High entropy functional materials
Presented by NETL at World Congress on High Entropy Alloys (HEA 2019), 11/19
Miracle, Daniel B.↗
SEARCH · Engineering Papers
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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.
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Liquid Crystal Orientation and Shape Optimization for the Active Response of Liquid Crystal Elastomers
Liquid crystal elastomers (LCEs) are responsive materials that can undergo large reversible deformations upon exposure to external stimuli, such as electrical and thermal fields. Controlling the alignment of their liquid crystals mesogens to achieve desired shape changes unlocks a new design paradigm that is unavailable when using traditional materials. While experimental measurements can provide valuable insights into their behavior, computational analysis is essential to exploit their full potential. Accurate simulation is not, however, the end goal; rather, it is the means to achieve their optimal design. Such design optimization problems are best solved with algorithms that require gradients, i.e., sensitivities, of the cost and constraint functions with respect to the design parameters, to efficiently traverse the design space. In this work, a nonlinear LCE model and adjoint sensitivity analysis are implemented in a scalable and flexible finite element-based open source framework and integrated into a gradient-based design optimization tool. To display the versatility of the computational framework, LCE design problems that optimize both the material, i.e., liquid crystal orientation, and structural shape to reach a target actuated shapes or maximize energy absorption are solved. Multiple parameterizations, customized to address fabrication limitations, are investigated in both 2D and 3D. The case studies are followed by a discussion on the simulation and design optimization hurdles, as well as potential avenues for improving the robustness of similar computational frameworks for applications of interest.
42 ENGINEERING↗
The interaction between a solid body and viscous fluid by marker-and-cell method
A computational method for solving nonlinear problems relating to impact and penetration of a rigid body into a fluid type medium is presented. The numerical techniques, based on the Marker-and-Cell method, gives the pressure and velocity of the flow field. An important feature in this method is that the force and displacement of the rigid body interacting with the fluid during the impact and sinking phases are evaluated from the boundary stresses imposed by the fluid on the rigid body. A sample problem of low velocity penetration of a rigid block into still water is solved by this method. The computed time histories of the acceleration, pressure, and displacement of the block show food agreement with experimental measurements. A sample problem of high velocity impact of a rigid block into soft clay is also presented.
Cheng, R. Y. K.↗
ISIS and META projects
The ISIS project has developed a new methodology, virtual synchony, for writing robust distributed software. High performance multicast, large scale applications, and wide area networks are the focus of interest. Several interesting applications that exploit the strengths of ISIS, including an NFS-compatible replicated file system, are being developed. The META project is distributed control in a soft real-time environment incorporating feedback. This domain encompasses examples as diverse as monitoring inventory and consumption on a factory floor, and performing load-balancing on a distributed computing system. One of the first uses of META is for distributed application management: the tasks of configuring a distributed program, dynamically adapting to failures, and monitoring its performance. Recent progress and current plans are reported.
Birman, Kenneth↗
Exercise Countermeasures for Bone Loss During Space Flight: A Method for the Study of Ground Reaction Forces and their Implications for Bone Strain
Effective countermeasures to prevent loss of bone mineral during long duration space flight remain elusive. Despite an exercise program on MIR flights, the data from LeBlanc et al. (1996) indicated that there was still a mean rate of loss of bone mineral density in the proximal femur of 1.58% per month (n=18, flight duration 4 - 14.4 months). The specific mechanisms regulating bone mass are not known, but most investigators agree that bone maintenance is largely dependent upon mechanical demand and the resultant local bone strains. A plausible hypothesis is that bone loss during space flight, such as that reported by LeBlanc et al. (1996), may result from failure to effectively load the skeleton in order to generate localized bone strains of sufficient magnitude to prevent disuse osteoporosis. A variety of methods have been proposed to simulate locomotor exercise in reduced gravity. In such simulations, and in an actual microgravity environment, a gravity replacement load (GRL) must always be added to return the exercising subject to the support surface and the resulting skeletal load is critically dependent upon the magnitude of the GRL. To our knowledge, GRLs during orbital flight have only been measured once (on STS 81) and it is likely that most or all prior treadmill exercise in space has used GRLs that were less than one body weight. McCrory (1997) has shown that subjects walking and running in simulated zero-G can tolerate GRLs of 1 if an appropriate harness is used. Several investigators have attempted to measure in vivo strains and forces in the bones of humans, but have faced ethical and technical limitations. The anteromedial aspect of the tibial midshaft has been a common site for the placement of strain gauges; one reason to measure strains in the anterior tibia is that this region is surgically accessible. Aamodt et al. (1997) were able to measure strains on the lateral surface of the proximal femur only because their experimental subjects were already scheduled for hip surgery. Lu et al. (1997) used an instrumented massive proximal femoral prosthesis along with electromyographic measurements to demonstrate that femoral forces depend on muscular activity. These analyses of in vivo bone mechanics are valuable. The invasive nature of the procedures involved, however, limits both the number of subjects and the number of strain gauge locations. Further, the results of these studies may be confounded by the inclusion of subjects with pathological conditions. Gross et al. (1992) measured strain at three locations on the equine third metacarpal and used those data to construct a computer model of the internal strain environment of the bone. An analogous placement of multiple gauges in living humans would be difficult and potentially hazardous because of the depth of soft tissue overlying the tibia and femur.
