Investigation of water assisted phase transformation process from AlPO4-5 to AlPO4-tridymite
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Xu, Suochang↗
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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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Variability of bottom carbonate chemistry over the deep coral reefs in the Florida Straits and the impacts of mesoscale processes
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Meteorology & Atmospheric Sciences↗
Optimization of an aerostructural machining process using physics-guided Bayesian stability modelling
Existing algorithms for predicting milling chatter have not been widely adopted in industry since they require specialized instruments to measure the stability inputs. This study describes how the machining process for a meter-scale aluminum aerostructure was optimized using a physics-guided Bayesian stability model. The study was performed in collaboration with an industrial partner on production machines to evaluate the practicality of the proposed method under real-world conditions. For each cutting tool, the Bayesian approach automatically selected a small number of cutting tests, which were monitored using a microphone to observe the chatter frequency. The algorithm learned the system dynamics, cutting forces, and stability map from these test results. A novel algorithm for predicting tool bending stress was incorporated into the test selection algorithm to avoid tool breakage. On average, each set of optimized cutting parameters required less than six tests to identify and were 97% more productive than baseline parameters from the cutting tool manufacturer. The machining program was then further optimized using commercial feedrate scheduling software to remove cutting force spikes and reduce air cutting time. Five components were machined using the optimized process. These results demonstrate the potential for physics-guided Bayesian models to improve productivity in industrial settings.
Cornelius, Aaron [UT Knoxville]↗
Iodine Immobilization by Materials through Sorption and Redox-Driven Processes: A Literature Review
Radioiodine-129 (129I) in the subsurface is mobile and limited information is available on treatment technologies. Scientific literature was reviewed to compile information on materials that could potentially be used to immobilize 129I through sorption and redox-driven processes, with an emphasis on ex-situ processes. Candidate materials to immobilize 129I include iron minerals, sulfur-based materials, silver-based materials, bismuth-based materials, ion exchange resins, activated carbon, modified clays, and tailored materials (metal organic frameworks (MOFS), layered double hydroxides (LDHs) and aerogels). Where available, compiled information includes material performance in terms of (i) capacity for 129I uptake; (ii) long-term performance (i.e., solubility of a precipitated phase); (iii) technology maturity; (iv) cost; (v) available quantity; (vi) environmental impact; (vii) ability to emplace the technology for in situ use at the field-scale; and (viii) ex situ treatment (for media extracted from the subsurface or secondary waste streams). Because it can be difficult to compare materials due to differences in experimental conditions applied in the literature, Part II of this review describes results of laboratory studies for selected materials using a standardized batch loading test.
Moore, Robert C.↗
Maintaining a Flat Li Surface during the Li Stripping Process via Interface Design
Electroplating has been the main focus in mitigating the dendrite growth on the Li-metal electrode; however, the stripping process is equally critical, since the nonsmooth Li surface during stripping will lead to nonuniform local current density, planting the seeds for dendrite growth. In this paper, density functional theory (DFT) and kinetic Monte Carlo (KMC) techniques were combined to investigate the vacancy evolution in Li interfaced with different solid–electrolyte interphase (SEI) materials. It was found that the lithiophilic interface, such as Li/Li 2 O, repels vacancies into the bulk Li, so Li atoms can quickly fill the Li vacancies near the Li/Li 2 O interface and maintain a smooth Li surface. In contrast, the lithiophobic interface, such as Li/LiF, traps Li vacancies toward the interface, and the accumulated Li vacancies form voids and roughen the surface. The predicted critical stripping current density, below which a smooth Li surface will be maintained, is therefore much faster at the lithiophilic interface than that at the lithiophobic interface. It was further revealed that the lithiophilicity at different SEI or coating materials can be ranked as Li/Li 2 O > Li/LiPON > Li/Li 2 CO 3 > Li/LiF based on the calculated interfacial adhesion and accumulation of electron density at the interface. Furthermore, this suggests that interface and coating design at nanoscale can be effective for maintaining a smooth Li surface during the stripping process, solving another challenge to achieving a dendrite-free Li-metal electrode in both liquid and solid electrolytes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Rigid-Rod Sulfonated Polyamide as an Aqueous-Processable Binder for Li-Ion Battery Electrodes
Polymer binders are important components of most battery electrodes, ensuring high performance and long-term durability. Increasing demand for lithium-ion batteries in the automotive, stationary power, and portable electronics industries calls for a greener binder to replace poly(vinylidene difluoride) (PVDF). We evaluate the performance of aqueous solution-processed electrodes prepared with a rigid-rod polymer binder, poly(2,2'-disulfonyl-4,4'-benzidine terephthalamide) (PBDT). The polyamide backbone and double-helical configuration of PBDT give rise to its mechanical strength and rigidity, and its functional nature (H-bonding amides and sulfonates) can provide specific binding with electrode particles. LiFePO 4 electrodes prepared with 3 wt% PBDT show mechanical integrity and cycling stability, achieving over 1000 cycles at 4C rate with negligible capacity decay. These electrodes demonstrate comparable rate performance with their PVDF counterparts while eliminating fluorine from the electrode as well as the organic solvents needed for processing. Furthermore, this study reveals that PBDT holds great potential as a binder for advanced sustainable batteries.
