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NASA NTRS2014

TPSAS-NF1676L-19616-DND

The present study has three goals: (1) perform an experiment where a simple laminate damage process can be characterized in high detail; (2) evaluate the performance of existing commercially available laminate damage simulation tools by modeling the experiment; (3) observe and understand the underlying physics of damage in a composite honeycomb sandwich structure subjected to low-velocity impact. A quasi-static indentation experiment has been devised to provide detailed information about a simple mixed-mode damage growth process. The test specimens consist of an aluminum honeycomb core with a cross-ply laminate facesheet supported on a stiff uniform surface. When the sample is subjected to an indentation load, the honeycomb core provides support to the facesheet resulting in a gradual and stable damage growth process in the skin. This enables real time observation as a matrix crack forms, propagates through a ply, and then causes a delamination. Finite element analyses were conducted in ABAQUS/Explicit(TradeMark) 6.13 that used continuum and cohesive modeling techniques to simulate facesheet damage and a geometric and material nonlinear model to simulate core crushing. The high fidelity of the experimental data allows a detailed investigation and discussion of the accuracy of each numerical modeling approach.

Mark McElroy↗

DOE OSTI2021

Simultaneous x-ray and neutron 4D tomographic study of drying-driven hydro-mechanical behavior of cement-based materials at moderate temperatures

The drying of cement-based materials is intimately related to their durability, which has significant economic, social and environmental repercussions. The evolution of the saturation of the pore network and the associated drying shrinkage are in fact leading causes of cracking and of the ensuing penetration of aggressive chemicals. This process is highly heterogeneous, due to the thermo-hydric spatial gradients developing in the material from the exposed surfaces to its core and because of local effects, driven by the intrinsically heterogeneous micro-structure (e.g., by the distribution of pores and aggregates). It follows that macroscopic, sample-scale measurements cannot fully disclose the complexity of the underlying processes. In the last few decades, significant advances in full-field techniques have allowed an unprecedented insight into these local processes. For cement-based materials, x-ray and neutron tomography lend themselves as ideal, and highly complementary, tools for the study of their thermo-hydro-mechanical behavior. Notably, the high sensitivity to density variations of x-ray imaging gives access to the developments of fractures, in 4D (3D + time). On the other hand, neutron tomography allows the study of the evolution of the moisture field in 4D, thanks to its high hydrogen sensitivity. The combination of these two techniques provides a unique insight in thermo-hydro-mechanical couplings, e.g., the effect of cracks on the water content field. This contribution presents novel 5D datasets (3D tomographies along time, plus truly simultaneous x-ray and Neutron rapid acquisitions) in-operando of a cement paste and of a concrete sample heated at moderate temperatures (up to 140{sup ∘}C). The analysis of this 5D data-set (once aligned in time and across modalities) allows for example a quantification of the 4D moisture profiles which were found to predict an overall water loss at hydric equilibrium coherent with the corresponding analytical analysis. In the cement paste sample, the x-ray dataset captures the evolution of an extensive cracking network, opening and propagation toward the core of the sample. A novel analysis procedure is here proposed which allows the extraction of these fractures and the analysis of their interplay with local drying as captured through neutron imaging. This for example reveals the depth of penetration of drying in the vicinity of the fractures along time, which is essential for the assessment and calibration of hydro-mechanical coupled models.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

