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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Modeling Dust Mineralogical Composition: Sensitivity to Soil Mineralogy Atlases and Their Expected Climate Impacts

Soil dust aerosols are a key component of the climate system, as they interact with short- and long-wave radiation, alter cloud formation processes, affect atmospheric chemistry and play a role in biogeochemical cycles by providing nutrient inputs such as iron and phosphorus. The influence of dust on these processes depends on its physicochemical properties, which, far from being homogeneous, are shaped by its regionally varying mineral composition. The relative amount of minerals in dust depends on the source region and shows a large geographical variability. However, many state-of-the-art Earth system models (ESMs), upon which climate analyses and projections rely, still consider dust mineralogy to be invariant. The explicit representation of minerals in ESMs is more hindered by our limited knowledge of the global soil composition along with the resulting size-resolved airborne mineralogy than by computational constraints. In this work we introduce an explicit mineralogy representation within the state-of-the-art Multiscale Online Nonhydrostatic AtmospheRe CHemistry (MONARCH) model. We review and compare two existing soil mineralogy datasets, which remain a source of uncertainty for dust mineralogy modeling and provide an evaluation of multiannual simulations against available mineralogy observations. Soil mineralogy datasets are based on measurements performed after wet sieving, which breaks the aggregates found in the parent soil. Our model predicts the emitted particle size distribution (PSD) in terms of its constituent minerals based on brittle fragmentation theory (BFT), which reconstructs the emitted mineral aggregates destroyed by wet sieving. Our simulations broadly reproduce the most abundant mineral fractions independently of the soil composition data used. Feldspars and calcite are highly sensitive to the soil mineralogy map, mainly due to the different assumptions made in each soil dataset to extrapolate a handful of soil measurements to arid and semi-arid regions worldwide. For the least abundant or more difficult-to-determine minerals, such as iron oxides, uncertainties in soil mineralogy yield differences in annual mean aerosol mass fractions of up to ∼ 100 %. Although BFT restores coarse aggregates including phyllosilicates that usually break during soil analysis, we still identify an overestimation of coarse quartz mass fractions (above 2 µm in diameter). In a dedicated experiment, we estimate the fraction of dust with undetermined composition as given by a soil map, which makes up ∼ 10 % of the emitted dust mass at the global scale and can be regionally larger. Changes in the underlying soil mineralogy impact our estimates of climate-relevant variables, particularly affecting the regional variability of the single-scattering albedo at solar wavelengths or the total iron deposited over oceans. All in all, this assessment represents a baseline for future model experiments including new mineralogical maps constrained by high-quality spaceborne hyperspectral measurements, such as those arising from the NASA Earth Surface Mineral Dust Source Investigation (EMIT) mission.

Soil dust↗
NASA NTRS2022

Summer Greenland Blocking Diversity and Its Impact on the Surface Mass Balance of the Greenland Ice Sheet

The increase in Greenland Ice Sheet (GrIS) surface runoff since the turn of the century has been linked to a rise in Greenland blocking frequency. However, a range of synoptic patterns can be considered blocked flow and efforts that summarize all blocking types indiscriminately likely fail to capture consequential differences in GrIS response. To account for these differences, we employ ERA5 reanalysis to identify summer blocking using two independent blocking metrics: the Greenland Blocking Index (GBI) and the blocking index of Pelly and Hoskins (2003, https://doi.org/10.1175/1520-0469(2003)060<0743:ANPOB>2.0.CO;2). We then conduct a self-organizing map analysis to objectively classify synoptic conditions during Greenland blocking episodes and identify three primary blocking types: (a) a high-amplitude Omega block, (b) a lower-amplitude, stationary summer ridge, and (c) a cyclonic wave breaking pattern. Using Modèle Atmosphérique Régional output, we document the spatiotemporal progression of the surface energy and mass balance for each blocking type. Relative to all blocking episodes, summer ridge patterns produce more melt over the southern ice sheet, Omega blocks produce more melt across the northern ice sheet, and cyclonic wave breaking patterns produce more melt in northeast Greenland. Our results indicate that the recent trend in summer Greenland blocking was largely driven by an increase in Omega patterns and suggest that Omega blocks have played a central role in the recent acceleration of GrIS mass loss. Furthermore, the GBI exhibited a relative bias toward Omega patterns, which may help explain why it has measured stronger trends in summer Greenland blocking than other blocking metrics.

