Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Experimental Methods”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Investigation of countercurrent flow profile and liquid holdup in random packed column with local CFD data

Liquid holdup and mass transfer area are critical parameters used in packed column design and CO 2 capture efficiency prediction. Compared to experimental methods, 3D computational fluid dynamics (CFD) can provide high-resolution data for studying countercurrent flow hydrodynamics in a packed column. In this paper, a framework was established for modeling the liquid–gas countercurrent flow in a random packed column with pall rings. Besides the column-averaged information, the radial pall ring distribution, velocity, and liquid holdup profiles are obtained in the simulations. The radial two-phase velocity and liquid holdup profiles show significant fluctuations caused by the non-uniform pall ring distribution. The entrance effect and wall influence are also observed in the packed column. By using local countercurrent flow information, the packing specific area $a_p$ and liquid velocity $u_L$ range are significantly expanded for liquid holdup hL prediction. This enables us to develop the liquid holdup correlation with one packing size and six CFD runs only. The proposed power law of the liquid holdup correlation $h_L~u_L^{0.44}$ indicates the random packed column falls in a viscous to turbulent transition regime with a Reynolds Number range of [6.7–40.2]. The derived liquid holdup correlation is in good agreement with existing correlations that are developed using the column-averaged experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Non-Equilibrium Effects in Quantum Magnets

While most often the state of a material will tend toward an equilibrium determined by its environment, there are many cases of scientific and technological interest where materials are manipulated to be or are found in non-equilibrium configurations. For example, data can be stored in hard drives by deliberately altering the magnetic orientation in a material to store information in non-equilibrium pattern. In this project, the main goals were studies of non-equilibrium properties of quantum magnets using neutron scattering as the primary experimental method. Neutron scattering allows characterization of magnetic correlation lengths sensitive to the presence of defects. It can also be used to distinguish equilibrium from non-equilibrium states via energy transfer rates. Typical bulk state magnetization relaxation times are too short to perform many neutron scattering measurements of interest. To enable the study of non-equilibrium conditions, materials with longer magnetic relaxation times were targeted. CoNb 2 O 6 was used in two experiments related to non-equilibrium physics. In the first, evidence for defects created via the Kibble-Zurek mechanism (KZM) was sought by quenching across a magnetic field-dependent phase transition. Somewhat unexpectedly, clear evidence for KZM-induced defects was absent. Additional measurements of CoNb 2 O 6 were made to better characterize its crystal field and other properties to provide a better theoretical understanding to enable more effective non-equilibrium physics measurements. In another project, LiHo 0.45 Y 0.55 F 4 was used to compare a quantum annealing protocol to a thermal annealing one since magnetic fields can be used to control the thermal fluctuations in LiHo 0.45 Y 0.55 F 4 . In addition, a new pulsed magnet power supply and new techniques were developed suitable for neutron scattering experimental environments to enable faster magnetic field changes for producing non-equilibrium conditions. The power supply developed for this project has wider technological applications in addition to faster magnetic field ramps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Reference dosimetry at the Australian Synchrotron's imaging and medical beamline using free-air ionization chamber measurements and theoretical predictions of air kerma rate and half value layer

