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At least 91 records · Page 5

Compatibility Screening of Explosive‐Inert Mixtures

Inert materials are necessary components in explosive devices and they must be tested for compatibility with the explosive materials to ensure that the device will function as expected over its lifetime in representative environments. True compatibility testing is time-consuming and expensive and so compatibility screening is often used as an early assessment. The screening is carried out with analytical methods run at temperatures exceeding those that the device will encounter in its lifetime. Shortcomings of this approach are discussed and improvements using a transient contact method and microcalorimetry are proposed. Typical screening results and microcalorimetry results are compared for a polyurethane adhesive—PBX 9502 combination.

36 MATERIALS SCIENCE↗

Predicting compatibility between ferredoxins and the Fe protein of nitrogenase using in silico protein modeling

Biological nitrogen fixation is the process by which certain bacteria and archaea use the enzyme nitrogenase to reduce atmospheric nitrogen into bioavailable ammonium. Engineering non‐nitrogen‐fixing organisms, like plants, to use nitrogenase could reduce dependency on synthetic fertilizer and mitigate the environmental impacts of industrial fertilizer production. However, nitrogenase activity requires delivery of reducing power by small electron carrying proteins known as ferredoxins and flavodoxins, and successfully engineering nitrogenase into new systems will require a mechanistic understanding of electron delivery by these proteins. Most organisms often have multiple ferredoxins, raising the question of which ferredoxin can support nitrogenase activity. The purpose of this study is to gain insight into how we can predict which ferredoxin is compatible with the Fe protein, the component of nitrogenase that interacts with ferredoxin or flavodoxin. Our in silico protein–protein docking simulations reveal that most ferredoxins and flavodoxins involved in nitrogen fixation have the shortest distance (≤10 Å) between their redox cofactor and the [4Fe‐4S] cluster of the Fe protein. We found shorter cofactor distance contributes to faster intermolecular electron tunneling rates. Bacterial ferredoxins that play a role in nitrogen fixation also exhibit more complementary interactions with the Fe protein than bacterial and plant ferredoxins not involved in this process. Heterologous expression of a set of ferredoxins from both nitrogen‐fixing and non‐nitrogen‐fixing bacteria in the diazotroph Rhodopseudomonas palustris supports our model‐derived prediction that shorter distances between the electron‐carrying cofactors favor nitrogenase compatibility. These findings offer a framework to predict and potentially enhance ferredoxin–nitrogenase compatibility, which will help to improve our ability to engineer nitrogen fixation into non‐nitrogen‐fixing organisms like plants.

59 BASIC BIOLOGICAL SCIENCES↗

Anodization Compatibility of Eutectic Aluminum–Cerium Alloys

Anodizing is the most common method for producing corrosion resistant layer coatings for aluminum alloys. It is possible to use anodizing with most commercial aluminum alloys to increase material corrosion resistance, but often the brittle, passive oxide layer formed during anodization does not adhere well to the material, reducing effectiveness, and overall compatibility. Therefore, it is important for the compatibility and effect of anodization to be studied for any newly developed alloys. Recently developed eutectic Al–Ce alloys offer advantages like high castability, limited or no heat treatment requirements, and high-temperature strength retention. In this work, Al–Ce alloys are shown to have good compatibility with current processes and may exhibit improved adhesion of passivated layer because intermetallic phases anchor the anodized product to unconverted bulk. The source of these phenomena and their effect on material corrosion and layer adhesion properties of Al–Ce alloys will be discussed and compared with results from common commercial aluminum alloys.

Sims, Zachary↗

Copolymer P(BS-co-LA) Enhanced Compatibility of PBS/PLA Composite

The copolymer P(BS-co-LA) with various block chains are synthesized and employed as the interface linker in poly(butyl succinate) (PBS)/polylactic acid (PLA) blends to enhance the compatibility of PBS and PLA. The crystallization and rheological properties are determined by various methods, as well as the mechanical properties. The results indicate that the addition of P(BS-co-LA) decreases the crystallization temperature and degree of crystallinity in the PBS/PLA composite. The P(BS-co-LA) with a long-block chain remarkably enhances the compatibility of PBS/PLA composites than short block chains, and the PBS/PLA/P(BS-hb-LA) composites show great elongation at break and impact strength. Besides, the crystallinity and the rate of crystallization are increased, which are also observed by the X-ray diffraction. All approaches lead to the same result that P(BS-co-LA) with the long block chain is an excellent compatibility agent to enhance mechanical properties of the PBS/PLA composites.