atmospheric blocking↗
NASA NTRS2023

Characterization of Low-Velocity Impact Damage in Thermoplastic Laminated Composites

The impact damage response of two thermoplastic material systems were compared over a range of impact energies. Eight-inch-square impact specimens with a 24-ply quasi-isotropic layup were manufactured from TC1225 LMPAEK T700G from Toray Industries and APC AS4D/PEKK-FC from Solvay. The effect of the degree of crystallinity (DOC) on the damage response was also investigated using a third set of specimens from the Toray material manufactured with reduced crystallinity. Using a combination of data obtained from X-ray computed tomography (CT) scans and ultrasonic testing (UT), detailed damage maps were created for every interface and ply for selected specimens. Using these damage maps, the delamination size, shape, and area were evaluated at each interface. The presence of fractured fibers was also identified on each ply. The LMPAEK material was found to have fewer and smaller delaminations than the PEKK specimens for impacts at the same energy. However, the LMPAEK specimens contained a larger number of fiber breaks. A similar trend was observed when comparing the baseline LMPAEK specimens with the low-crystallinity LMPAEK specimens. The low-crystallinity specimens had very little delamination but had a large number of plies with fiber breaks. In addition, the LMPAEK specimens often contained lines of fiber fractures in near-surface plies emanating from the contact region that were not present in the PEKK specimens.

Composite Materials↗
NASA NTRS2022

Effects of Amazonian Flying Rivers on Frog Biodiversity and Populations in the Atlantic Rainforest

Given the speed at which humans are changing the climate, species with high degrees of endemism may not have time to avoid extinction through adaptation. We investigated through teleconnection analysis the origin of rainfall that determines the phylogenetic diversity of rainforest frogs and the effects of microclimate differences in shaping the morphological traits of isolated populations (which contribute to greater phylogenetic diversity and speciation). We also investigated through teleconnection analysis how deforestation in Amazonia can affect ecosystem services that are fundamental to maintaining the climate of the Atlantic rainforest biodiversity hotspot. Seasonal winds known as flying rivers carry water vapor from Amazonia to the Atlantic Forest, and the breaking of this ecosystem service could lead Atlantic Forest species to population decline and extinction in the short term. Our results suggest that the selection of morphological traits that shape Atlantic Forest frog diversity and their population dynamics are influenced by the Amazonian flying rivers. Our results also suggest that the increases of temperature anomalies in the Atlantic Ocean due to global warming and in the Amazon forest due to deforestation are already breaking this cycle and threaten the biodiversity of the Atlantic Forest hotspot.

anurans↗
NASA NTRS2023

Direct Measurement of the Spectral Structure of Cosmic-Ray Electrons+Positrons in the Tev Region With Calet on the International Space Station

Detailed measurements of the spectral structure of cosmic-ray electrons and positrons from 10.6 GeV to 7.5 TeV are presented from over 7 years of observations with the CALorimetric Electron Telescope (CALET) on the International Space Station. The instrument, consisting of a charge detector, an imaging calorimeter, and a total absorption calorimeter with a total depth of 30 radiation lengths at normal incidence and a fine shower imaging capability, is optimized to measure the all-electron spectrum well into the TeV region. Because of the excellent energy resolution (a few percent above 10 GeV) and the outstanding e/p separation (10 5 ), CALET provides optimal performance for a detailed search of structures in the energy spectrum. The analysis uses data up to the end of 2022, and the statistics of observed electron candidates has increased more than 3 times since the last publication in 2018. By adopting an updated boosted decision tree analysis, a sufficient proton rejection power up to 7.5 TeV is achieved, with a residual proton contamination less than 10%. The observed energy spectrum becomes gradually harder in the lower energy region from around 30 GeV, consistently with AMS-02, but from 300 to 600 GeV it is considerably softer than the spectra measured by DAMPE and Fermi-LAT. At high energies, the spectrum presents a sharp break around 1 TeV, with a spectral index change from −3.15 to −3.91, and a broken power law fitting the data in the energy range from 30 GeV to 4.8 TeV better than a single power law with 6.9 sigma significance, which is compatible with the DAMPE results. The break is consistent with the expected effects of radiation loss during the propagation from distant sources (except the highest energy bin). We have fitted the spectrum with a model consistent with the positron flux measured by AMS-02 below 1 TeV and interpreted the electron+positron spectrum with possible contributions from pulsars and nearby sources. Above 4.8 TeV, a possible contribution from known nearby supernova remnants, including Vela, is addressed by an event-by-event analysis providing a higher proton-rejection power than a purely statistical analysis.