Purpose: Novel, preclinical radiotherapy modalities are being developed at synchrotrons around the world, most notably stereotactic synchrotron radiation therapy and microbeam radiotherapy at the European Synchrotron Radiation Facility in Grenoble, France. The imaging and medical beamline (IMBL) at the Australian Synchrotron has recently become available for preclinical radiotherapy and imaging research with clinical trials, a distinct possibility in the coming years. The aim of this present study was to accurately characterize the synchrotron-generated x-ray beam for the purposes of air kerma-based absolute dosimetry. Methods: The authors used a theoretical model of the energy spectrum from the wiggler source and validated this model by comparing the transmission through copper absorbers (0.1-3.0 mm) against real measurements conducted at the beamline. The authors used a low energy free air ionization chamber (LEFAC) from the Australian Radiation Protection and Nuclear Safety Agency and a commercially available free air chamber (ADC-105) for the measurements. The dimensions of these two chambers are different from one another requiring careful consideration of correction factors. Results: Measured and calculated half value layer (HVL) and air kerma rates differed by less than 3% for the LEFAC when the ion chamber readings were corrected for electron energy loss and ion recombination. The agreement between measured and predicted air kerma rates was less satisfactory for the ADC-105 chamber, however. The LEFAC and ADC measurements produced a first half value layer of 0.405 {+-} 0.015 and 0.412 {+-} 0.016 mm Cu, respectively, compared to the theoretical prediction of 0.427 {+-} 0.012 mm Cu. The theoretical model based upon a spectrum calculator derived a mean beam energy of 61.4 keV with a first half value layer of approximately 30 mm in water. Conclusions: The authors showed in this study their ability to verify the predicted air kerma rate and x-ray attenuation curve on the IMBL using a simple experimental method, namely, HVL measurements. The HVL measurements strongly supports the x-ray beam spectrum, which in turn has a profound effect on x-ray dosimetry.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Experimentally Validated Computational Modeling of Creep and Creep-Cracking for Nuclear Concrete Structures

In a Nuclear Power Plant, one of the most important components is the concrete nuclear reactor cavity, which serves both a structural and protective function as the biological radiation shield. Given that creep has been identified as a major knowledge gap in the assessment of nuclear structures (NUREG/CR-7153), this work helps to further the understanding of creep behavior of massive concrete containment structures for decades to enable safe and long-term operation of these facilities. This project has developed a robust, experimentally validated model to predict creep in nuclear concrete structures for up 60 years using short-term creep data thereby enabling a longer service life of critical facilities and early detection of structural failure. The work presented in this report is a pairing of computational and experimental methods. For the first time, the time temperature superposition (TTS) principle was successfully used to generate a uniaxial creep compliance master curve to predict mortar creep response for up to 22,500 days (nearly 60 years) at a reference temperature of 20°C. These data were used as input into finite element analysis (FEA) codes that use highly realistic random, 3D concrete microstructures from reconstructed coarse limestone aggregates. Finite element analysis performed provides the ability to quickly upscale mortar viscoelastic behavior to long-term concrete creep/relaxation data. A master creep compliance curve, constructed from the TTS principle, spanning 27 years, was used to validate two and a half decades of simulated concrete creep. Concurrently, three different simulated wall specimens were designed to mimic the behavior of post-tensioned concrete nuclear containment facility vessel walls over time as a result of concrete creep. The specimens were designed with different thicknesses, transverse and longitudinal reinforcement ratios, and level of post-tensioning stress. Each specimen contained various instrumentation to measure internal concrete temperature, concrete strain, and post-tensioning strain hourly for over 3 years. The concrete creep model developed in this project, based on the FEA concrete simulations, was applied to simulate the structural-scale experiments of prestressed concrete walls conducted in this project using the Grizzly code. These models can represent the effects of reinforcing and prestressing. Although there are some discrepancies with the experimental data, the model can predict the overall trends of the creep response in these experiments. One of these experimental models was also applied to an extended time to demonstrate how the findings from this study can be used to predict the behavior of actual structures of interest that have been in service for extended periods of time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Electronic Interactions of Size-Selected Oxide Clusters on Metallic and Thin Film Oxide Supports

