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DOE OSTI2024

Potential for light-induced separation of critical rare-earth elements

Current methods for separations of critical rare earth elements (REEs) require multi-step, waste-generating procedures that lack the ability to selectively separate similarly sized ions, despite such an onerous process. REEs possess unique optoelectronic properties that are often exploited for photomagnetic or photoluminescent applications but could be harnessed to drive element selective separations. Here, recent work exploring photochemical reactions of REE complexes points to promise for investigating alternative separations using photoactive molecules and macromolecular frameworks, highlighting a possible pathway towards realizing practical REE separations to increase the sustainability and longevity of mining and recycling these elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Preliminary results addressing material qualification using combined ion irradiation and modeling data

Additively-manufactured (AM) materials have attracted increasing attention in recent years as a new method to make novel and customized components. While AM and conventionally produced materials are compositionally similar, they do possess different microstructures, necessitating assessment of materials produced via AM for their behavior in reactor environments. Some microstructures unique to AM materials, such as compositional micro-inhomogeneity and dislocation cell structures, are of particular importance since they may lead to different radiation performance. The performance of AM materials for advanced nuclear reactor applications is of interest to the Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy. The AMMT program aims to demonstrate its new accelerated development and qualification methods via laser powder bed fusion (LPBF) 316 stainless steel (SS). Focusing on material bearing both 316L and 316H specifications, we integrate ion irradiation and modeling. This year, we focus on answering foundational questions related to process variability, alloy chemistry variation, and microchemical segregation. Experimental results provide information and motivate questions to the modeling effort, which aims to develop the ability to model radiation-driven microstructural evolution in additively-manufactured 316 stainless steel under a variety of advanced reactor conditions, including different temperatures, neutron spectra, and fluxes, in a sort of "virtual experiment". We perform in-situ and ex-situ ion irradiations and microstructural characterizations to support the development of AM materials for reactor applications, develop a phase field model of radiation-induced segregation in additively manufactured material with high angle grain boundaries and dislocation cells, and investigate the effect of carbon and chromium content on point defect behavior.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Metallic Phase-Free Zn-Al Mixed Oxide Dual Function Materials Enable High Co Selectivity in Reactive Carbon Capture From Dilute Streams

Scaling conventional carbon capture and utilization methods can be limited by cost and permitting issues associated with transportation of captured CO2. Reactive carbon capture (RCC), in which a single solid-phase dual function material (DFM) is used to both capture CO2 from dilute streams (e.g., flue gas) and catalytically convert the bound species to products in a single unit operation, has the potential to reduce energy and capital costs by over 50% relative to separate capture and conversion. To incentivize adoption, high-value products such as methanol and CO should be targeted. Appealingly, CO can be produced at atmospheric pressure, thereby lowering overall H2 demand; however, high reaction temperatures (> 600 degrees C) and the use of oxidizable transition metals, such as Ni, are often necessary to drive the reverse water-gas shift (RWGS) during reactive desorption of the bound CO2. The sensitivity of these transition metals to oxygen undercuts their utility in point source RCC. To further derisk RCC, it is essential to develop metallic-phase free DFMs that are insensitive to residual oxygen in flue gas and can achieve selective reactive desorption to CO at moderate pressures (< 400 degrees C). To this end, we have developed K-modified Zn-Al mixed oxides (K/ZnAlOx) to convert captured CO2 to CO with > 97% selectivity and yields up to 53% of captured CO2 at 400 degrees C. Complementary in situ spectroscopy studies revealed the role of K-modification in improving RCC performance of unmodified ZnAlOx. The top performing DFM was also subjected to extended RCC cycling with oxygen co-fed with CO2 during the capture test to assess durability under simulated flue gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2020