O. Adriani↗
NASA NTRS2024

3D Printed Materials Characterization for Rapid Prototyping and Plant Growth

Through KSC IRTD funding in 2022, this project brought a list of 18, 3D printed filaments into formal characterization testing to provide a reference for their behaviors under relevant applications. The project format set up a series of tests to expose 3D printed specimens. A total of 1,989 individual 3D printed test specimens were sent across KSC to be scrutinized by three laboratories to fulfill a multidisciplinary assessment of each material TRL. Testing started with 18 materials. Initially, seed germination assays in the PPA, sample materials were enclosed in petri dishes with lettuce seeds on damp germination paper. No significant impacts on lettuce seed germination were observed in this testing. Next, sample coupons were printed and sent for materials testing to the KSC Analysis/Mechanical and Environmental Testing Laboratory, where they were subjected to 14- and 30-day soak periods in solutions used to provide nutrients to plants or to sanitize hardware before and after use. Following a long soak typical of a 30-day plant growout in Hoagland’s solution, 14 materials gained more than 10% of their own mass. This indicated an increased potential for leaching or providing conditions that are not food safe. Materials that exceeded 15% absorption by mass were eliminated from further testing. Based off this result, the team continued with a core list of nine filaments to fulfill Tensile, Flexural, Biofilm formation, and plant growth testing. Those materials were PLA (Raise3D), ABS (Raise3D), PETG (PolyethyleneTerephthalate Glycol) (Raise3D), ASA (Acrylonitrile Styrene Acrylate) (Raise3D), PC (Polycarbonate) (Raise3D), TPU (Thermoplastic polyurethane)-95 (Raise3D), PLA Copper (Gizmodorks), PP (Polypropylene) (Braskem), and HIPS (High Impact Polystyrene) (Gizmodorks). Testing also quantified the spectral impact of using different color 3D printed surfaces in a growth chamber. The material used for spectral testing was PLA. Printing employed a standard surface texture representative of all materials. It was shown through Tensile Testing (ASTM D638-22) that the breaking force of a 3D printed part greatly varied depending on layer orientation. This is common through all materials, and demonstrates that the strength of a 3D printed component can be maximized by layering the material normal to the primary force on the part. Four-point flexural testing (ASTM D790) provided quantities of interest, Flexural modulus, Flexural strength, Flexural stress, and strain at break within a 5% strain limit from each of nine materials. Biofilm formation testing was conducted in the Molecular and Microbiological Laboratory. Testing completed on specimens from each material showed equal formation on the surface. Additional plant growth testing was conducted in the PPA beyond the initial germination testing. The final assessment documents that three materials (PLA, ABS, and PC) have reached TRL 6 through extensive testing, and ultimate end-to-end applied use in experimental or testing conditions (flight and ground). TRL 5 materials (ASA, TPU-95, PLA Copper, PP, PETG, and HIPS) have all been successfully applied in Research and Development for crop growth applications and are ready to be applied in formal testing. TRL 4 materials Nylon910, PLA Carbon Fiber, PPA CF, PPA Glass Fiber (GF), NinjaFlex, and P-filament 721 are materials that were able to be printed and tested, but have yet to show data meeting applied requirements. TRL 3 NylonX, Flex TPE-185, and Nylon were unable to be reliably printed to fulfill testing. These results provide researchers with reference for materials to use during plant growth experimentation, and also set a standard for future characterization work applying 3D printing and materials to testing, research, and experimentation.

Gioia Massa↗
NASA NTRSDate not supplied

Autonomous Lunar Infrastructure Outfitting

The Automated Reconfigurable Mission Adaptive Digital Assembly Systems (ARMADAS) project at NASA Ames Research Center is developing autonomous infrastructure, instrumentation, and spacecraft assembly and manufacturing capabilities for next generation exploration and science missions, with a goal to change the cost scaling of these missions relative to mission size and duration. Using a building-block approach with a 'kit of parts' composed of ultra-light, high-performance mechanical metamaterials, simplified robots leverage the period environment to achieve high levels of autonomy and reliability for in-space and surface assembly of large-scale apertures, solar-arrays, towers, habitats, and other infrastructure. Robots and structure break down into a compact form factor for launch. By leveraging economies of scale and achieving high-packing ratios, ARMADAS technology can revolutionize space missions by breaking the tyranny of the launch shroud, decreasing development times, decreasing mission costs for transformative science capability, and providing a scalable and versatile space infrastructure strategy. An ecosystem of reconfigurable infrastructure modules can be reused, repaired, expanded reconfigured to meet emergency or unforeseen needs, and reduce spare parts.