Peterman, M.↗
Measurement of shear-wave velocity by ultrasound critical-angle reflectometry (UCR)
There exists a growing body of research that relates the measurement of pressure-wave velocity in bone to different physiological conditions and treatment modalities. The shear-wave velocity has been less studied, although it is necessary for a more complete understanding of the mechanical properties of bone. Ultrasound critical-angle reflectometry (UCR) is a noninvasive and nondestructive technique previously used to measure pressure-wave velocities both in vitro and in vivo. This note describes its application to the measurement of shear-wave velocity in bone, whether directly accessible or covered by soft tissue.
NASA Discipline Cardiopulmonary↗
Modeling of polychromatic attenuation using computed tomography reconstructed images
This paper presents a procedure for estimating an accurate model of the CT imaging process including spectral effects. As raw projection data are typically unavailable to the end-user, we adopt a post-processing approach that utilizes the reconstructed images themselves. This approach includes errors from x-ray scatter and the nonidealities of the built-in soft tissue correction into the beam characteristics, which is crucial to beam hardening correction algorithms that are designed to be applied directly to CT reconstructed images. We formulate this approach as a quadratic programming problem and propose two different methods, dimension reduction and regularization, to overcome ill conditioning in the model. For the regularization method we use a statistical procedure, Cross Validation, to select the regularization parameter. We have constructed step-wedge phantoms to estimate the effective beam spectrum of a GE CT-I scanner. Using the derived spectrum, we computed the attenuation ratios for the wedge phantoms and found that the worst case modeling error is less than 3% of the corresponding attenuation ratio. We have also built two test (hybrid) phantoms to evaluate the effective spectrum. Based on these test phantoms, we have shown that the effective beam spectrum provides an accurate model for the CT imaging process. Last, we used a simple beam hardening correction experiment to demonstrate the effectiveness of the estimated beam profile for removing beam hardening artifacts. We hope that this estimation procedure will encourage more independent research on beam hardening corrections and will lead to the development of application-specific beam hardening correction algorithms.