Novel High Barrier Films for Packaging Food and Medicine

Long manned missions require food packaging to maintain food safety, nutrition, and acceptability for the length of 3-5 years1,2 while the shelf life assigned by NASA for current provisions is 18-24 months1. The focus of this design project was to make a polymer film specifically to function as a high oxygen barrier to later be included in an improved multi-layer packaging system of other specialized polymers with capabilities to allow for a 5-year shelf-life. To qualify as a high oxygen barrier film and to be a successful design for the future packaging, the resulting film is required to have an oxygen transmission rate (OTR) less than 0.06 cc/ m2/24 hr/atm, the standard for the current packaging3. This new film was designed to have a decreased permeability by increasing the “tortuous path” a gas molecule travels to permeate through a film. The increase in the “tortuous path” of a gas molecule is accomplished by introducing a 2D material additive. The additive chosen for this project was hexagonal boron nitride (h-BN) which exfoliates into boron nitride nanosheets (BNNs). Nylon 6 was chosen as the candidate for the matrix. This project is required to determine the best methods to synthesize the sample film and then to test the OTR of the film to determine if this design was successful. This project examined methods for pulverizing polymer resin pellets, h-BN exfoliation, and film fabrication using a hot press. This report includes the exfoliation and analysis of h-BN, procedural preparations for films, and a modeling study of estimated OTR of the h-BN/Nylon. The work in this report did not yield a high barrier composite film because of the laboratory closure in response to COVID -19 guidance but provides a concise method of the additive preparation and film synthesis. This gives a good starting point for future research in high barrier films by 2D additive composites.

Polymer, Nylon, PET, boron nitride, nanocomposite↗

NASA NTRS1982

Hybrid state vector methods for structural dynamic and aeroelastic boundary value problems

A computational technique is developed that is suitable for performing preliminary design aeroelastic and structural dynamic analyses of large aspect ratio lifting surfaces. The method proves to be quite general and can be adapted to solving various two point boundary value problems. The solution method, which is applicable to both fixed and rotating wing configurations, is based upon a formulation of the structural equilibrium equations in terms of a hybrid state vector containing generalized force and displacement variables. A mixed variational formulation is presented that conveniently yields a useful form for these state vector differential equations. Solutions to these equations are obtained by employing an integrating matrix method. The application of an integrating matrix provides a discretization of the differential equations that only requires solutions of standard linear matrix systems. It is demonstrated that matrix partitioning can be used to reduce the order of the required solutions. Results are presented for several example problems in structural dynamics and aeroelasticity to verify the technique and to demonstrate its use. These problems examine various types of loading and boundary conditions and include aeroelastic analyses of lifting surfaces constructed from anisotropic composite materials.

Lehman, L. L.↗

NASA NTRS1993

Evaluation of advanced materials through experimental mechanics and modelling

Composite materials have been frequently used in aerospace vehicles. Very often defects are inherited during the manufacture and damages are inherited during the construction and services. It becomes critical to understand the mechanical behavior of such composite structure before it can be further used. One good example of these composite structures is the cylindrical bottle of solid rocket motor case with accidental impact damages. Since the replacement of this cylindrical bottle is expensive, it is valuable to know how the damages affects the material, and how it can be repaired. To reach this goal, the damage must be characterized and the stress/strain field must be carefully analyzed. First the damage area, due to impact, is surveyed and identified with a shearography technique which uses the principle of speckle shearing interferometry to measure displacement gradient. Within the damage area of a composite laminate, such as the bottle of solid rocket motor case, all layers are considered to be degraded. Once a lamina being degraded the stiffness as well as strength will be drastically decreased. It becomes a critical area of failure to the whole bottle. And hence the stress/strain field within and around a damage should be accurately evaluated for failure prediction. To investigate the stress/strain field around damages a Hybrid-Numerical method which combines experimental measurement and finite element analysis is used. It is known the stress or strain at the singular point can not be accurately measured by an experimental technique. Nevertheless, if the location is far away from the singular spot, the displacement can be found accurately. Since it reflects the true displacement field locally regardless of the boundary conditions, it is an excellent input data for a finite element analysis to replace the usually assumed boundary conditions. Therefore, the Hybrid-Numerical method is chosen to avoid the difficulty and to take advantage of both experimental technique and finite element analysis. Experimentally, the digital image correlation technique is employed to measure the displacement field. It is done by comparing two digitized images, before and after loading. Numerically, the finite element program, ABAQUS (version 5.2), is used to analyze the stress and strain field. It takes advantage of the high speed and huge memory size of modern supercomputer, CRAY Y-MP, at NASA Marshall Space Flight Center.