Christine Gregg↗
NASA NTRSDate not supplied

Simulation of Radiation-Induced DNA Damage With the Code RITRACKS

INTRODUCTION DNA damage is one of the most physiologically important effects of ionizing radiation. Clustered DNA damage events, like double-strand breaks (DSBs), have the most notable biological consequences. DNA damage types depend on both the track structure of the radiation and the spatial organization of the DNA. High linear energy transfer (LET) charged nuclei, found in galactic cosmic rays (GCR), are known to produce large numbers of complex DNA damage events. The human genome is packaged into chromatin, which can take on locus-dependent and cell type-dependent spatial conformations that correspond to epigenetic states, such as more open, extended structures in transcriptionally active chromatin. These epigenetic differences can affect DNA break patterns in response to ionizing radiation, potentially creating distinct DNA repair and signaling outcomes across the genome in different cells. MATERIAL AND METHODS The code RITRACKS (Relativistic Ion Tracks), which simulates stochastic radiation track structures and radiation chemistry, was used to model damage on isolated and histone-bound DNA by various types of ions and photons. The changes made to the code to perform radiation-induced DNA damage, and simulation results on single nucleosomes are given in our recent paper. In this work, the DNA building capabilities of RITRACKS have been extended to simulate more complex DNA structures build on the coarse-grain simulation framework meso-WLCsim. This code can sample generic chromatin fiber conformation ensembles based on the geometry of nucleosomes and mechanical properties of DNA. Using RITRACKS, we simulated the fragment length distributions (FLD) of irradiated DNA structures built using the chromatin conformations of WLCsim and obtained results representative of those obtained with Radiation-Induced Correlated Cleavage with sequencing (RICC-Seq) experiments [6]. We have also performed Fe ion and photon irradiations of K562, IMR90, BJ and RPE-1 cells at NSRL to experimentally validate results. Sample processing and data analysis are in progress and any available preliminary results will be discussed. DISCUSSION The recent updates in the code RITRACKS allow the calculation of several quantities such as the DNA damage yield and the FLD. This approach can be used to model epigenetic state-specific chromatin structure parameters to leverage the epigenetic state data available for many human cell types to infer relative DNA damage sensitivity among genomic loci.

I Plante↗
NASA NTRSDate not supplied

Bosch Carbon Catalyst Regeneration in Water I: Bosch Carbon Removal from Reacted Beads Utilizing Mechanical Agitation

The ability to recover oxygen from metabolic carbon dioxide is crucial for crewed long duration missions in which the atmosphere must be recycled. Two physiochemical methods are primarily employed for this purpose: the Bosch process and the Sabatier reaction. This paper focuses on the Bosch process. It utilizes hydrogen in the presence of a catalyst to form water and solid carbon out of metabolic carbon dioxide. The solid carbon product deposits onto the catalyst and eventually causes reactor over pressurization issues. Multiple methods are currently being investigated to regenerate the catalyst’s surface and break up the pressure causing carbon clogs. This paper explores whether water and mechanical abrasion would work to remove Bosch carbon by testing multiple washing conditions. The different washing conditions involved agitation intensity, heating, duration, and volume of water. It was found that it is possible to break up the clumps of carbon formed in the reactor through agitation with room temperature water in one hour and shows promise for completely cleaning the carbon off the beads’ surface.

Agitation↗
DOE OSTI2020

Heme peptide materials for anti-inflammatory regenerative nanobiomedicine

Heme released as a result of sustained injury leads to toxicity and triggers an inflammatory response and tissue damage. Heme oxygenase, an enzyme, recognizes, binds free heme and breaks it down as a part of the anti-inflammatory response. The present disclosure relates to a class of peptide amphiphiles that mimic the heme oxygenase function, and have shown that the designed peptide is able to bind and break down heme thus validating its potential as an anti-inflammatory agent that promotes tissue repair and useful in wound healing. The disclosed peptide sequence design provides control of amphiphile peptides' supramolecular structure and function. Applicants have shown that the incorporated heme molecule can transport CO, which suggests that the peptides can also transport NO, O2 and reactive oxygens, the molecules which are responsible for vasodilation, neurotransmission and cell death. Besides heme oxygenase function, it is believed that the designed peptides can recognize normal tissue adjacent to the damaged area and the peptide can self-assemble into fibers that promote healthy cell growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