The ARADS Project as an Astrobiological Survey Mission Prototype

An astrobiological survey prior to human arrival will be important for preservation of signs of any existing or past evidence of Martian life, to reduce the risk of unintentional forward contamination of Martian environments in which terrestrial microbes might be able to gain a foothold (e.g., [1]), and to potentially protect the health of any human crews and enable their safe return to Earth. Evaluating for the presence of life and biosignatures may become a critical-path Mars exploration precursor in the not-so-far future, circa 2030-35. The near-subsurface, with its potential combination of volatiles, vapor exchange with the surface, and shelter from surface radiation, will be a primary initial target for in-situ astrobiological investigation. Sample acquisition, drilling and sample handling are key elements of robotic missions that target the subsurface [2], as well as near-surface ground ice deposits. In the mid 2000s, the Mars Astrobiology Field Laboratory (AFL) was proposed as a follow-on mission concept to the Mars Science Laboratory (MSL)/Curiosity rover mission [3]. The AFL would have included precision drilling to 2m, automated sample handling and remote processing of cores. However, the AFL concept needed further development and maturation. The Atacama Rover Astrobiology Drilling Studies (ARADS) project concept [4] was in part AFL-inspired. The 2014 ARADS concept included a medium sized rover, with habitability instruments, including the Phoenix Wet Chemistry Laboratory (WCL) [5], and an enhanced version of the ExoMars Mars Organic Molecule Analyzer (MOMA) Laser Desorption-Linear Ion Trap Mass Spectrometer (LITMS) [6]. ARADS likewise included two biosignature detection instruments -- the Signs of Life Detector (SOLID) immunoassay instrument [7,8] and the Chemical Laptop-derived [9] Planetary In-Situ Capillary Electrophoresis System (PISCES), while mitigating Planetary Protection-relevant contamination issues [10]. ARADS project objectives were to demonstrate the potential science return for such a mission in the context of the search for evidence of life, and technically to demonstrate the feasibility of roving with drilling missions to Mars. ARADS technology goals targeted analog-site demonstrations of automated drilling and sampling, integrated with its mobile habitability and biosignature detection instruments. And ARADS science operations goals developed remote science, contamination mitigation, and communications methods to enable simulating AFL-like science operations with time delays, directed by a remote science team[11]. Five subsequent Mars analog site field demonstrations (in Chile’s hyperarid Atacama Desert, 2016-19) provided a step-by-step development pathway for the ARADS platform’s science capabilities and systems integration, culminating in an integrated remote roving mission simulation in the final ARADS year (2019).

biosignatures↗

DOE OSTI2017

Interpretation of energy deposition data from historical operation of the transient test facility (TREAT)

The Transient Test Reactor (TREAT) at Idaho National Laboratory will resume operations in late 2017 after a 23 year hiatus while maintained in a cold standby state. Over that time period, computational power and simulation capabilities have increased substantially and now allow for new multiphysics modeling possibilities that were not practical or feasible for most of TREAT's operational history. Hence the return of TREAT to operational service provides a unique opportunity to apply state-of-the-art software and associated methods in the modeling and simulation of general three-dimensional steady state and kinetic behavior for reactor operation, and for coupling of the core power transient model to experiment simulations. However, measurements taken in previous operations were intended to predict power deposition in experimental samples, with little consideration of three-dimensional core power distributions. Hence, interpretation of data for the purpose of validation of modern methods can be challenging. For the research discussed herein, efforts are described for the process of proper interpretation of data from the most recent calibration experiments performed in the core, the M8 calibration series (M8-CAL). These measurements were taken between 1990 and 1993 using a set of fission wires and test fuel pins to estimate the power deposition that would be produced in fast reactor test fuel pins during the M8 experiment series. Because of the decision to place TREAT into a standby state in 1994, the M8 series of transients were never performed. However, potentially valuable information relevant for validation is available in the M8-CAL measurement data, if properly interpreted. This article describes the current state of the process of recovery of useful data from M8-CAL measurements and quantification of biases and uncertainties to potentially apply to the validation of multiphysics methods.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2013

Boom clay borehole water, home of a diverse bacterial community

For over two decades, Boom Clay has been studied in the framework of geological disposal of nuclear waste thereby mainly addressing its geochemical properties. Today, also the microbiological properties and the possibility of microbes interacting with radionuclides or repository components including the waste form, in a host formation like Boom Clay are considered [2,3]. In the past, a reference composition for synthetic Boom Clay pore water (BCPW) was derived, based on interstitial water sampled from different layers within the Boom clay [1]. Similarly, the primary aim of this microbiological study was to determine the core BCPW bacterial community and identify representative water samples for future microbial directed lab experiments. In this respect, BCPW was sampled from different Boom Clay layers using the Morpheus piezometer and subsequently analysed by microscopy and molecular techniques, in search for overall shared and abundant micro-organisms. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