36 MATERIALS SCIENCE↗

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations

Corrinoid cofactors such as cobalamin are used by many enzymes and are essential for most living organisms. Therefore, there is broad interest in investigating cobalamin–protein interactions with molecular dynamics simulations. Previously developed parameters for cobalamins are based mainly on crystal structure data. Here, we report CHARMM-compatible force field parameters for several corrinoids developed from quantum mechanical calculations. We provide parameters for corrinoids in three oxidation states, Co 3+ , Co 2+ , and Co 1+ , and with various axial ligands. Lennard-Jones parameters for the cobalt center in the Co(II) and Co(I) states were optimized using a helium atom probe, and partial atomic charges were obtained with a combination of natural population analysis (NPA) and restrained electrostatic potential (RESP) fitting approaches. The Force Field Toolkit was used to optimize all bonded terms. The resulting parameters, determined solely from calculations of cobalamin alone or in water, were then validated by assessing their agreement with density functional theory geometries and by analyzing molecular dynamics simulation trajectories of several corrinoid proteins for which X-ray crystal structures are available. In each case, we obtained excellent agreement with the reference data. In comparison to previous CHARMM-compatible parameters for cobalamin, we observe a better agreement for the fold angle and lower RMSD in the cobalamin binding site. In conclusion, the approach described here is readily adaptable for developing CHARMM-compatible force-field parameters for other corrinoids or large biomolecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing Compatibility of Natural Gas Pipeline Materials with Hydrogen, CO 2 , and Ammonia

Here, in this study, we examine the efficacy of repurposing natural gas (NG) pipelines for transporting hydrogen blends (with NG), ammonia, and CO 2 (gaseous and supercritical) from the standpoint of materials compatibility. Some information pertaining to component performance is also included, especially those components critical for pressurization and monitoring of flow. A listing of critical pipeline components and materials was developed, and their compatibilities was assessed for each fluid or gas type based on known compatibilities. Results indicate that pipeline materials should be suitable for gaseous CO 2 and anhydrous ammonia, but hydrogen blends greater than 12% may be problematic. Current compressor/regulator stations will not be suitable for use with either supercritical CO 2 or ammonia. Important knowledge gaps were identified, including (1) polymer performance with hydrogen/NG blends at low pressures, (2) compressor/regulator station polymers and epoxy coating materials with supercritical CO 2 , and (3) metal performances of hydrogen/NG blends at low pressures.

03 NATURAL GAS↗

Tuning crystallographic compatibility to enhance shape memory in ceramics

The extraordinary ability of shape-memory alloys to recover after large imposed deformation motivates efforts to transpose these properties onto ceramics, which would enable practical shape-memory properties at high temperatures and in harsh environments. The theory of mechanical compatibility was utilized to predict promising ceramic candidates in the system (Y 0.5 Ta 0.5 O 2 ) 1–x –(Zr 0.5 Hf 0.5 O 2 ) x , 0.6 < x < 0.85. When these compatibility conditions are met, a reduction in thermal hysteresis by a factor of 2.5, a tripling of deformability, and a 75% enhancement in strain recovery within the shape-memory effect was found. These findings reveal that predicting and optimizing the chemical composition of ceramics to attain improved crystallographic compatibility is a powerful tool for enabling and enhancing their deformability that could ultimately lead to a highly reversible oxide ceramic shape-memory material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On the compatibility of established methods with emerging artificial intelligence and machine learning methods for disaster risk analysis

Abstract There is growing interest in leveraging advanced analytics, including artificial intelligence (AI) and machine learning (ML), for disaster risk analysis (RA) applications. These emerging methods offer unprecedented abilities to assess risk in settings where threats can emerge and transform quickly by relying on “learning” through datasets. There is a need to understand these emerging methods in comparison to the more established set of risk assessment methods commonly used in practice. These existing methods are generally accepted by the risk community and are grounded in use across various risk application areas. The next frontier in RA with emerging methods is to develop insights for evaluating the compatibility of those risk methods with more recent advancements in AI/ML, particularly with consideration of usefulness, trust, explainability, and other factors. This article leverages inputs from RA and AI experts to investigate the compatibility of various risk assessment methods, including both established methods and an example of a commonly used AI‐based method for disaster RA applications. This article utilizes empirical evidence from expert perspectives to support key insights on those methods and the compatibility of those methods. This article will be of interest to researchers and practitioners in risk‐analytics disciplines who leverage AI/ML methods.

