factors, and limits curtailment of VRE.

Patel, Pralit L.↗
DOE OSTI2017

Simulation-based Testing of Control Software

It is impossible to adequately test complex software by examining its operation in a physical prototype of the system monitored. Adequate test coverage can require millions of test cases, and the cost of equipment prototypes combined with the real-time constraints of testing with them makes it infeasible to sample more than a small number of these tests. Model based testing seeks to avoid this problem by allowing for large numbers of relatively inexpensive virtual prototypes that operate in simulation time at a speed limited only by the available computing resources. In this report, we describe how a computer system emulator can be used as part of a model based testing environment; specifically, we show that a complete software stack including operating system and application software - can be deployed within a simulated environment, and that these simulations can proceed as fast as possible. To illustrate this approach to model based testing, we describe how it is being used to test several building control systems that act to coordinate air conditioning loads for the purpose of reducing peak demand. These tests involve the use of ADEVS (A Discrete Event System Simulator) and QEMU (Quick Emulator) to host the operational software within the simulation, and a building model developed with the MODELICA programming language using Buildings Library and packaged as an FMU (Functional Mock-up Unit) that serves as the virtual test environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

An Efficient Storage-Driven Machine Learning Model for Performance in the Era of Multimodal Scientific Data

Scientific workflows are increasingly relying on machine learning (ML), simulation, and hybrid techniques to predict, understand, and optimize the behavior of complex experiments. High-performance computing has greatly improved researchers’ ability to acquire diverse data modalities in these workflows. Recent studies suggest that the performance of machine learning models can be improved by integrating data from various sources. Unfortunately, these workloads pose unprecedent pressure on the network storage to meet the demands associated with accessing these multimodal data. To mitigate the impact of intensive IO, we propose a solution that utilizes a multi-tier High-Performance Computing (HPC) distributed storage and data processing framework, placing computation where the data resides for better performance. By adopting this project, the scientific community will gain new opportunities to explore multimodal storage-driven possibilities, integrating multiple scientific data sources with advanced streaming frameworks. Additionally, our framework effectively utilizes computing resources and bridges the gaps identified by HPC experts. Our proposed approach tackles scalability and persistence challenges by leveraging native persistency, which has posed difficulties in traditional approaches. Furthermore, we seek to enhance fault-tolerance and load-balance of computations by leveraging real-time streaming in diverse scientific computing environments, thereby propelling advanced scientific computing research into the next generation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Insights of Boundary Layer Turbulence Over the Complex Terrain of Central Himalaya from GVAX Field Campaign

Limited observations hinder understanding of turbulent characteristics in mountainous terrain resulting from heating or cooling of slopes, wind, vertical motions, and heat or moisture advection, which disperse aerosols and other pollutants over the region. In this study, the 1290 MHz radar wind profiler data are utilized to compute the boundary layer height (BLH), the refractive index structure constant (C n 2 ), and the energy dissipation rate (ε) over the central Himalayan site for the period of November 2011 to March 2012, from the intense Ganges Valley Aerosol Experiment (GVAX) field measurements. The radar wind profiler (RWP) based estimation of BLH and ε is validated against the radiosonde, representing the effectiveness of the datasets for further investigation. The strong seasonal variation of log C n 2 and log ε, with average values of ≈ -12 m -2/3 and -2 m 2 s -3 , respectively, is associated with the mountain-induced local circulations and stability in the atmospheric boundary layer. The weak stratification during weak flow is found to be responsible for deep mixing, particularly in the nocturnal boundary layer in spring. Furthermore, the level of cloud cover significantly impacts the strength of turbulence, with the highest cloud cover resulting in a substantial increase in log C n 2 (approximately -11 m -2/3 ) due to intense updraft and downdraft motions compared to clear skies. Additionally, the distribution of aerosol loading across the site, coupled with the behavior of BLH, atmospheric stability, and orographic-induced circulations, implies distinctive seasonal mechanisms for transporting aerosols toward the mountains. This study offers valuable insights into the diurnal and seasonal patterns of turbulent mixing and the mechanisms behind the transport of pollutants through boundary layer processes over the region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Aqueous buffer solution-induced crystallization competes with enzymatic depolymerization of pre-treated post-consumer poly (ethylene terephthalate) waste