Line-of-sight structure toward strong lensing galaxy clusters

We present an analysis of the line-of-sight structure toward a sample of 10 strong lensing cluster cores. Structure is traced by groups that are identified spectroscopically in the redshift range, 0.1 ≤ z ≤ 0.9, and we measure the projected angular and comoving separations between each group and the primary strong lensing clusters in each corresponding line of sight. From these data we measure the distribution of projected angular separations between the primary strong lensing clusters and uncorrelated large-scale structure as traced by groups. We then compare the observed distribution of angular separations for our strong lensing selected lines of sight against the distribution of groups that is predicted for clusters lying along random lines of sight. There is clear evidence for an excess of structure along the line of sight at small angular separations (θ ≤ 6') along the strong lensing selected lines of sight, indicating that uncorrelated structure is a significant systematic that contributes to producing galaxy clusters with large cross sections for strong lensing. The prevalence of line-of-sight structure is one of several biases in strong lensing clusters that can potentially be folded into cosmological measurements using galaxy cluster samples. These results also have implications for current and future studies—such as the Hubble Space Telescope Frontier Fields—that make use of massive galaxy cluster lenses as precision cosmological telescopes; it is essential that the contribution of line-of-sight structure be carefully accounted for in the strong lens modeling of the cluster lenses.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Sub-20 nm Core–Shell–Shell Nanoparticles for Bright Upconversion and Enhanced Förster Resonant Energy Transfer

Upconverting nanoparticles provide valuable benefits as optical probes for bioimaging and Förster resonant energy transfer (FRET) due to their high signal-to-noise ratio, photostability, and biocompatibility; yet, making nanoparticles small yields a significant decay in brightness due to increased surface quenching. Approaches to improve the brightness of UCNPs exist but often require increased nanoparticle size. Here we present a unique core-shell-shell nanoparticle architecture for small (sub-20 nm), bright upconversion with several key features: (1) maximal sensitizer concentration in the core for high near-infrared absorption, (2) efficient energy transfer between core and interior shell for strong emission, and (3) emitter localization near the nanoparticle surface for efficient FRET. This architecture consists of β-NaYbF 4 (core) @NaY 0.8-x Er x Gd 0.2 F 4 (interior shell) @NaY 0.8 Gd 0.2 F 4 (exterior shell), where sensitizer and emitter ions are partitioned into core and interior shell, respectively. Emitter concentration is varied (x = 1, 2, 5, 10, 20, 50, and 80%) to investigate influence on single particle brightness, upconversion quantum yield, decay lifetimes, and FRET coupling. We compare these seven samples with the field-standard core-shell architecture of β-NaY 0.58 Gd 0.2 Yb 0.2 Er 0.02 F 4 (core) @NaY 0.8 Gd 0.2 F 4 (shell), with sensitizer and emitter ions codoped in the core. At a single particle level, the core-shell-shell design was up to 2-fold brighter than the standard core-shell design. Further, by coupling a fluorescent dye to the surface of the two different architectures, we demonstrated up to 8-fold improved emission enhancement with the core-shell-shell compared to the core-shell design. Finally, we show how, given proper consideration for emitter concentration, we can design a unique nanoparticle architecture to yield comparable or improved brightness and FRET coupling within a small volume.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

IAEA CRP on HTGR UAM: Propagation of Phase I cross section uncertainties to Phase II neutronics steady state using SCALE/SAMPLER and PHISICS/RELAP5-3D

The IAEA Coordinated Research Project (CRP) on High Temperature Gas Cooled Reactor (HTGR) Uncertainties in Modeling (UAM) has been actively supported by the HTGR Methods group at Idaho National Laboratory since 2013. The INL team is responsible for the development of the prismatic reactor design exercises, based on the 350 MW General Atomics Modular HTGR (MHTGR). The focus of this paper is the reporting of the INL results obtained for the propagation of the lattice cross section uncertainties to the stand-alone neutronics simulation of the full MHTGR-350 core. For the nominal (i.e. best-estimate) model, a series of fresh and depleted single block and super cell SCALE/KENO and SCALE/NEWT models were developed at INL to assess spectral effects in the MHTGR-350, and a combination of these lattice cells were used to construct 8-group cross section libraries for use in the INL-developed PHISICS/RELAP5-3D code suite. The block-level homogenized libraries were assigned to the 220 fuel zones utilized in the MHTGR-350 PHISICS core model, according to the fresh and mixed fresh/depleted core loading pattern. A set of 1,000 perturbed NEWT lattice and PHISICS/RELAP5-3D core calculations were performed using the stochastic sampling module SAMPLER in SCALE 6.2. The paper discusses the mean and standard deviation values obtained for the eigenvalue, power offset and peak axial power density uncertainty results for this sequence of 1,000 lattice-to-core MHTGR-350 simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Multipurpose epithermal neutron beam on new research station at MARIA research reactor in Swierk-Poland