The interfacial electronic structure of various size-selected metal oxide nanoclusters (M 3 O x ; M = Mo, Nb, Ti) on Cu(111) and a thin film of Cu 2 O supports were investigated in this paper by a combination of experimental methods and density functional theory (DFT). These systems explore electron transfer at the metal–metal oxide interface which can modify surface structure, metal oxidation states, and catalytic activity. Electron transfer was probed by measurements of surface dipoles derived from coverage dependent work function measurements using two-photon photoemission (2PPE) and metal core level binding energy spectra from X-ray photoelectron spectroscopy (XPS). The measured surface dipoles are negative for all clusters on Cu(111) and Cu 2 O/Cu(111), but those on the Cu 2 O surface are much larger in magnitude. In addition, sub-stoichiometric or “reduced” clusters exhibit smaller surface dipoles on both the Cu(111) and Cu 2 O surfaces. Negative surface dipoles for clusters on Cu(111) suggest Cu → cluster electron transfer, which is generally supported by DFT-calculated Bader charge distributions. For Cu 2 O/Cu(111), calculations of the surface electrostatic potentials show that the charge distributions associated with cluster adsorption structures or distortions at the cluster–Cu 2 O–Cu(111) interface are largely responsible for the observed negative surface dipoles. Changes observed in the XPS spectra for the Mo 3d, Nb 3d, and Ti 2p core levels of the clusters on Cu(111) and Cu 2 O/Cu(111) are interpreted with help from the calculated Bader charges and cluster adsorption structures, the latter providing information about the presence of inequivalent cation sites. Finally, the results presented in this work illustrate how the combined use of different experimental probes along with theoretical calculations can result in a more realistic picture of cluster–support interactions and bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Enabling direct nanoscale observations of biological reactions with dynamic TEM

Biological processes can occur over a wide range of spatial and temporal scales; from femtoseconds to hours and from angstroms to meters. Although no single experimental method can fully cover this entire phase space, many new biological insights can be expected from a better understanding of the processes that occur on the very fast timescales and very small length scales. In this regard, new instruments that use fast x-ray or electron pulses are now available that are expected to reveal new mechanistic insights for macromolecular protein dynamics. To ensure that any observed conformational change is physiologically relevant and not constrained by three-dimensional crystal packing, it would be preferable for experiments to utilize smaller protein samples such as single particles or two-dimensional crystals that mimic the target protein’s native environment. These samples aren’t typically amenable to x-ray analysis, but transmission electron microscopy has successfully imaged such sample geometries for over 40 years and permits data acquisition using both direct imaging and diffraction modes. While conventional transmission electron microscopes (TEM) have only visualized biological samples with atomic resolution in an arrested or frozen state, the recent development of the dynamic TEM (DTEM) extends electron microscopy capabilities into dynamics. A new 2nd generation DTEM that is currently being constructed has the potential to observe live biological processes with unprecedented spatiotemporal resolution by using pulsed electron packets to probe the sample on the micro- and nanosecond timescale. In addition to the enhanced temporal resolution, the DTEM also operates in the pump-probe regime that can permit visualizing reactions propagating in real-time. This article reviews the experimental parameters necessary for coupling DTEM with in situ liquid microscopy to allow direct imaging of protein conformational dynamics in a fully hydrated environment.

Dynamic TEM↗
DOE OSTI2019

Real-time visualization of impact damage in monolithic silicon carbide and fibrous silicon carbide ceramic composite

Impact resistance from foreign debris is a critical requirement for brittle ceramic and ceramic composite materials intended for use in the hot-section of gas turbine engines. A design to mitigate against such impact failures necessitates a detailed understanding of the driving failure mechanisms. The present study introduces a unique time-resolved experimental method which advances the latter effort. Specifically, a pulsed synchrotron X-ray source, in phase contrast imaging (PCI) configuration, is used as a medium, to visually characterize the evolution of damage inside the target materials during impact. As a proof of concept, two types of ceramic materials were tested: monolithic silicon carbide and fibrous silicon carbide composite. Impact was performed using a light-gas gun and 1.5 mm diameter spheres of partially stabilized zirconia (PSZ) and silicon nitride (Si 3 N 4 ). The retrieved dynamic X-ray image sequences provided clear outlines of the damage features. In the case of the monolithic ceramic, the impact by a PSZ projectile initially produced a cone crack and complete failure resulted by extension of a median crack. By contrast, the fibrous composite deformed readily prior to cone crack formation. Nearly identical damage features were observed in the monolith for the Si 3 N 4 projectile, with the exception of the added vertical tensile crack. For this same projectile, the fibrous ceramic showed very limited surface deformation and enhanced cone cracking and kinking of laminates along the crack path. The latter response is attributed to the change in projectile properties. Some of the target materials were recovered, and post-mortem analysis via scanning electron microscopy (SEM) showed correlation with observed X-ray damage profiles. Furthermore, simple Hertzian contact was used to estimate damage for the elastic portion of impact. This approach was found to yield a reasonable match with experimental results for the surface displacement near the contact interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Multidimensional dosimetry of {sup 106}Ru eye plaques using EBT3 films and its impact on treatment planning