Mathematical Methods In Social Sciences↗

SU-E-T-523: Investigation of Various MR-Compatible Shielding Materials for Direction Modulated Brachytherapy (DMBT) Tandem Applicator for Cervical Cancer Treatment

Purpose: To evaluate various shielding materials such as Gold (Au), Osmium (Os), Tantalum (Ta), and Tungsten (W) based alloys for use with a novel intensity modulation capable direction modulated brachytherapy (DMBT) tandem applicator for image guided cervical cancer HDR brachytherapy. Methods: The novel MRI-compatible DMBT tandem, made from nonmagnetic tungsten-alloy rod with diameter of 5.4 mm, has 6 symmetric peripheral holes of 1.3 mm diameter with 2.05 mm distance from the center for a high degree intensity modulation capacity. The 0.3 mm thickness of bio-compatible plastic tubing wraps the tandem. MCNPX was used for Monte Carlo simulations of the shields and the mHDR Ir-192 V2 source. MC-generated 3D dose matrices of different shielding materials of Au, Os, Ta, and W with 1 mm3 resolution were imported into an in-house-coded inverse optimization planning system to evaluate 19 clinical patient plans. Prescription dose was 15Gy. All plans were normalized to receive the same HRCTV D90. Results: In general, the plan qualities for various shielding materials were similar. The OAR D2cc for bladder was very similar for Au, Os, and Ta with 11.64±2.30Gy. For W, it was very close 11.65±2.30Gy. The sigmoid D2cc was 9.82±2.46Gy for Au and Os while it was 9.84±2.48Gy for Ta and W. The rectum D2cc was 7.44±3.06Gy for Au, 7.43±3.07Gy for Os, 7.48±3.05Gy for Ta, and 7.47±3.05Gy for W. The HRCTV D98 and V100 were very close with 16.37±1.87 Gy and 97.37±1.93 Gy, on average, respectively. Conclusion: Various MRI-compatible shielding alloys were investigated for the DMBT tandem applicator. The clinical plan qualities were not significantly different among these various alloys, however. Therefore, the candidate metals (or in combination) can be used to select best alloys for MRI image guided cervical cancer brachytherapy using the novel DMBT applicator that is capable of unprecedented level of intensity modulation.

60 APPLIED LIFE SCIENCES↗

TU-AB-BRA-06: BEST IN PHYSICS (JOINT IMAGING-THERAPY): An MRI Compatible Externally and Internally Deformable Lung Motion Phantom for Multi-Modality IGRT

Purpose: MRI has become an attractive tool for tumor motion management. Current MR-compatible phantoms are only capable of reproducing translational motion. This study describes the construction and validation of a more realistic, MRI-compatible lung phantom that is deformable internally as well as externally. We demonstrate a radiotherapy application of this phantom by validating the geometric accuracy of the open-source deformable image registration software NiftyReg (UCL, UK). Methods: The outer shell of a commercially-available dynamic breathing torso phantom was filled with natural latex foam with eleven water tubes. A rigid foam cut-out served as the diaphragm. A high-precision programmable, in-house, MRI-compatible motion platform was used to drive the diaphragm. The phantom was imaged on a 3T scanner (Philips, Ingenia). Twenty seven tumor traces previously recorded from lung cancer patients were programmed into the phantom and 2D+t image sequences were acquired using a sparse-sampling sequence k-t BLAST (accn=3, resolution=0.66×0.66×5mm3; acquisition-time=110ms/slice). The geometric fidelity of the MRI-derived trajectories was validated against those obtained via fluoroscopy using the on board kV imager on a Truebeam linac. NiftyReg was used to perform frame by frame deformable image registration. The location of each marker predicted by using NiftyReg was compared with the values calculated by intensity-based segmentation on each frame. Results: In all cases, MR trajectories were within 1 mm of corresponding fluoroscopy trajectories. RMSE between centroid positions obtained from segmentation with those obtained by NiftyReg varies from 0.1 to 0.21 mm in the SI direction and 0.08 to 0.13 mm in the LR direction showing the high accuracy of deformable registration. Conclusion: We have successfully designed and demonstrated a phantom that can accurately reproduce deformable motion under a variety of imaging modalities including MRI, CT and x-ray fluodoscopy, making it an invaluable research tool for validating novel motion management strategies. This work was partially supported through research funding from National Institutes of Health (R01CA169102).