MARIA reactor is an open-pool research reactor what gives the chance to install uranium fission converter on the periphery of the core. It could be installed far enough not to induce reactivity of the core but close enough to produce high flux of fast neutrons. Special design of the converter is now under construction. It is planned to set the research stand based on such uranium converter in the near future: in 2015 MARIA reactor infrastructure should be ready (preparation started in 2013), in 2016 the neutron beam starts and in 2017 opening the stand for material and biological research or for medical training concerning BNCT. Unused for many years, horizontal channel number H2 at MARIA research rector in Poland, is going to be prepared as a part of unique stand. The characteristics of the neutron beam will be significant advantage of the facility. High flux of neutrons at the level of 2x10{sup 9} cm{sup -2}s{sup -1} will be obtainable by uranium neutron converter located 90 cm far from the reactor core fuel elements (still inside reactor core basket between so called core reflectors). Due to reaction of core neutrons with converter U{sub 3}Si{sub 2} material it will produce high flux of fast neutrons. After conversion neutrons will be collimated and moderated in the channel by special set of filters and moderators. At the end of H2 channel i.e. at the entrance to the research room neutron energy will be in the epithermal energy range with neutron intensity at least at the level required for BNCT (2x10{sup 9} cm{sup -2}s{sup -1}). For other purposes density of the neutron flux could be smaller. The possibility to change type and amount of installed filters/moderators which enables getting different properties of the beam (neutron energy spectrum, neutron-gamma ratio and beam profile and shape) is taken into account. H2 channel is located in separate room which is adjacent to two other empty rooms under the preparation for research laboratories (200 m2). It is planned to create fully equipped complex facility possible to perform various experiments on the intensive neutron beam. Epithermal neutron beam enables development across the full spectrum of materials research for example shielding concrete tests or electronic devices construction improvement. Due to recent reports on the construction of the accelerator for the Boron Neutron Capture Therapy (BNCT) it has the opportunity to become useful and successful method in the fight against brain and other types of cancers not treated with well known medical methods. In Europe there is no such epithermal neutron source which could be used throughout the year for training and research for scientist working on BNCT what makes the stand unique in Europe. Also our research group which specializes in mixed radiation dosimetry around nuclear and medical facilities would be able to carry out research on new detectors and methods of measurements for radiological protection and in-beam (therapeutic) dosimetry. Another group of scientists from National Centre for Nuclear Research, where MARIA research reactor is located, is involved in research of gamma detector systems. There is an idea to develop Prompt-gamma Single Photon Emission Computed Tomography (Pg- SPECT). This method could be used as imaging system for compounds emitting gamma rays after nuclear reaction with thermal neutrons e.g. for boron concentration in BNCT. Inside the room, where H2 channel is located, there is another horizontal channel - H1 which is also unused. Simultaneously with the construction of the H2 stand it will be possible to create special pneumatic horizontal mail inside the H1 channel for irradiation material samples in the vicinity of the core i.e. in the distal part of the H1 channel. It might expand the scope of research at the planned neutron station. Secondly it is planned to equip both stands with moveable positioning system, video system and facilities to perform animal experiments (anaesthesia, vital signs control, imaging devices, positioning). These all above make constructed station unique in the world (uranium fission converter-based beam) and the only one of such intense neutron beam in the Europe. Moreover implementation of the station would allow the development of research on a number of issues for researchers from all over the Europe. One of very important advantages of the station is undisturbed exploitation of the reactor and other vertical and horizontal channels. MARIA reactor operates 6000 hours per year and that amount of time will be achievable for research on the neutron station. It have to be underlined that new neutron station will work parallel to all another ventures. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2022

First 210 solar days of Mars 2020 Perseverance Robotic Operations – Mobility, Robotic Arm, Sampling, and Helicopter

This paper includes the summary, lessonslearned, and upcoming plans for the first 210 Mars solar days(sols) of the mission. The focus of the paper is on roboticoperations which has the primary responsibility for strategicplanning, uplink commanding and downlink analysis forrover mobility and navigation, robotic arm operation, thesampling and caching capability including coring, theadaptive caching assembly and the 2nd sample handlingrobotic arm, and interface to the Mars helicopter Ingenuity.As of Sol 210 the rover has driven 2663.65 meters, executed20764 robotic arm and sampling commands, and hassuccessfully completed 13 helicopter flights covering 2382meters horizontal distance. It includes the OperationsReadiness Tests in preparation for landing, landing and initialcheckouts, strategic route planning to the science destinationand waypoints, surface checkout of all of the roboticscapability of the rover. It also discusses the strategic planningand tactical agility needed for interleaving scienceinvestigation and technology demonstration of the Marshelicopter flights where a minimum distance had to bemaintained between the rover and helicopter during flights. Itdiscusses the challenges with planning robotic operations andaddressing anomalies with the larger uncertainty presentduring early mission operations. It also discusses the impacton robotic operations from lessons incorporated fromprevious missions.