DEMONSTRATION OF MULTI-PHYSICS EVALUATION OF FUEL ROD BURST PROBABILITY WITH BURNUP EXTENSION UNDER LBLOCA CONDITIONS

Extending the fuel discharge burnup level, e.g., from the current limit of rod averaged discharge burnup limit of 62 GWD/MT to a proposed new limit of 75 GWD/MT, can provide significant economic benefits to the current fleet of operating light water reactors (LWRs). It allows for longer operating cycles and improved resource utilization. The major economic gain of longer operating cycles is attributable to the increased capacity factor resulting from decreased refueling time as a fraction of total operating time, as well as fewer assemblies to be discharged for a given amount of energy produced. The main licensing challenges for higher burnup fuel are to ensure fuel rod safety under design basis accident conditions, especially under large-break loss-of-coolant accident (LBLOCA) and reactivity insertion accident (RIA). In this work, two-year cycle core design for a typical 4-loop pressurized water reactor (PWR) is performed with enrichment increased up to 6% and burnup extended to 75 GWD/MT. The fuel rod burst potential evaluations under large-break loss-of-coolant accident (LBLOCA) conditions are subsequently performed using the multi-physics best estimate plus uncertainty analysis framework LOTUS (LOCA Toolkit for the U.S. LWRs) and the preliminary results are presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Methods and systems for operating a redox flow battery system

A method of operating a redox flow battery, may include maintaining a positive electrode compartment pressure greater than a negative electrode compartment pressure, and maintaining a cross-over pressure less than a membrane break-through pressure, wherein the cross-over pressure equals the negative electrode compartment pressure subtracted from the positive electrode compartment pressure. In this way, ionic resistance across the separator can be maintained at a lower level by reducing gas bubbles trapped therein while reducing separator break-through, thereby increasing performance of the redox flow battery system.

25 ENERGY STORAGE↗
DOE OSTI2020

Passive techniques for long-term reactor cooling

In a pressurized water reactor (PWR), emergency core cooling (ECC) responds to depressurization due to a vessel penetration break at the top of the pressure vessel by draining water from a body of water through an injection line into the pressure vessel. A barrier operates concurrently with the ECC to suppress flow of liquid water from the pressure vessel out the vessel penetration break. The barrier may comprise one or more of: (1) an injection line extension passing through the central riser to drain water into the central riser; (2) openings in a lower portion of a central riser to shunt some upward flow from the central riser into a lower portion of the downcomer annulus; and (3) a surge line providing fluid communication between a pressurizer volume at the top of the pressure vessel and the remainder of the pressure vessel which directs water outboard toward the downcomer annulus.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Nucleon off-shell structure and the free neutron valence structure from A=3 inclusive electron scattering measurements

Understanding the differences between the distribution of quarks bound in protons and neutrons is key for constraining the mechanisms of SU(6) spin-flavor symmetry breaking in Quantum Chromodynamics (QCD). While vast amounts of proton structure measurements were done, data on the structure of the neutron is much more spars as experiments typically extract the structure of neutrons from measurements of light atomic nuclei using model-dependent corrections for nuclear effects. Recently the MARATHON collaboration performed such an extraction by measuring inclusive deep-inelastic electron-scattering on helium-3 and tritium mirror nuclei where nuclear effects are expected to be similar and thus be suppressed in the helium-3 to tritium ratio. Here we evaluate the model dependence of this extraction by examining a wide range of models including the effect of using instant-form and light-cone nuclear wave functions and several different parameterizations of nucleon modification effects, including those with and without isospin dependence. We find that, while the data cannot differentiate among the different models of nuclear structure and nucleon modification, they consistently prefer a neutron-to-proton structure function ratio of at $x_B \rightarrow 1$ of $\sim 0.4$ with a typical uncertainty ($1\sigma$) of $\sim0.05$ and $\sim0.10$ for isospin-independent and isospin-dependent modification models, respectively. While strongly favoring SU(6) symmetry breaking models based on perturbative QCD and the Schwinger-Dyson equation calculation, the MARATHON data do not completely rule out the scalar di-quark models if an isospin-dependent modification exist.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