60 APPLIED LIFE SCIENCES↗

Compatibility Study for Plastic, Elastomeric, and Metallic Fueling Infrastructure Materials Exposed to Aggressive Formulations of Isobutanol-blended Gasoline

The Energy Independence and Security Act (EISA) of 2007 is an omnibus energy policy law designed to move the United States toward greater energy security and independence. A key provision of EISA is the Renewable Fuel Standard (RFS), which requires the nation to use 36 billion gallons per year (BGPY) of renewable fuel in vehicles by 2022. Ethanol is the most widely used renewable fuel, and increasing the allowable ethanol content from 10% to 15% is expected to push renewable fuel consumption to as much as 21 BGPY. Therefore, a large portion of the 36 billion gallon requirement can be met by increasing the ethanol content in gasoline to 15%. However, raising the ethanol content to 15%, by itself, will still not fully meet the RSF requirement, and concerns have been raised that this increase in ethanol may not be entirely compatible with current and legacy materials used in standard gasoline fueling systems. In the summer of 2008, the U.S. Department of Energy (DOE) recognized the need to assess the impact of intermediate blends of ethanol on the fueling infrastructure, specifically those systems located at the fueling station. A short time later (March 2009), Growth Energy (a coalition of ethanol producers and supporters) requested a waiver from the U.S. Environmental Protection Agency (EPA) to allow the use of 15% ethanol in gasoline. In 1981 the EPA approved a waiver (known as the OCTAMIX waiver) that allowed other alcohol types (such as methanol) to be blended with gasoline as long as the resulting fuel blend was substantially similar to gasoline. Another requirement is that the fuel oxygen content cannot exceed 3.7 wt %. Currently, this requirement limits ethanol in gasoline to 10 vol %. The corresponding oxygen equivalent for isobutanol is 16 vol %; therefore, isobutanol offers a pathway towards meeting the RFS requirement by allowing greater biofuel usage than can be achieved by ethanol alone. In fact, the United States has already hit the “blend wall” for ethanol, the point at which virtually all gasoline sold is E10 and no remaining market is left for ethanol, meaning that the country cannot substantially increase ethanol usage unless the EPA allows for higher levels of ethanol or until E85 use is expanded significantly. Butamax Advanced Biofuels, LLC has developed proprietary technologies to convert corn into isobutanol. Much of the infrastructure already existing at ethanol plants can be readily converted to produce isobutanol instead. The focus of this investigation was to compare the compatibility of fueling infrastructure materials (such as elastomers, plastics, and metals) to test fuels representing E10 and E15 and their corresponding oxygen equivalents with isobutanol (iBu16 and iBu24). Butamax sponsored a research project at Oak Ridge National Laboratory (ORNL) to perform empirical studies using aggressive fuel formulations representing 16 and 24% isobutanol. The results contained within this report include a solubility analysis for each material type and fuel formulation and empirical results for elastomers, plastics, and metals. Data obtained from the preceding ethanol compatibility studies on these materials are included for additional interpretation and summary.

Kass, Michael D.↗

Chemical compatibility issues associated with use of SiC/SiC in advanced reactor concepts

Silicon carbide/silicon carbide (SiC/SiC) composites are of interest for components that will experience high radiation fields in the High Temperature Gas Cooled Reactor (HTGR), the Very High Temperature Reactor (VHTR), the Sodium Fast Reactor (SFR), or the Fluoride-cooled High-temperature Reactor (FHR). In all of the reactor systems considered, reactions of SiC/SiC composites with the constituents of the coolant determine suitability of materials of construction. The material of interest is nuclear grade SiC/SiC composites, which consist of a SiC matrix [high-purity, chemical vapor deposition (CVD) SiC or liquid phase-sintered SiC that is crystalline beta-phase SiC containing small amounts of alumina-yttria impurity], a pyrolytic carbon interphase, and somewhat impure yet crystalline beta-phase SiC fibers. The interphase and fiber components may or may not be exposed, at least initially, to the reactor coolant. The chemical compatibility of SiC/SiC composites in the three reactor environments is highly dependent on thermodynamic stability with the pure coolant, and on reactions with impurities present in the environment including any ingress of oxygen and moisture. In general, there is a dearth of information on the performance of SiC in these environments. While there is little to no excess Si present in the new SiC/SiC composites, the reaction of Si with O 2 cannot be ignored, especially for the FHR, in which environment the product, SiO 2 , can be readily removed by the fluoride salt. In all systems, reaction of the carbon interphase layer with oxygen is possible especially under abnormal conditions such as loss of coolant (resulting in increased temperature), and air and/ or steam ingress. A global outline of an approach to resolving SiC/SiC chemical compatibility concerns with the environments of the three reactors is presented along with ideas to quickly determine the baseline compatibility performance of SiC/SiC.