In this paper, the complex relationship between kinetics and substrate morphology during enzymatic depolymerization of melt processed poly(ethylene terephthalate) (PET) is explored and the effects of competing transformations are analyzed. Extruded PET substrates from post-consumer recycled PET (RPET) bottles flakes subjected to enzymatic depolymerization are examined to reveal increases in crystallinity from ~10% post-extrusion to >30% after 3 days of depolymerization as well as increases in glass transition temperature (T g ) from ~66°C to > 80°C. Further investigation into this behavior shows that post-extrusion RPET substrates do not exhibit changes in crystallinity when subjected to dry annealing at 65°C in an oven over 7 days, but they do experience annealing in depolymerization buffer solution with no enzymes at 65°C within 3 days. This difference may be attributed to plasticization of PET in the presence of water, also known as solvent induced crystallization. The impact of this plasticized annealing behavior is demonstrated by subjecting RPET substrates to increasing enzyme-to-substrate loads. As enzyme load increases, overall conversion of substrates increases despite crystallinity also increasing to similar levels regardless of the initial enzyme loading. The competition between depolymerization and crystallization suggests that the rate at which PET substrates are depolymerized at the operational temperature is integral to achieving high conversion to monomeric product. This, in turn, also suggests that savings from lowered enzyme loadings may be more detrimental than helpful in pursuing the most cost-effective recycling systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Crystallographic Texture, Structure, and Stress Transmission in Nugget Sandstone Examined With X‐Ray Tomography and Diffraction Microscopy

Subsurface processes in sandstones are controlled by porosity, permeability, and deformation mechanisms, all of which are controlled by a complex interplay of crystallographic rock texture, structure, and micromechanics. Texture, structure, and micromechanics have historically been studied using optical and electron microscopy of thin-sections. Here, we employed a new combination of in situ X-ray tomography and ray diffraction microscopy to study crystallographic texture, structure, and grain stresses in 3D. We examined these features in a sample of Nugget sandstone, a sandstone constituting hydrocarbon reservoirs across the American West. Our aims are threefold. First, we demonstrate the utility of X-ray diffraction microscopy probes for revealing texture, structure, and stress transmission in 3D. Second, we apply these techniques to Nugget sandstone and discuss findings in the context of prior work. Third, we study grain stress tensor evolution during mechanical compression to examine whether their heterogeneity and orientation evolution reflect that of inter-particle forces in granular materials. Our results show: (a) larger grains featured higher intra-granular misorientations, possibly from an increased prevalence of cements; (b) pores closed parallel to the loading direction and opened normal to loading; (c) grain stresses featured heterogeneity and orientations similar to inter-particle forces in non-cohesive granular materials; (d) grains featured compressive stresses in the loading direction and tensile stresses orthogonal to the loading direction, the latter resisting sample dilation and grain separation. Our work demonstrates the first known application of multi-modal X-ray tomography and diffraction microscopy to sandstone, providing new 3D insight into the nature of quartz cement and stress evolution.

high energy diffraction microscopy↗
DOE OSTI2016

Hydroxy double salts loaded with bioactive ions: Synthesis, intercalation mechanisms, and functional performance

The intercalation of the anions of diclofenac (Dic), naproxen (Nap), and valproic acid (Val) into three hydroxy double salts (HDSs) has been explored in this work. Experiments were performed with [Co{sub 1.2}Zn{sub 3.8}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (CoZn-NO{sub 3}), [Ni{sub 2}Zn{sub 3}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (NiZn-NO{sub 3}) and [Zn{sub 5}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (Zn-NO{sub 3}). It proved possible to intercalate diclofenac and naproxen into all three HDSs. In contrast, Val could be intercalated into CoZn-NO{sub 3} but when it was reacted with Zn-NO{sub 3} the HDS structure was destroyed, and the product comprised ZnO. Successful intercalation was verified by X-ray diffraction, IR spectroscopy, and elemental microanalysis. Molecular dynamics simulations showed the Dic and Nap ions to arrange themselves in an “X” shape in the interlayer space, forming a bilayer. Val was found to adopt a position with its aliphatic groups parallel to the HDS layer, again in a bilayer. In situ time resolved X-ray diffraction experiments revealed that intercalation of Dic and Nap into CoZn-NO{sub 3} and Zn-NO{sub 3} is mechanistically complex, with a number of intermediate phases observed. In contrast, the intercalation of all three guests into NiZn-NO{sub 3} and of Val into CoZn-NO{sub 3} are simple one step reactions proceeding directly from the starting material to the product. The HDS-drug composites were found to have sustained release profiles. - Graphical abstract: Seven new drug intercalates of hydroxy double salts (HDSs) have been prepared and characterised. The intercalation mechanisms have been explored, and the drug release properties of the HDS/drug composites quantified. Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