NASA Discipline Musculoskeletal↗
Intrafraction Bladder Motion in Radiation Therapy Estimated From Pretreatment and Posttreatment Volumetric Imaging
Purpose: The use of image guidance protocols using soft tissue anatomy identification before treatment can reduce interfractional variation. This makes intrafraction clinical target volume (CTV) to planning target volume (PTV) changes more important, including those resulting from intrafraction bladder filling and motion. The purpose of this study was to investigate the required intrafraction margins for soft tissue image guidance from pretreatment and posttreatment volumetric imaging. Methods and Materials: Fifty patients with muscle-invasive bladder cancer (T2-T4) underwent an adaptive radiation therapy protocol using daily pretreatment cone beam computed tomography (CBCT) with weekly posttreatment CBCT. A total of 235 pairs of pretreatment and posttreatment CBCT images were retrospectively contoured by a single radiation oncologist (CBCT-CTV). The maximum bladder displacement was measured according to the patient's bony pelvis movement during treatment, intrafraction bladder filling, and bladder centroid motion. Results: The mean time between pretreatment and posttreatment CBCT was 13 minutes, 52 seconds (range, 7 min 52 sec to 30 min 56 sec). Taking into account patient motion, bladder centroid motion, and bladder filling, the required margins to cover intrafraction changes from pretreatment to posttreatment in the superior, inferior, right, left, anterior, and posterior were 1.25 cm (range, 1.19-1.50 cm), 0.67 cm (range, 0.58-1.12 cm), 0.74 cm (range, 0.59-0.94 cm), 0.73 cm (range, 0.51-1.00 cm), 1.20 cm (range, 0.85-1.32 cm), and 0.86 cm (range, 0.73-0.99), respectively. Small bladders on pretreatment imaging had relatively the largest increase in pretreatment to posttreatment volume. Conclusion: Intrafraction motion of the bladder based on pretreatment and posttreatment bladder imaging can be significant particularly in the anterior and superior directions. Patient motion, bladder centroid motion, and bladder filling all contribute to changes between pretreatment and posttreatment imaging. Asymmetric expansion of CTV to PTV should be considered. Care is required in using image-guided radiation therapy protocols that reduce CTV to PTV margins based only on daily pretreatment soft tissue position.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Phase II Study of Neoadjuvant Bevacizumab and Radiotherapy for Resectable Soft Tissue Sarcomas
Purpose: Numerous preclinical studies have demonstrated that angiogenesis inhibitors can increase the efficacy of radiotherapy (RT). We sought to examine the safety and efficacy of bevacizumab (BV) and RT in soft tissue sarcomas and explore biomarkers to help determine the treatment response. Methods and Materials: Patients with {>=}5 cm, intermediate- or high-grade soft tissue sarcomas at significant risk of local recurrence received neoadjuvant BV alone followed by BV plus RT before surgical resection. Correlative science studies included analysis of the serial blood and tumor samples and serial perfusion computed tomography scans. Results: The 20 patients had a median tumor size of 8.25 cm, with 13 extremity, 1 trunk, and 6 retroperitoneal/pelvis tumors. The neoadjuvant treatment was well tolerated, with only 4 patients having Grade 3 toxicities (hypertension, liver function test elevation). BV plus RT resulted in {>=}80% pathologic necrosis in 9 (45%) of 20 tumors, more than double the historical rate seen with RT alone. Three patients had a complete pathologic response. The median microvessel density decreased 53% after BV alone (p <.05). After combination therapy, the median tumor cell proliferation decreased by 73%, apoptosis increased 10.4-fold, and the blood flow, blood volume, and permeability surface area decreased by 62-72% (p <.05). Analysis of gene expression microarrays of untreated tumors identified a 24-gene signature for treatment response. The microvessel density and circulating progenitor cells at baseline and the reduction in microvessel density and plasma soluble c-KIT with BV therapy also correlated with a good pathologic response (p <.05). After a median follow-up of 20 months, only 1 patient had developed local recurrence. Conclusions: The results from the present exploratory study indicated that BV increases the efficacy of RT against soft tissue sarcomas and might reduce the incidence of local recurrence. Thus, this regimen warrants additional investigation. Gene expression profiles and other tissue and circulating biomarkers showed promising correlations with treatment response.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Quantitative resonant soft x-ray reflectivity of ultrathin anisotropic organic layers: Simulation and experiment of PTCDA on Au