Purpose: The purpose of this study was to establish a method to perform multidimensional radiochromic film measurements of {sup 106}Ru plaques and to benchmark the resulting dose distributions against Monte Carlo simulations (MC), microdiamond, and diode measurements. Methods: Absolute dose rates and relative dose distributions in multiple planes were determined for three different plaque models (CCB, CCA, and COB), and three different plaques per model, using EBT3 films in an in-house developed polystyrene phantom and the MCNP6 MC code. Dose difference maps were generated to analyze interplaque variations for a specific type, and for comparing measurements against MC simulations. Furthermore, dose distributions were validated against values specified by the manufacturer (BEBIG) and microdiamond and diode measurements in a water scanning phantom. Radial profiles were assessed and used to estimate dosimetric margins for a given combination of representative tumor geometry and plaque size. Results: Absolute dose rates at a reference depth of 2 mm on the central axis of the plaque show an agreement better than 5% (10%) when comparing film measurements (MCNP6) to the manufacturer’s data. The reproducibility of depth-dose profile measurements was <7% (2 SD) for all investigated detectors and plaque types. Dose difference maps revealed minor interplaque deviations for a specific plaque type due to inhomogeneities of the active layer. The evaluation of dosimetric margins showed that for a majority of the investigated cases, the tumor was not completely covered by the 100% isodose prescribed to the tumor apex if the difference between geometrical plaque size and tumor base ≤4 mm. Conclusions: EBT3 film dosimetry in an in-house developed phantom was successfully used to characterize the dosimetric properties of different {sup 106}Ru plaque models. The film measurements were validated against MC calculations and other experimental methods and showed a good agreement with data from BEBIG well within published tolerances. The dosimetric information as well as interplaque comparison can be used for comprehensive quality assurance and for considerations in the treatment planning of ophthalmic brachytherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Theoretical, experimental and numerical methods for investigating the characteristics of laser radiation scattered in the integrated-optical waveguide with three-dimensional irregularities

We consider theoretical, experimental and numerical methods which make it possible to analyse the key characteristics of laser radiation scattered in the integrated-optical waveguide with three-dimensional irregularities. The main aspects of the three-dimensional vector electrodynamic problem of waveguide scattering are studied. The waveguide light scattering method is presented and its main advantages over the methods of single scattering of laser radiation are discussed. The experimental setup and results of measurements are described. Theoretical and experimental results confirming the validity of the vector theory of three-dimensional waveguide scattering of laser radiation developed by the author are compared for the first time. (fiber and integrated optics)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Understanding and Tailoring Diffusion and Co-Adsorption Inside the Confined Pores of Metal-Organic Frameworks (Final Scientific/Technical Report for Award DE-SC0019902)