Ono, Hiro↗

DOE OSTI2025

Expedition UT-GOM2-2 Summary

In the summer and fall of 2023, the University of Texas (UT) Deepwater Hydrate Coring Expedition (UT-GOM2-2) drilled, cored, made downhole measurements, and analyzed samples from the seafloor to the base of the gas hydrate stability zone at Site H, in the Walker Ridge Protracted Area Block 313 (Site H, WR313), in the Terrebonne Basin, deepwater Gulf of America (Gulf of Mexico). Analyses of data and samples from the expedition will inform biological, geochemical, and geomechanical models to constrain the role of gas hydrates in the carbon cycle and the potential for gas hydrates as an energy resource.

03 NATURAL GAS↗

DOE OSTI2025

Proceedings of the UT-GOM2-2 Hydrate Pressure Coring Expedition

03 NATURAL GAS↗

DOE OSTI2023

Time Resolved Reflectivity Measurements of Convective Clouds

National Aeronautics and Space Administration's Investigations of Convective Updrafts (INCUS) mission aims to document convective mass flux through changes in the radar reflectivity (ΔZ) in convective cores captured by a constellation of three Ka-band radars sampling the same convective cells over intervals of 30, 90, and 120 s. Here, high spatiotemporal resolution observations of convective cores from surface-based radars that use agile sampling techniques are used to evaluate aspects of the INCUS measurement approach using real observations. Analysis of several convective cells confirms that large coherent ΔZ structure with measurable signal (>5 dB) can occur in less than 30 s and are correlated with underlying convective motions. The analysis indicates that the INCUS mission radar footprint and along track sampling are adequate to capture most of the desirable ΔZ signals. This unique demonstration of reflectivity time-lapse provides the framework for estimating convective mass flux independent from Doppler techniques with future radar observations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

A good mass proxy for galaxy clusters with XMM-Newton

We use a sample of 39 galaxy clusters at redshift z < 0.1 observed by XMM-Newton to investigate the relations between X-ray observables and total mass. Based on central cooling time and central temperature drop, the clusters in this sample are divided into two groups: 25 cool core clusters and 14 non-cool core clusters, respectively. We study the scaling relations of L {sub bol}-M {sub 500}, M {sub 500}-T, M {sub 500}-M {sub g}, and M {sub 500}-Y {sub X}, and also the influences of cool core on these relations. The results show that the M {sub 500}-Y {sub X} relation has a slope close to the standard self-similar value, has the smallest scatter and does not vary with the cluster sample. Moreover, the M {sub 500}-Y {sub X} relation is not affected by the cool core. Thus, the parameter of Y{sub X} may be the best mass indicator.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Wellbore cement alteration and roles of CO 2 and shale during underground hydrogen storage

To mitigate climate change and adopt renewable energy, energy storage is crucial and can be done in the form of hydrogen gas (H 2 ). Subsurface geologic reservoirs are positioned to store H 2 on the largest scales for the longest terms of all potential options. However, H 2 injection may boost reactions that consume hydrogen, generate undesired gases, and alter pore structures of geomedia. To explore the extent of H 2 -associated biotic reactions at a near wellbore location, four experiments were conducted under underground storage conditions with wellbore cement cores and, in most instances, shale samples submerged in synthetic formation brine. Post-reaction gas, aqueous, and solid phase samples were analyzed using olfactory screening and, later, gas chromatography (GC-MS), inductively coupled plasma optical emission spectroscopy (ICP-OES), scanning electron microscopy (SEM), and synchrotron micro-scale x-ray fluorescence (μ-XRF). Within a period of 16 weeks, hydrogen sulfide (H 2 S) was generated in systems containing both H 2 and shale. XRF mapping identified a zone enriched in iron(II) and reduced sulfur along the rim of cement cross sections that was largely associated with CO 2 -induced cement carbonation. Shale did not show noticeable alteration, but there is evidence it contributed to the initial inoculation of the system and provided nutrients for microbes via water-rock interactions. Here, this study considers both rock formations and wellbore cement not previously evaluated concurrently. Findings support understanding and modeling of H 2 -associated biogeochemical reactions during underground hydrogen storage.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Oxygen vacancies enabled enhancement of catalytic property of Al reduced anatase TiO{sub 2} in the decomposition of high concentration ozone