25 ENERGY STORAGE↗
Concerted One-Electron Two-Proton Transfer Processes in Models Inspired by the Tyr-His Couple of Photosystem II
Nature employs a TyrZ-His pair as a redox relay that couples proton transfer to the redox process between P680 and the water oxidizing catalyst in photosystem II. Artificial redox relays composed of different benzimidazole- phenol dyads (benzimidazole models His and phenol models Tyr) with substituents designed to simulate the hydrogen bond network surrounding the TyrZ-His pair have been prepared. When the benzimidazole substituents are strong proton acceptors such as primary or tertiary amines, theory predicts that a concerted two proton transfer process associated with the electrochemical oxidation of the phenol will take place. Also, theory predicts a decrease in the redox potential of the phenol by ~300 mV and a small kinetic isotope effect (KIE). Indeed, electrochemical, spectroelectrochemical, and KIE experimental data are consistent with these predictions. Notably, these results were obtained by using theory to guide the rational design of artificial systems and have implications for managing proton activity to optimize efficiency at energy conversion sites involving water oxidation and reduction.
Huynh, Mioy T.↗
Melt Processing Pretreatment Effects on Enzymatic Depolymerization of Poly(ethylene terephthalate)
Poly(ethylene terephthalate) (PET) is a common thermoplastic material, used in a wide variety of applications (i.e., bottles, fabrics, packaging, electronics, and automotive components). Increasing demand for PET has precipitated a need for improved recycling technology, especially for single-use PET waste. Recently, enzymatic depolymerization has shown promise as an environmentally responsible alternative for PET chemical recycling that yields economically useful products (e.g., terephthalic acid, adipic acid, and ethylene glycol). However, the depolymerization system still suffers from low rates on crystalline PET substrates, and effects of realistic waste streams are not known. In our work, PET waste is pretreated using an ultra-high-speed twin-screw extruder system. PET substrates were modified by various processing pretreatments to allow enzymes better access to depolymerize substrate materials. The effect of varying throughput and mechanical shear on structural properties of the PET waste was analyzed using molecular weight and thermal characterizations. These pretreated samples exhibit modifications in molecular weight, glass transition temperature, crystallinity, and specific surface area. The unpurified leaf-branch compost cutinase enzyme produced from the fed-batch fermentation of Escherichia coli BL21(DE3) was used in enzymatic depolymerization, where a faster reaction was observed as crystallinity was decreased and the specific surface area was increased. The rate of terephthalic acid production was also significantly higher for samples processed at lower mechanical shear with higher throughputs. As a result, this work demonstrates the potential for tailoring pretreatments in pursuit of faster and more energy efficient PET recycling using enzymes, with facile adaptation to the industrial scale for the circular economy.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Inferring Geothermal Reservoir Processes at the Raft River Geothermal Field, Idaho, USA, Through Modeling InSAR-Measured Surface Deformation
Ground surface deformations detected with Interferometric Synthetic Aperture Radar (InSAR) provide valuable information for inferring subsurface reservoir processes that are difficult to observe directly. This study aims at building a reservoir model that honors the available geological, hydrological and geo-mechanical data and also produces ground surface deformation consistent with InSAR measurements at the Raft River Geothermal Field. In the thermo-hydro-mechanical (THM) coupled model developed, the reservoir deforms as a result of the rock’s poroelastic response to changes in hydrologic pressure and thermal expansion/contraction. The results indicate that the observed deformation is the result of pressure decrease in the deep production reservoir and pressure increase in a shallower reservoir that accommodates the injected fluid (likely in the Salt Lake Formation). The combination of the uplift around injection wells with subsidence around the production wells, affected by the Bridge Fault as a flow barrier, creates a complex pattern of surface deformation in which the center of subtle subsidence significantly deviates from the location of the production wells. A parametric study suggests that (1) the Bridge Fault Zone is likely a flow barrier, (2) the surface deformation appears to be insensitive to the presence of the Narrows Structure, and (3) additional flow barriers likely exist to shape the flow system. This case study demonstrates the utility of a high-fidelity forward model that honors available known information and THM coupled processes in understanding geothermal reservoir characteristics.