The work summarized in this presentation builds off of these studies, utilizing atomic-scale modeling to discern the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in acetic acid HDO. By considering Pt(111) and Pt-TiO2-interface surface models, adsorption and reaction energetics calculated by density funcational theory provide fundamental insights into the role of both interfacial sites and oxygen vacancies in promoting desired deoxygenation pathways over undesired decarboxylation/decarbonylation pathways.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Reduction of Ultrafine Hematite for a Spouting Bed Chemical Looping Process - Presentation

Chemical looping combustion research has been a topic of great interest since the mid-1990s, although the concept can be traced much further back. It is a combustion technology for fuel utilization that uses a two-reactor system to produce a carbon free effluent stream from the air reactor and a carbon dioxide rich stream from the fuel reactor with oxygen shuttled between the reactors with an oxygen carrier. Chemical looping combustion has been studied extensively because of this inherent separation of the carbon dioxide combustion product from the atmospheric nitrogen over that past 25 years with hundreds of research papers and tens of books. The oxygen carrier is, in general, a solid such as naturally occurring hematite or an engineered carrier like a copper and iron oxide supported on alumina. System technical and economic research activities conducted at the National Energy Technology Laboratory have shown that the costs associated with the carrier, initial and replacement, are a significant factor in the economic viability of the technology. To overcome this economic challenge, the work reported on in this paper investigates the use of a waste iron oxide as the chemical looping oxygen carrier. This waste material is quite unique as it has a particle size of 0.7 um. Given the particle size, the reactions are quite fast. However, the development of a contactor reactor to mix the fuel with the carrier is a fluidization challenge as the material is a Geldart group C material and highly cohesive. Normally, Geldart group C materials are fluidized with either a vibrating bed. This technique is acceptable for low temperature pharmaceuticals production but does not lend itself to much larger reactors used for power production or operation at temperatures in the order of 1100 to 1200 C. Therefore, a hydrodynamic solution was needed to break up the cohesive structures to replace the vibration. In this instance, it was hypothesized that a spouting bed of large Geldart group B or Geldart group D particles could provide the necessary energy to break up the cohesive structures of the Geldart group C material. This paper presents the reduction performance for this novel carrier material in a laboratory spouting bed reactor.

Breault, Ronald↗
DOE OSTI2022

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

Thermochemical conversion of biomass to produce drop-in quality biofuels typically involves hydrodeoxygenation (HDO) steps following catalytic fast pyrolysis (CFP) to remove excess oxygen and create a more stable bio-oil product. HDO involves co-feeding the CFP vapor-phase product and H2 gas over a bi-functional catalyst. Reducible metal oxide-supported noble-metal catalysts (e.g., Pt/TiO2) are promising materials for HDO chemistry, with recent work aiming to elucidate the role of various Pt/TiO2 actives sites (i.e., Pt-metal, TiO2-support, Pt-TiO2-interfacial sites) in the competing desired deoxygenation and undesired decarboxylation/decarbonylation reactions for important classes of CFP vapor model compounds. Carboxylic acids are one important class of bio-derived compounds that has not been studied extensively for HDO on Pt/TiO2, particularly at the atomic level. Past experimental work evaluating Pt/C and Pt/TiO2 catalysts for acetic acid HDO (AA-HDO) demonstrated selectivity toward C-C and C-O bond-dissociation products, respectively. This work utilizes atomic-scale modeling to discern the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in AA-HDO. Using Pt(111) and Pt-TiO2-interface surface models, adsorption and reaction energetics calculated by density functional theory provide fundamental insights into the role of interfacial sites and oxygen vacancies in promoting desired deoxygenation pathways over undesired decarboxylation/decarbonylation pathways.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2022

All-acrylic multigraft copolymer superelastomers

Thermoplastic elastomer compositions comprising acrylic multigraft copolymers are described. The multigraft copolymers comprise a rubbery polyacrylate backbone and a plurality of randomly spaced glassy polyacrylate side chains. The multigraft copolymers can be prepared using a facile grafting through method that can provide copolymers with enhanced purity. The acrylic multigraft copolymers exhibit microphase separated morphologies and “superelastomeric” properties, including an elongation at break, stress at break, and/or strain recovery behavior that exceeds that of conventional triblock copolymer polyacrylate thermoplastic elastomers.

Mays, Jimmy W.↗