Yang, Yii-Ching↗

NASA NTRSDate not supplied

An Eddy Current Case Study using NASA’s Transfer Function and Limited-Sample Probability of Detection Guidebooks

Probability of detection (POD) requirements for NASA fracture-critical human-rated systems can be met by (1) claiming ‘similarity’ to NASA Standard Nondestructive Evaluation (NDE) flaw sizes or (2) by inspector-specific POD demonstration, known as NASA Special NDE. Standard NDE flaw sizes are intended to represent the detection capability of most qualified inspectors, and were primarily based on POD studies in the development of the Space Shuttle Program Orbiter fracture control plan. However, these Standard NDE flaw sizes were based on fatigue cracks in flat panels of one material alloy over a limited range of panel thicknesses. While the POD study was comprehensive, the inspection conditions are relatively narrow. An evaluation of similarity between the Standard NDE POD study and flight component conditions is required to apply Standard NDE to specific flight component inspections. A similarity evaluation may include differences in materials, surface finish, component geometry (e.g., curvature, corners, welds), and inspection access. Similarity is typically based on a qualitative engineering evaluation. Recently, NASA published a quantitative methodology to assess similarity. If similarity is not supported by test and analysis, then the methodology provides a transfer function of flaw size for Special NDE POD demonstration. NASA recommends that Special POD demonstrations use flaws that are flight-like or more difficult to detect than flight component flaws, which are commonly induced fatigue cracks. Often, it is not feasible to induce fatigue cracks in flight component geometry, and therefore, a simpler representative geometry is used, commonly a flat panel, for POD demonstration. Inducing cracks in simple geometry specimens can be time-consuming and expensive, and thus, minimizing the number of flawed specimens is desired. Traditionally, NASA Special NDE demonstration was limited to MIL-HDBK-1823A methods or the binomial point-estimate method (PEM), commonly known as 29/29. Recently, NASA published a limited-sample POD (LS-POD) methodology for signal-response NDE techniques (e.g., eddy current) that provides POD demonstration with fewer specimens than previous approaches. LS-POD suggests a minimum of 10 flawed specimens, compared to 29 in the PEM and the suggested minimum of 40 from MIL-HDBK-1823A. The methodology also includes new guidance on evaluating the probability of false calls. In this presentation, these new transfer function and LS-POD methodologies are described and illustrated through an eddy current detection capability of far-side flaws on thin welded panels. A geometry-based transfer function is developed using electro-discharge machined (EDM) notches in flight component and simple geometry to estimate the Special NDE flaw size that is representative of the critical initial flaw size required by the fracture analysis. Then, fatigue cracks are induced in simple flat panels of the transferred flaw size, and the LS-POD methodology is used for Special NDE demonstration.

P. A. Parker↗

DOE OSTI2020

Observation of a C -type short-range antiferromagnetic order in layer spacing expanded FeS

Here, we report neutron diffraction studies of FeS single crystals obtained from Rb x Fe 2-y S 2 single crystals via a hydrothermal method. While no $\sqrt{5}$×$\sqrt{5}$ iron vacancy order or block antiferromagnetic order typical of Rb x Fe 2-y S 2 is found in our samples, we observe C-type short-range antiferromagnetic order with moments pointed along the c axis hosted by a different phase of FeS with an expanded interlayer spacing. The Néel temperature for this magnetic order is determined to be 170 ± 4 K. Our finding of a variant FeS structure hosting this C-type antiferromagnetic order demonstrates that the known FeS phase synthesized in this method is in the vicinity of a magnetically ordered ground state, providing insights into understanding a variety of phenomena observed in FeS and the related FeSe 1-x S x iron chalcogenide system.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Residual Stresses Affect Cell Fragment Movement

Predictive modeling tools such as the finite element method can be of tremendous help in assessing the reliability and long-term performance of photovoltaic modules. In order to obtain accurate results, the proper modeling of materials and manufacturing processes are of utmost importance. Module fabrication introduces thermo-mechanical stresses inside the module laminate, which need to be accounted for as residual stresses in finite element simulations. We found that cell fragment movement and crack opening displacements of fractured silicon cells within modules are affected by those residual stresses. Cell cracking remains a challenging topic in assessing the reliability and durability of damaged modules. Hence, accurately quantifying the separation and movement between cell fragments creates the foundation for establishing reliable lifetime and performance assessments of fractured silicon modules. Here, we present a modeling approach that uses upper and lower bounds to accurately account for the residual stresses introduced by the module lamination process. We designed a four-point flexure coupon test of a laminated, fractured silicon strip to validate our numerical results and found good agreement between our modeling methodology and the experimental data. Finally, we discuss the implications of the residual stresses on the normal crack opening and metallization wear-out of fractured silicon cells.