The aim of this program was to gain a fundamental understanding of the behavior of various guest molecules in nano-confined environments, such as metal organic frameworks (MOFs), using a combination of novel synthesis, ab initio modeling, and in situ characterization. Through this project, we developed a concise understanding of the mechanisms that control adsorption/desorption of gaseous molecules and their mixtures, leading to design/synthesis guidelines for MOFs with desired functionality. We further developed methods to disentangle kinetic from thermodynamic effects during adsorption, as well as to characterize the interactions at play. In the first funding cycle, the focus was on the unambiguously characterization of co-adsorption and diffusion of gasses/vapors and their mixtures. In the second funding cycle, the focus was on characterizing the effects of the nano-confinement on the kinetics and thermodynamics of adsorption processes inside MOFs, again with an emphasis on mixtures of gasses and vapors. The nano-confinement can tip the thermodynamic vs. kinetic balance, and current understanding and theory based on single-component analysis can lead to incorrect predictions for mixtures. This is of particular interest in real-world applications, where gasses/vapors are typically mixed, contain impurities, or are often exposed to humid conditions. Our main findings were: (i) within confined environments the adsorption behavior of mixed gasses/vapors can be drastically different from the “sum” of the corresponding single phases; (ii) co-adsorption is often competitive and detrimental to performance, but it can also be cooperative and beneficial; (iii) in some co-adsorbed gasses/vapors, molecules that are strongly bound in the single-component phase can be replaced by molecules that are nominally weaker bound (molecular exchange) due to guest-guest interactions that lower the kinetic barriers and favor the final adsorption state; (iv) kinetic and thermodynamic effects can be precisely controlled through pore-size engineering and synthesis; and, (v) kinetic effects can be identified and disentangled from thermodynamic effects during adsorption through a series of sequential and simultaneous gas loading measurements. The short-term goal of this program was the controlling and understanding of common MOF systems in real-world situations where gasses/vapors are mixed, which will have an important impact on industrial processes and applications from gas storage and sequestration to catalysis and sensors. The long-term goals include the development of theoretical and experimental methods for gaining a fundamental understanding of adsorption/reaction processes within MOFs, as well as new guidelines for synthesizing MOFs with tailored physical and chemical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhanced Ferromagnetism in Atomically Thin Oxides Achieved by Interfacial Reconstruction

Discoveries of ferromagnetic materials with ultrathin thickness are of great importance for both fundamental science and technological applications. Transition metal oxides (TMOs) provide promising candidates in the context of next‐generation spintronics, despite the severe decay of ferromagnetism as the thickness reduces to the nanometer regime. Here, in this work, an efficient strategy to eliminate the magnetic dead layer in atomically thin oxides is presented, by using the epitaxial interface of 3 d and 5 d oxide monolayers that reconciles both strong exchange interaction and large uniaxial magnetic anisotropy. Combining multiple experimental methods, a ferromagnetic transition in an ultrathin oxide heterostructure comprised of only one La 0.2 Sr 0.8 MnO 3 monolayer sandwiched by SrIrO 3 monolayer (total thickness of three unit‐cells) is unambiguously demonstrated. Remarkably, a largely enhanced saturation magnetization (2 µ B Mn −1 ) and Curie temperature (80 K) are observed for the single manganite monolayer, as compared to previously reported ferromagnetic monolayer oxides. The results demonstrate a general strategy for creating robust ferromagnetism in ultrathin TMOs, potentially enabling novel oxide spin‐orbitronic devices.

2D ferromagnetism↗
DOE OSTI2017

Thermodynamics and Kinetics of Sulfur Cathode during Discharge in MgTFSI 2 -DME Electrolyte

Rechargeable magnesium/sulfur battery is of significant interest because its energy density (1700 Wh kg -1 and 3200 Wh L -1 ) is among the highest of all battery chemistries (lower than Li/O 2 and Mg/O 2 but comparable to Li/S), and Mg metal allows reversible operation (100% Coulombic efficiency) with no dendrite formation. This great promise is already justified in some early reports. However, lack of mechanistic study of sulfur reaction in the Mg cation environment has severely hindered our understanding and prevents effective measures for performance improvement. In this work, the very first systematic fundamental study on Mg/S system is conducted by combining experimental methods with computational approach. The thermodynamics and reaction pathway of sulfur cathode in MgTFSI 2 –DME electrolyte, as well as the associated kinetics are thoroughly investigated. The results here reveal that sulfur undergoes a consecutive staging pathway in which the formation and chain-shortening of polysulfide occur at early stage accompanied by the dissolution of long-chain polysulfide, and solid-state transition from short-chain polysulfide to magnesium sulfide occurs at late stage. Finally, the former process is much faster than the latter due to the synergetic effect of the mediating effect of dissolved polysulfide and the fast diffusion of Mg ion in the amorphous intermediate.