Resonant soft X-ray reflectivity at the carbon K edge, with linearly polarized light, was used to derive quantitative information of film morphology, molecular arrangement, and electronic orbital anisotropies of an ultrathin 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) film on Au(111). The experimental spectra were simulated by computing the propagation of the electromagnetic field in a trilayer system (vacuum/PTCDA/Au), where the organic film was treated as an anisotropic medium. Optical constants were derived from the calculated (through density functional theory) absorption cross sections of the single molecule along the three principal molecular axes. These were used to construct the dielectric tensor of the film, assuming the molecules to be lying flat with respect to the substrate and with a herringbone arrangement parallel to the substrate plane. Resonant soft X-ray reflectivity proved to be extremely sensitive to film thickness, down to the single molecular layer. The best agreement between simulation and experiment was found for a film of 1.6 nm, with flat laying configuration of the molecules. The high sensitivity to experimental geometries in terms of beam incidence and light polarization was also clarified through simulations. The optical anisotropies of the organic film were experimentally determined and through the comparison with calculations, it was possible to relate them to the orbital symmetry of the empty electronic states.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
TH-A-18C-01: Design Optimization of Segmented Scintillators for Megavoltage Cone- Beam CT
Purpose: Active matrix flat-panel imagers incorporating thick, segmented scintillators for megavoltage cone-beam CT (MV CBCT) imaging have demonstrated strong potential for facilitating soft-tissue visualization at low, clinically practical doses. In order to identify scintillator design parameters that optimize performance for this purpose, a modeling technique which includes both radiation and optical effects and which lends itself to computationally practical implementation has been developed and explored. Methods: A hybrid modeling technique, based on Monte Carlo event-by-event simulation of radiation transport and separate determination of optical effects, was devised as an alternative to computationally prohibitive event-by- event simulations of both radiation and optical transport. The technique was validated against empirical results from a previously reported 1.13 cm thick, 1.016 mm element-to-element pitch BGO scintillator prototype. Using this technique, the contrast-to-noise ratio (CNR) and spatial resolution performance of numerous scintillator designs, with thicknesses ranging from 0.5 to 6 cm and pitches ranging from 0.508 to 1.524 mm, were examined. Results: CNR and spatial resolution performance for the various scintillator designs demonstrate complex behavior as scintillator thickness and pitch are varied - exhibiting a clear trade-off between these two imaging metrics up to a thickness of ~3 cm. Based on these results, an optimization map highlighting those regions of design that provide a balance between these metrics was created. The map indicates that, for a given set of optical parameters, scintillator thickness and pitch can be judiciously chosen to maximize performance without resorting to thicker, more costly scintillators. Conclusion: Modeling radiation and optical effects in thick, segmented scintillators through use of a hybrid modeling technique provides a practical way to gain insight as to how to optimize the performance of such devices for radiotherapy imaging. Assisted by such modeling, the development of practical designs should greatly facilitate low-dose, soft tissue visualization through MV CBCT imaging. This project was supported in part by NIH grant R01 CA051397.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Cooperativity and Metal–Linker Dynamics in Spin Crossover Framework Fe(1,2,3-triazolate) 2
Cooperative interactions are responsible for the useful properties of spin crossover (SCO) materials–large hysteresis windows, critical temperatures near room temperature, and abrupt transitions–with hybrid framework materials exhibiting the greatest cooperativity and hysteresis of all SCO systems. However, little is known about the chemical origin of cooperativity in frameworks. Here, we present a combined experimental–computational approach for identifying the origin of cooperativity in the metal–organic framework (MOF) Fe(1,2,3-triazolate) 2 (Fe(TA) 2 ), which exhibits the largest known hysteresis window of all SCO materials and unusually high transition temperatures, as a roadmap for understanding the manipulation of SCO behavior in general. Variable-temperature vibrational spectroscopy provides evidence that “soft modes” associated with dynamic metal–linker bonding trigger the cooperative SCO transition. Thermodynamic analysis also confirms a cooperativity magnitude much larger than those of other SCO systems, while electron density calculations of Fe(TA) 2 support previous theoretical predictions that large cooperativity arises in materials where SCO produces considerable differences in metal–ligand bond polarities between different spin states. Taken together, this combined experimental–computational study provides a microscopic basis for understanding cooperative magnetism and highlights the important role of dynamic bonding in the functional behavior of framework materials.