14 SOLAR ENERGY↗

DOE OSTI2020

Analyzing the Validity of Brazilian Testing Using Digital Image Correlation and Numerical Simulation Techniques

Characterizing the mechanical behavior of rocks plays a crucial role to optimize the fracturing process in unconventional reservoirs. However, due to the intrinsic anisotropy and heterogeneity in unconventional resources, fracture process prediction remains the most significant challenge for sustainable and economic hydrocarbon production. During the deformation tracking under compression, deploying conventional methods (strain gauge, extensometer, etc.) is insufficient to measure the deformation since the physical attachment of the device is restricted to the size of the sample, monitoring limited point-wise deformation, producing difficulties in data retrieval, and a tendency to lose track in failure points, etc. Where conventional methods are limited, the application of digital image correlation (DIC) provides detailed and additional information of strain evolution and fracture patterns under loading. DIC is an image-based optical method that records an object with a camera and monitors the random contrast speckle pattern painted on the facing surface of the specimen. To overcome the existing limitations, this paper presents numerical modeling of Brazilian disc tests under quasi-static conditions to understand the full-field deformation behaviors and finally, it is validated by DIC. As the direct tensile test has limitations in sample preparation and test execution, the Brazilian testing principle is commonly used to evaluate indirectly the tensile strength of rocks. The two-dimensional numerical model was built to predict the stress distribution and full-field deformation on Brazilian disc under compression based on the assumptions of a homogenous, isotropic and linear elastic material. The uniaxial compression test was conducted using the DIC technique to determine the elastic properties of Spider Berea sandstone, which were used as inputs for the simulation model. The model was verified by the analytical solution and compared with the digital image correlation. The numerical simulation results showed that the solutions matched reasonably with the analytical solutions where the maximum deviation of stress distribution was obtained as 14.59%. The strain evolution (normal and shear strains) and displacements along the central horizontal and vertical planes were investigated in three distinguishable percentages of peak loads (20%, 40%, and 90%) to understand the deformation behaviors in rock. The simulation results demonstrated that the strain evolution contours consistently matched with DIC generated contours with a reasonable agreement. The changes in displacement along the central horizontal and vertical planes showed that numerical simulation and DIC generated experimental results were repeatable and matched closely. In terms of validation, Brazilian testing to measure the indirect tensile strength of rocks is still an issue of debate. The numerical model of fracture propagation supported by digital image correlation from this study can be used to explain the fracturing process in the homogeneous material and can be extended to non-homogeneous cases by incorporating heterogeneity, which is essential for rock mechanics field applications.

58 GEOSCIENCES↗

NASA NTRS1995

Graphite fiber textile preform/copper matrix composites

Graphite fiber reinforced/copper matrix composites have sufficiently high thermal conduction to make them candidate materials for critical heat transmitting and rejection components. The term textile composites arises because the preform is braided from fiber tows, conferring three-dimensional reinforcement and near net shape. The principal issues investigated in the past two years have centered on developing methods to characterize the preform and fabricated composite and on braidability. It is necessary to have an analytic structural description for both processing and final property modeling. The structure of the true 3-D braids used is complex and has required considerable effort to model. A structural mapping has been developed as a foundation for analytic models for thermal conduction and mechanical properties. The conductivity has contributions both from the copper and the reinforcement. The latter is accomplished by graphitization of the fibers, the higher the amount of graphitization the greater the conduction. This is accompanied by an increase in the fiber modulus, which is desirable from a stiffness point of view but decreases the braidability; the highest conductivity fibers are simply too brittle to be braided. Considerable effort has been expended on determining the optimal braidability--conductivity region. While a number of preforms have been fabricated, one other complication intervenes; graphite and copper are immiscible, resulting in a poor mechanical bond and difficulties in infiltration by molten copper. The approach taken is to utilize a proprietary fiber coating process developed by TRA, of Salt Lake City, Utah, which forms an itermediary bond. A number of preforms have been fabricated from a variety of fiber types and two sets of these have been infiltrated with OFHC copper, one with the TRA coating and one without. Mechanical tests have been performed using a small-scale specimen method and show the coated specimens to have superior mechanical properties. Final batches of preforms, including a finned, near net shape tube, are being fabricated and will be infiltrated before summer.