25 ENERGY STORAGE↗
DOE OSTI2017

Trade-Offs in Thin Film Solar Cells with Layered Chalcostibite Photovoltaic Absorbers

Discovery of novel semiconducting materials is needed for solar energy conversion and other optoelectronic applications. However, emerging low-dimensional solar absorbers often have unconventional crystal structures and unusual combinations of optical absorption and electrical transport properties, which considerably slows down the research and development progress. Here, the effect of stronger absorption and weaker carrier collection of 2D-like absorber materials are studied using a high-throughput combinatorial experimental approach, complemented by advanced characterization and computations. It is found that the photoexcited charge carrier collection in CuSbSe 2 solar cells is enhanced by drift in an electric field, addressing a different absorption/collection balance. The resulting drift solar cells efficiency is <5% due to inherent J SC / V OC trade-off, suggesting that improved carrier diffusion and better contacts are needed to further increase the CuSbSe 2 performance. Furthermore, this study also illustrates the advantages of high-throughput experimental methods for fast optimization of the optoelectronic devices based on emerging low-dimensional semiconductor materials.

14 SOLAR ENERGY↗
DOE OSTI2025

Machine Learning‐Augmented Molecular Dynamics Simulations (MD) Reveal Insights Into the Disconnect Between Affinity and Activation of ZTP Riboswitch Ligands

Abstract The challenge of targeting RNA with small molecules necessitates a better understanding of RNA–ligand interaction mechanisms. However, the dynamic nature of nucleic acids, their ligand‐induced stabilization, and how conformational changes influence gene expression pose significant difficulties for experimental investigation. This work employs a combination of computational and experimental methods to address these challenges. By integrating structure‐informed design, crystallography, and machine learning‐augmented all‐atom molecular dynamics simulations (MD), we synthesized, biophysically and biochemically characterized, and studied the dissociation of a library of small molecule activators of the 5‐aminoimidazole–4–carboxamide ribonucleotide triphosphate (ZTP) riboswitch, a ligand‐binding RNA motif that regulates bacterial gene expression. We uncovered key interaction mechanisms, revealing valuable insights into the role of ligand binding kinetics on riboswitch activation. Further, we established that ligand on‐rates determine activation potency as opposed to binding affinity and elucidated RNA structural differences, which provide mechanistic insights into the interplay of RNA structure on riboswitch activation.