36 MATERIALS SCIENCE↗
RSVP: Soft Error Resilient Power Savings at Near-Threshold Voltage using Register Vulnerability
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Computer Hardware↗
Computational study of frontier orbitals, moments, chemical reactivity and thermodynamic parameters of sildenafil
Analysis of frontier orbitals of sildenafil has been carried using Density Functional Theory. On the basis of HOMO-LUMO energy, values of global chemical reactivity descriptors such as electronegativity, chemical hardness, softness, chemical potential, electrophilicity index have been calculated. Calculated values of dipole moment, polarizability, hyperpolarizability have also been reported for sildenafil along with its thermodynamic parameters.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Distilling particle knowledge for fast reconstruction at high-energy physics experiments
Knowledge distillation is a form of model compression that allows artificial neural networks of different sizes to learn from one another. Its main application is the compactification of large deep neural networks to free up computational resources, in particular on edge devices. In this article, we consider proton-proton collisions at the High-Luminosity Large Hadron Collider (HL-LHC) and demonstrate a successful knowledge transfer from an event-level graph neural network (GNN) to a particle-level small deep neural network (DNN). Our algorithm, DistillNet, is a DNN that is trained to learn about the provenance of particles, as provided by the soft labels that are the GNN outputs, to predict whether or not a particle originates from the primary interaction vertex. The results indicate that for this problem, which is one of the main challenges at the HL-LHC, there is minimal loss during the transfer of knowledge to the small student network, while improving significantly the computational resource needs compared to the teacher. This is demonstrated for the distilled student network on a CPU, as well as for a quantized and pruned student network deployed on a field programmable gate array. Our study proves that knowledge transfer between networks of different complexity can be used for fast artificial intelligence (AI) in high-energy physics that improves the expressiveness of observables over non-AI-based reconstruction algorithms. Such an approach can become essential at the HL-LHC experiments, e.g. to comply with the resource budget of their trigger stages.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Block copolymer self-assembly derived mesoporous magnetic materials with three-dimensionally (3D) co-continuous gyroid nanostructure
Magnetic nanomaterials are gaining interest for their many applications in technological areas from information science and computing to next-generation quantum energy materials. While magnetic materials have historically been nanostructured through techniques such as lithography and molecular beam epitaxy, there has recently been growing interest in using soft matter self-assembly. In this work, a triblock terpolymer, poly(isoprene-block-styrene-block-ethylene oxide) (ISO), is used as a structure directing agent for aluminosilicate sol nanoparticles and magnetic material precursors to generate organic–inorganic bulk hybrid films with co-continuous morphology. After thermal processing into mesoporous materials, results from a combination of small angle X-ray scattering (SAXS) and scanning electron microscopy (SEM) are consistent with the double gyroid morphology. Nitrogen sorption measurements reveal a type IV isotherm with H1 hysteresis, and yield a specific surface area of around 200 m 2 g −1 and an average pore size of 23 nm. The magnetization of the mesostructured material as a function of applied field shows magnetic hysteresis and coercivity at 300 K and 10 K. Comparison of magnetic measurements between the mesoporous gyroid and an unstructured bulk magnetic material, derived from the identical inorganic precursors, reveals the structured material exhibits a coercivity of 250 Oe, opposed to 148 Oe for the unstructured at 10 K, and presence of remnant magnetic moment not conventionally found in bulk hematite; both of these properties are attributed to the mesostructure. This scalable route to mesoporous magnetic materials with co-continuous morphologies from block copolymer self-assembly may provide a pathway to advanced magnetic nanomaterials with a range of potential applications.
Chemistry↗
van der Waals-corrected density functional study of electric field noise heating in ion traps caused by electrode surface adsorbates
Abstract In order to realize the full potential of ion trap quantum computers, an improved understanding is required of the motional heating that trapped ions experience. Experimental studies of the temperature-, frequency-, and ion–electrode distance-dependence of the electric field noise responsible for motional heating, as well as the noise before and after ion bombardment cleaning of trap electrodes, suggest that fluctuations of adsorbate dipoles are a likely source of so-called ‘anomalous heating,’ or motional heating of the trapped ions at a rate much higher than the Johnson noise limit. Previous computational studies have investigated how the fluctuation of model adsorbate dipoles affects anomalous heating. However, the way in which specific adsorbates affect the electric field noise has not yet been examined, and an electric dipole model employed in previous studies is only accurate for a small subset of possible adsorbates. Here, we analyze the behavior of both in-plane and out-of-plane vibrational modes of twenty-one adsorbate–electrode combinations within the independent fluctuating dipole model, utilizing accurate first principles computational methods to determine the surface-induced dipole moments. We find the chemical specificity of the adsorbate can change the electric field noise by seven orders of magnitude and specifically that soft in-plane modes of weakly-adsorbed hydrocarbons produce the greatest noise and ion heating. We discuss the dynamics captured by the fluctuating dipole model, namely the adsorbate-dependent turn-on temperature and electric field noise magnitude, and also discuss the model’s failure to reproduce the measured 1/ ω noise frequency scaling with a single adsorbate species. We suggest future research directions for improved, quantitatively predictive models based on extensions of the present framework to multiple interacting adsorbates.
74 ATOMIC AND MOLECULAR PHYSICS↗