Gilatovs, G. J.↗

NASA NTRS2005

Multilayer Composite Pressure Vessels

A method has been devised to enable the fabrication of lightweight pressure vessels from multilayer composite materials. This method is related to, but not the same as, the method described in gMaking a Metal- Lined Composite-Overwrapped Pressure Vessel h (MFS-31814), NASA Tech Briefs, Vol. 29, No. 3 (March 2005), page 59. The method is flexible in that it poses no major impediment to changes in tank design and is applicable to a wide range of tank sizes. The figure depicts a finished tank fabricated by this method, showing layers added at various stages of the fabrication process. In the first step of the process, a mandrel that defines the size and shape of the interior of the tank is machined from a polyurethane foam or other suitable lightweight tooling material. The mandrel is outfitted with metallic end fittings on a shaft. Each end fitting includes an outer flange that has a small step to accommodate a thin layer of graphite/epoxy or other suitable composite material. The outer surface of the mandrel (but not the fittings) is covered with a suitable release material. The composite material is filament- wound so as to cover the entire surface of the mandrel from the step on one end fitting to the step on the other end fitting. The composite material is then cured in place. The entire workpiece is cut in half in a plane perpendicular to the axis of symmetry at its mid-length point, yielding two composite-material half shells, each containing half of the foam mandrel. The halves of the mandrel are removed from within the composite shells, then the shells are reassembled and bonded together with a belly band of cured composite material. The resulting composite shell becomes a mandrel for the subsequent steps of the fabrication process and remains inside the final tank. The outer surface of the composite shell is covered with a layer of material designed to be impermeable by the pressurized fluid to be contained in the tank. A second step on the outer flange of each end fitting accommodates this layer. Depending on the application, this layer could be, for example, a layer of rubber, a polymer film, or an electrodeposited layer of metal. If the fluid to be contained in the tank is a gas, then the best permeation barrier is electrodeposited metal (typically copper or nickel), which can be effective at a thickness of as little as 0.005 in (.0.13 mm). The electrodeposited metal becomes molecularly bonded to the second step on each metallic end fitting. The permeation-barrier layer is covered with many layers of filament-wound composite material, which could be the same as, or different from, the composite material of the inner shell. Finally, the filament-wound composite material is cured in an ov

DeLay, Tom↗

NASA NTRS2011

Asteroid (101955) 1999 RQ36: Spectroscopy from 0.4 to 2.4 Micrometer and Meteorite Analogs

We present reflectance spectra from 0.4 to 2.4 ?m of Asteroid (101955) 1999 RQ36, the target of the OSIRIS-REx spacecraft mission. The visible spectral data were obtained at the McDonald Observatory 2.1-m telescope with the ES2 spectrograph. The infrared spectral data were obtained at the NASA Infrared Telescope Facility using the SpeX instrument. The average visible spectrum is combined with the average near-infrared wavelength spectrum to form a composite spectrum. We use three methods to constrain the compositional information in the composite spectrum of Asteroid (101955) 1999 RQ36 (hereafter RQ36). First, we perform a least-squares search for meteorite spectral analogs using 15,000 spectra from the RELAB database. Three most likely meteorite analogs are proposed based on the least-squares search. Next, six spectral parameters are measured for RQ36 and their values are compared with the ranges in parameter values of the carbonaceous chondrite meteorite classes. A most likely meteorite analog group is proposed based on the depth of overlap in parameter values. The results of the least-squares search and the parametric comparisons point to CIs and/or CMs as the most likely meteorite analogs for RQ36, and COs and CHs as the least likely. RQ36 has a spectrally blue continuum slope that is also observed in carbonaceous chondrites containing magnetite. We speculate that RQ36 is composed of a CM1 -like material. Finally, we compare RQ36 to other B-type asteroids measured by Clark et al. (Clark, B.E. et al. [2010]. J. Geophys. Res. 115, E06005). The results of this comparison are inconclusive. RQ36 is comparable to Themis spectral properties in terms of its albedo, visible spectrum, and near-infrared spectrum from 1.1 to 1.45 micrometers. However, RQ36 is more similar to Pallas in terms of its near-infrared spectrum from 1.6 to 2.3 micrometers. Thus it is possible that B-type asteroids form a spectral continuum and that RQ36 is a transitional object, spectrally intermediate between the two end-members. This is particularly interesting because Asteroid 24 Themis was recently discovered to have H2O ice on the surface (Rivkin, A., Emery, J. [2010]. Nature 464, 1322 1323; Campins, H. et al. [2010a]. Nature 464, 1320 1321).