58 GEOSCIENCES↗
Effect of tectonic processes on biosphere–geosphere feedbacks across a convergent margin
The subsurface is among Earth’s largest biomes, but the extent to which microbial communities vary across tectonic plate boundaries or interact with subduction-scale geological processes remains unknown. Here we compare bacterial community composition with deep-subsurface geochemistry from 21 hot springs across the Costa Rican convergent margin. We find that cation and anion compositions of the springs reflect the dip angle and position of the underlying tectonic structure and also correlate with the bacterial community. Co-occurring microbial cliques related to cultured chemolithoautotrophs that use the reverse tricarboxylic acid cycle (rTCA) as well as abundances of metagenomic rTCA genes correlate with concentrations of slab-volatilized carbon. This, combined with carbon isotope evidence, suggests that fixation of slab-derived CO2 into biomass may support a chemolithoautotrophy-based subsurface ecosystem. We calculate that this forearc subsurface biosphere could sequester 1.4 × 10 9 to 1.4 × 10 10 mol of carbon per year, which would decrease estimates of the total carbon delivered to the mantle by 2 to 22%. Furthermore, based on the observed correlations, we suggest that distribution and composition of the subsurface bacterial community are probably affected by deep tectonic processes across the Costa Rican convergent margin and that, by sequestering carbon volatilized during subduction, these chemolithoautotrophic communities could in turn impact the geosphere.
54 ENVIRONMENTAL SCIENCES↗
Role of the electronically-active amorphous state in low-temperature processed In2O3 thin-film transistors
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99 GENERAL AND MISCELLANEOUS↗
Synergistic single process additive manufacturing of hydro-responsive Ag nanoparticle composites by digital visible light processing 3D printing
Single unit process fabrication of a responsive Ag nanoparticle (NP) chemical hydrogel composite is achieved through digital visible light processing (DLP) 3D printing of a self-assembled nanostructured (multilamellar) resin doped with Ag( i ).
36 MATERIALS SCIENCE↗
Solution-processable porous graphitic carbon from bottom-up synthesis and low-temperature graphitization
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99 GENERAL AND MISCELLANEOUS↗
Evolution of the Data Quality Monitoring and Prompt Processing System in the proto DUNE-SP experiment
The DUNE Collaboration currently operates an experimental program based at CERN which includes a beam test and an extended cosmic ray run of two large-scale prototypes of the massive Liquid Argon Time Projection Chamber (LArTPC) for the DUNE Far Detector. The volume of data collected by the single-phase prototype (protoDUNE-SP) amounts to 3PB and the sustained rate of data sent to mass storage is O(100) MB/s. Data Quality Monitoring was implemented by directing a fraction of the data stream to the protoDUNE prompt processing system (p3s) which is optimized for continuous low-latency calculation of the vital detector metrics and various graphics including event displays. It served a crucial role throughout the life cycle of the experiment. We present our experience in leveraging the CERN computing environment and operating the system over an extended period of time, while adapting to evolving requirements and computing platform.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Process tomography for unitary quantum channels
We study the number of measurements required for quantum process tomography under prior information, such as a promise that the unknown channel is unitary. We introduce the notion of an interactive observable and we show that any unitary channel acting on a d-level quantum system can be uniquely identified among all other channels (unitary or otherwise) with only O(d{sup 2}) interactive observables, as opposed to the O(d{sup 4}) required for tomography of arbitrary channels. This result generalizes to the problem of identifying channels with at most q Kraus operators, and slight improvements can be obtained if we wish to identify such a channel only among unital channels or among other channels with q Kraus operators. These results are proven via explicit construction of large subspaces of Hermitian matrices with various conditions on rank, eigenvalues, and partial trace. Our constructions are built upon various forms of totally nonsingular matrices.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films
Progress has recently been made in developing reactive force fields to describe chemical reactions in systems too large for quantum mechanical (QM) methods. In particular, ReaxFF, a force field with parameters that are obtained solely from fitting QM reaction data, has been used to predict structures and properties of many materials. Important applications require, however, determination of the final structures produced by such complex processes as chemical vapor deposition, atomic layer deposition, and formation of ceramic films by pyrolysis of polymers. This requires the force field to properly describe the formation of other products of the process, in addition to yielding the final structure of the material. We describe a strategy for accomplishing this and present an example of its use for forming amorphous SiC films that have a wide variety of applications. Extensive reactive molecular dynamics (MD) simulations have been carried out to simulate the pyrolysis of hydridopolycarbosilane. The reaction products all agree with the experimental data. After removing the reaction products, the system is cooled down to room temperature at which it produces amorphous SiC film, for which the computed radial distribution function, x-ray diffraction pattern, and the equation of state describing the three main SiC polytypes agree with the data and with the QM calculations. Extensive MD simulations have also been carried out to compute other structural properties, as well the effective diffusivities of light gases in the amorphous SiC film.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