The catalytic decomposition of gaseous ozone (O{sub 3}) is investigated using anatase TiO{sub 2} (A-TiO{sub 2}) and Aluminum-reduced A-TiO{sub 2} (ARA-TiO{sub 2}) at high concentration and high relative humidity (RH) without light illumination. Compared with the pristine A-TiO{sub 2}, the ARA-TiO{sub 2} sample possesses a unique crystalline core-amorphous shell structure. It is proved to be an excellent solar energy “capture” for solar thermal collectors due to lots of oxygen vacancies. The results indicate that the overall decomposition efficiency of O{sub 3} without any light irradiation has been greatly improved from 4.8% on A-TiO{sub 2} to 100% on ARA-TiO{sub 2} under the RH=100% condition. The ozone conversion over T500/ARA-TiO{sub 2} catalyst is still maintained at 95% after a 72 h test under the reaction condition of 18.5 g/m{sup 3} ozone initial concentration, and RH=90%. The results can be explained that T500/ARA-TiO{sub 2} possesses the largest amorphous contour, the lowest crystallinity, the most surface-active Ti{sup 3+}/T{sup i4+}couples, and the most oxygen vacancies. This result opens a new door to widen the application of TiO{sub 2} in the thermal-catalytic field. - Graphical abstract: The anatase-TiO{sub 2} with various oxidation states and oxygen vacancies have been obtained by aluminum-reduction, and the decomposition efficiency of O{sub 3} has been greatly improved from 4.8% to 100% without irradiation under the RH=100% condition. - Highlights: • The decomposition of gaseous ozone over Al reduced TiO2 (ARA-TiO{sub 2}) is firstly reported. • The decomposition efficiency is up to 100% without any light irradiation on ARA-TiO{sub 2} under RH=100% condition. • The ozone conversion is maintained at 95% after a 72 h test, when C{sub inlet}=18.5 g/m{sup 3} and RH=90%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Dynamical Change of Valence States and Structure in NiCu 3 Nanoparticles during Redox Cycling

Alloyed materials are promising candidates to improve catalytic processes. Ni–Cu nanoparticles are used for various reactions, including processes with biomass-derived components. However, dynamical restructuring effects alter the catalytic properties and can deactivate the sample. To understand these structural modifications, a multimodal investigation of NiCu 3 /C was performed to determine compositional and morphological changes during a redox cycle to simulate reduction and oxidation of the catalyst during reaction. We exploit a novel correlative, multimodal approach that combines in situ X-ray absorption spectroscopy (XAS) and in situ scanning transmission electron microscopy and electron energy-loss spectroscopy (STEM-EELS) to describe changes that occur in the sample in realistic conditions. In the fresh sample, there are two morphologies present: core–shell and hollow. Segregation of Cu was observed in both types of particles after synthesis, with Cu being more oxidized in the hollow structures. Upon reduction for 2 h under H 2 at 400 °C, the Cu was reduced, although segregation of Cu and Ni was still observed. Subsequent exposure to O 2 at 400 °C led to a strong reoxidation of Cu with the formation of hollow particles with compositional heterogeneities. The oxidation of metals and segregation phenomena can be related to known catalytic properties of NiCu 3 /C particles, especially regarding the hydrodeoxygenation of 5-hydroxymethylfurfural to 2,5-dimethylfuran.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

A Dataset of 3D Structural and Simulated Transport Properties of Complex Porous Media

Physical processes that occur within porous materials have wide-ranging applications including - but not limited to - carbon sequestration, battery technology, membranes, oil and gas, geothermal energy, nuclear waste disposal, water resource management. The equations that describe these physical processes have been studied extensively; however, approximating them numerically requires immense computational resources due to the complex behavior that arises from the geometrically-intricate solid boundary conditions in porous materials. Here, we introduce a new dataset of unprecedented scale and breadth, DRP-372: a catalog of 3D geometries, simulation results, and structural properties of samples hosted on the Digital Rocks Portal. The dataset includes 1736 flow and electrical simulation results on 217 samples, which required more than 500 core years of computation. This data can be used for many purposes, such as constructing empirical models, validating new simulation codes, and developing machine learning algorithms that closely match the extensive purely-physical simulation. This article offers a detailed description of the contents of the dataset including the data collection, simulation schemes, and data validation.

3D images↗