Clark, Beth Ellen↗

NASA NTRSDate not supplied

Macro-scale Testing and Micromechanics Modeling of Fracture Behaviors for Boron Carbide Composites with Hierarchical Microstructures

With a unique combination of properties including high hardness, low density, wear and corrosion resistance, thermal stability, high neutron absorption, and semi-conductivity, boron carbide (B4C) is a candidate material for various engineering applications that involve extreme environment. The current applications of boron carbide, however, are limited by its intrinsic brittleness due to its strong covalent bonding. To toughen boron carbide, in this work hierarchical microstructure designs was used to provide multiple toughening mechanisms including crack deflection/bridging, micro-crack toughening, etc. Using field assisted sintering, B4C composites with hierarchical microstructure features including graphite platelets, micron and sub-micron sized TiB2 reinforcements were fabricated. The fracture toughness of fabricated B4C composites were previously measured at micro-scale using micro-indentation followed by post-testing microstructure inspection. However, questions including whether the fracture toughness enhancement measured at micro-scale can translate to macro-scale mechanical properties, and what are the fundamental mechanisms behind observed fracture toughness enhancement, remain to be answered. In this study, the fabricated B4C composites were tested using standardized four-point bending method to obtain fracture toughness at macro-scale. In addition, micromechanics modeling was conducted using MAC/GMC code and crack-band model to study the effect of residual stress and weak interphases on fracture behaviors of B4C composites reinforced with TiB2 particles. Through standardized four-point bending tests, fracture toughness enhancements up to 2.85, 3.32, and 3.65 MPa∙m(exp 1/2) (from 2.38 MPa∙m(exp 1/2)) were achieved for B4C composites with graphite platelets addition (micro/nano B4C), with TiB2 formation (micro B4C-TiB2), and with both graphite and TiB2 addition (micro/nano B4C-TiB2) respectively. Micromechanics modeling indicated that introduction of thermal residual stress and weak interphases caused enhanced micro-cracking behavior and resulted in the observed fracture toughness enhancement. These results furthered understanding about the mechanical behaviors at macro-scale and the mechanisms behind observed fracture toughness enhancement for B4C composites with hierarchical microstructures and can provide reference data for the future design of B4C composites with optimized microstructures for further fracture toughness enhancement.

Boron Carbide↗

DOE OSTI2024

Unraveling the impact of initial choices and in-loop interventions on learning dynamics in autonomous scanning probe microscopy

The current focus in Autonomous Experimentation (AE) is on developing robust workflows to conduct the AE effectively. This entails the need for well-defined approaches to guide the AE process, including strategies for hyperparameter tuning and high-level human interventions within the workflow loop. This paper presents a comprehensive analysis of the influence of initial experimental conditions and in-loop interventions on the learning dynamics of Deep Kernel Learning (DKL) within the realm of AE in scanning probe microscopy. We explore the concept of the “seed effect,” where the initial experiment setup has a substantial impact on the subsequent learning trajectory. Additionally, we introduce an approach of the seed point interventions in AE allowing the operator to influence the exploration process. Using a dataset from Piezoresponse Force Microscopy on PbTiO 3 thin films, we illustrate the impact of the “seed effect” and in-loop seed interventions on the effectiveness of DKL in predicting material properties. The study highlights the importance of initial choices and adaptive interventions in optimizing learning rates and enhancing the efficiency of automated material characterization. This work offers valuable insights into designing more robust and effective AE workflows in microscopy with potential applications across various characterization techniques.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Automated Identification of Molecular Crystals’ Packing Motifs