Chemistry↗
DOE OSTI2021

Changes in rock matrix compressibility during deep CO 2 storage

Geologic carbon storage projects aim to permanently trap large volumes of CO 2 in reservoir rock sealed with low permeability layers. As high-pressure supercritical or liquid CO 2 is injected, hydromechanical and chemical processes caused by the reaction between the rock and acidic mixture of brine and CO 2 are initiated. The compressibility of reservoir rock needs to be properly characterized in order to assess the deformation and stability of the host formations, and there are a number of factors to be considered, including the matrix structure, solid, pores, and fluid. Here this study triggers from a fundamental question whether CO 2 treatment affects the compressibility of the rock matrix and its dominant composing solid minerals. Three different reservoir representatives are selected: Berea sandstone for silica-rich rock, and Apulian limestone and Indiana limestone for calcite-rich rock. Quartz and calcite are the main composing minerals of the reservoir rock, and their crystals are separately examined. Experimental methods are introduced for high-pressure CO 2 treatment of water-saturated materials, and measurements of the unjacketed and solid compressibilities are conducted. No change in the solid compressibility of the sandstone and quartz after CO 2 treatment is observed, whereas it increases by 18–21% for the limestones and by 15% for calcite. The latter observation is inconsistent with the ultrasonic wave velocities measurements and is believed to be due to the local dissolution of the calcite crystal surface. Our results show that only the solid matrix of the limestones becomes more compressible after CO 2 treatment. Consequent microimaging and mercury intrusion porosimetry analyses allowed observations of dissolution and precipitation of calcite, and creation of new connected and non-connected pores. Finally, the changes in limestone solid compressibilities and pore structure could significantly affect the rock properties and behavior during and after CO 2 injection and should be accounted for in the reservoir models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Review of the Effects of Polymer Binder Properties on Microstructure and Irreversible Volume Growth of Plastic Bonded Explosives Formulations

The rational design of effective polymeric binders for the formulation of plastic-bonded explosives (PBX) is challenging due to their inherent compositional complexity. The composites comprise irregularly shaped energetic material (EM) powders coated with low weight fractions of polymer via non-equilibrium processes such as slurry coating. Defects can deleteriously affect PBX stability and performance: nano- to micrometer-scale voids can act as loci for hot spots, lowering deflagration and detonation temperatures in unpredictable ways. Furthermore, some nominally desirable polymer properties are at odds with each other: e. g. good flow characteristics are desirable for coating and adhesion, but mechanical stiffness is needed to prevent deformation and cracking of PBX under mechanical stress. Good binder adhesion is critical, but the best means to predict and measure adhesion in PBX is not obvious. Experimental methods of determining binder adhesion on model surfaces may not capture polymer structural configurations relevant to deposition during coating. Molecular dynamics-based computational models have predicted key observables in PBX formulation, suggesting that they may be powerful tools for binder selection. In this review, primarily recent (~2006 and later) literature on polymeric binders for insensitive HE (IHE) is surveyed. We focus on how binder properties influence observable PBX properties as resistance to irreversible volume growth and void formation in PBX formulations mainly (but not exclusively) featuring 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as the EM (e. g. PBX 9502, LX-17 and others). Conclusions from these studies yield useful guidelines for choosing HE binder candidates, as well as for the general design of highly-filled polymer composite materials. Finally, studies describing challenges in PBX formulation with the newer and more energetically dense high explosive, LLM-105, will be discussed.

adhesion↗
DOE OSTI2021

RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D

We report the Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), funded by the US National Science Foundation, National Institutes of Health, and Department of Energy, has served structural biologists and Protein Data Bank (PDB) data consumers worldwide since 1999. RCSB PDB, a founding member of the Worldwide Protein Data Bank (wwPDB) partnership, is the US data center for the global PDB archive housing biomolecular structure data. RCSB PDB is also responsible for the security of PDB data, as the wwPDB-designated Archive Keeper. Annually, RCSB PDB serves tens of thousands of three-dimensional (3D) macromolecular structure data depositors (using macromolecular crystallography, nuclear magnetic resonance spectroscopy, electron microscopy, and micro-electron diffraction) from all inhabited continents. RCSB PDB makes PDB data available from its research-focused RCSB.org web portal at no charge and without usage restrictions to millions of PDB data consumers working in every nation and territory worldwide. In addition, RCSB PDB operates an outreach and education PDB101.RCSB.org web portal that was used by more than 800,000 educators, students, and members of the public during calendar year 2020. This invited Tools Issue contribution describes (i) how the archive is growing and evolving as new experimental methods generate ever larger and more complex biomolecular structures; (ii) the importance of data standards and data remediation in effective management of the archive and facile integration with more than 50 external data resources; and (iii) new tools and features for 3D structure analysis and visualization made available during the past year via the RCSB.org web portal.

59 BASIC BIOLOGICAL SCIENCES↗