FHR↗

Compatibility Of U 3 Si 2 Fuel With Zr, FeCrAl and SiC/SiC Based Cladding

U 3 Si 2 fuel with FeCrAl or SiC/SiC composite cladding is being considered as an advanced concept and accident tolerant fuel (ATF) system for light water reactors. Understanding their chemical compatibility under operational and accident conditions is fundamental to predicting behavior and fuel qualification. In the present work, experimental determination of interactions and thermodynamic and first principle calculation methods were employed to assess U 3 Si 2 compatibility with novel cladding of FeCrAl-alloys and SiC composites, and were contrasted with compatibility with Zircaloy-4. Diffusion-couple experiments were performed to simulate fuelcladding conditions and the samples were subjected to characterization by scanning electron microscopy and x-ray diffraction. Thermodynamic calculations, based in part on newly determined thermodynamic properties, were used to predict the equilibrium state of the studied systems and to interpret experimental results. First principles calculations using density functional theory were employed to obtain incorporation energies for carbon, iron and uranium in U 3 Si 2 , α- Fe, and SiC structures. Together, the experimental and modeling results have allowed evaluation of the nature of interactions in the fuel-cladding systems.

36 MATERIALS SCIENCE↗

Joint LLNL & SNL Material Compatibility Study Commences

The fundamental goal of the W80-4 Life Extension Program (LEP) is the design and production of a safe and reliable system. Ensuring long-term viability and chemical compatibility of the materials in the warhead is paramount to its success. To that end, the material and aging compatibility team, which includes researchers from Lawrence Livermore and Sandia National Laboratories (SNL), has launched the LEP’s most comprehensive compatibility test to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct Ink Write and Processing of Complex 3D Marine Compatible Structures with Calcium Carbonate Slurries

Ocean acidification heavily impacts marine ecosystems by reducing calcification. Many coral-algae symbiotic relationships are in jeopardy due to the destruction of coral reefs. Here, a ceramic ink compatible with the direct ink write additive manufacturing technique was formulated and used to print marine compatible structures that could grow algae and restore that relationship. A diacrylate polymer was mixed with calcium carbonate, a material that comprises a coral skeleton, to create a slurry with shear thinning properties. Rheology studies were conducted to confirm printing properties and characterize the slurry. Printed parts demonstrated strong control over print features, including size and infill design. Various infill patterns and percentages were attempted to optimize printability and potential algae growth. Thermogravimetric analysis helped determine a logical burnout and sintering procedure to avoid large cracking. This project developed a printable and sinter-able calcium carbonate ceramic slurry for complex marine-compatible structures and algae growth. This research was conducted in the support of the Eco Reef project.

36 MATERIALS SCIENCE↗

Material Compatibility with Space Storable Propellants. Design Guidebook

An important consideration in the design of spacecraft for interplanetary missions is the compatibility of storage materials with the propellants. Serious problems can arise because many propellants are either extremely reactive or subject to catalytic decomposition, making the selection of proper materials of construction for propellant containment and control a critical requirement for the long-life applications. To aid in selecting materials and designing and evaluating various propulsion subsystems, available information on the compatibility of spacecraft materials with propellants of interest was compiled from literature searches and personal contacts. The compatibility of both metals and nonmetals with hydrazine, monomethyl hydrazine, nitrated hydrazine, and diborance fuels and nitrogen tetroxide, fluorine, oxygen difluoride, and Flox oxidizers was surveyed. These fuels and oxidizers encompass the wide variety of problems encountered in propellant storage. As such, they present worst case situations of the propellant affecting the material and the material affecting the propellant. This includes material attack, propellant decomposition, and the formation of clogging materials.

Uney, P. E.↗

Recent materials compatibility studies in refractory metal-alkali metal systems for space power applications.

Advanced Rankine and other proposed space power systems utilize refractory metals in contact with both single-phase and two-phase alkali metals at elevated temperatures. A number of recent compatibility experiments are described which emphasize the excellent compatibility of refractory metals with the alkali metals, lithium, sodium, and potassium, under a variety of environmental conditions. The alkali metal compatibilities of tantalum-, columbium-, molybdenum-, and tungsten-base alloys are discussed.

Harrison, R. W.↗

Compatibility testing of spacecraft materials and spacestorable liquid propellants

Compatibility data for aluminum alloy 2219-T87 and titanium alloy Ti-6Al-4V were obtained while these alloys were exposed to both liquid and vapor fluorine and FLOX at -320 F + or -10 F. These data were obtained using a new low cost compatibility method which incorporates totally sealed containers and double dogbone test specimens and propellants in the simultaneous exposure to vapor and liquid phases. The compatibility investigation covered a storage period in excess of one year. Pitting was more severe in the 2219-T87 aluminum alloy than in the Ti-6Al-4V titanium alloy for both fluorine and FLOX exposure. The degree of chemical attack is more severe in the presence of FLOX than in fluorine and phase. The mechanical properties of the two alloys were not affected by storage in either of the two propellants.

Denson, J. R.↗