Packing motifs—patterns in how molecules orient relative to one another in a crystal structure—are an important concept in many subdisciplines of materials science because of correlations observed between specific packing motifs and properties of interest. That said, packing motif data sets have remained small and noisy due to intensive manual labeling processes and insufficient labeling schemes. The most prominent labeling algorithms calculate relative interplanar angles of nearest neighbor molecules to determine the packing motif of a molecular crystal, but this simple approach can fail when neighbors are naively sampled isotropically around the crystal structure. To remedy this issue, here we propose an optimization algorithm, which rotates the molecular crystal structure to find representative molecules that inform the packing motif. We package this algorithm into an automated framework—Autopack—which both optimally rotates the crystal structure and labels the packing motif based on the appropriate neighboring molecules. In this work, we detail the Autopack framework and its performance, which shows improvements compared to previous state-of-the-art labeling methods, providing the first quantitative point of comparison for packing motif labeling algorithms. Furthermore, using Autopack (available at https://ipo.llnl.gov/technologies/software/autopack), we perform the first large-scale study of potential relationships between chemicals’ compositions and packing motifs, which shows that these relationships are more complex than previously hypothesized from studies that used only tens of polycyclic aromatic hydrocarbon molecules. Autopack’s capabilities help pose next steps for crystal engineering research focusing not only on a molecule’s adoption of a specific packing motif but also on new structure–property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Strain-Gauge Measurement of Weight of Fluid in a Tank

A method of determining the amount of fluid in a tank is based on measurement of strains induced in tank supports by the weight of the fluid. Unlike most prior methods, this method is nonintrusive: there is no need to insert instrumentation in the tank and, hence, no need to run wires, cables, or tubes through the tank wall. Also unlike most prior methods, this method is applicable even if the fluid in the tank is at supercritical pressure and temperature, because it does not depend on the presence of a liquid/gas interface (as in liquid-level-measuring methods). The strain gauges used in this method are of two types: foil and fiber-optic. Four foil gauges and one or more fiber-optic gauges are mounted on each of the tank-supporting legs. An additional fiber-optic gauge is mounted on an object, made of the same material as that of the tank-supporting legs, that is not subjected to any mechanical load. The reading obtained by the additional fiber-optic gauge is used to compensate for apparent strains caused by changes in temperature. The signals from the foil and fiber-optic gauges are conditioned, then digitized for input to a computer. As the tank is filled or emptied, the deformation in each leg increases or decreases, respectively. Measured deformations of all legs are added to obtain a composite deformation indicative of the change in weight of the tank plus fluid. An initial calibration is performed by recording data at two points (usually, empty and full) for which the mass or weight of fluid is known. It is assumed that the deformations are elastic, so that the line passing through the two points can be used as a calibration curve of mass (or weight) of fluid versus deformation. At the time of reporting the information for this article, a set of foil gauges had been tested on the supports of a 500-gallon (1,900-liter) tank. The gauges were found to be capable of measuring the deformations (up to 22 microstrain) that occurred during filling and emptying the tank. The fluid masses calculated from the gauge readings were found to be accurate within 4.5 percent. It has been estimated that once the fiber-optic gauges are put into operation, it should be possible to determine fluid masses with 3 percent or less. It may be possible to increase accuracy further by increasing the signal-to-noise ratio through the use of more deformable tank supporting legs.

Figueroa, Jorge↗

DOE OSTI2020

System, method, and computer program for creating geometry-compliant lattice structures

A system and method of creating a shape-conforming lattice structure for a part formed via additive manufacturing. The method includes receiving a computer model of the part and generating a finite element mesh. A lattice structure including a number of lattice cellular components may also be generated. Some of the mesh elements of the finite element mesh may be deformed so that the finite element mesh conforms to the overall shape of the part. The lattice structure may then be deformed so that the lattice structure has a cellular periodicity corresponding to the finite elements of the finite element mesh. In this way, the part retains the benefits of its overall shape and the benefits of lattice features without introducing structural weak points, directional stresses, and other structural deficiencies.

36 MATERIALS SCIENCE↗