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At least 613 records · Page 34

Spectrometer technology recommendations

A typical heterodyne remote sensing system contains three major elements: the antenna, the radiometer, and the spectrometer. The radiometer consists of the local oscillator, the mixer, and the intermediate frequency amplifiers. This subsystem performs the function of down converting the high frequency incident thermal emission signal to a lower intermediate frequency. The spectrometer measures the power spectrum of the down-converted signal simultaneously in many contiguous frequency channels. Typical spectrum analysis requirements involve measurement of signal bandwidths of 100 to 1000 MHz with a channel resolution of 0.5 to 10 MHz. Three general approaches are used for spectrometers: (1) filter banks, (2) Acousto-Optic Spectrometers (AOS's), and (3) digital autocorrelators. In contrast to the two frequency domain techniques, an autocorrelator works in the time domain. The autocorrelation function (ACF) of the incoming signal is computed and averaged over the integration time. The averaged ACF is then Fourier transformed to obtain the signal power spectrum. Significant progress was made in the development of sub mm antennas and radiometers. It is now time to begin research in the development of low power spaceborne spectrometers and to reduce their size and weight. The near-term research goal will be to develop a prototype digital autocorrelation spectrometer, using VLSI gate array technology, which will have a small size, low power requirements, and can be used in spacecraft mm and sub mm radiometer systems. The long-range objective of this technology development is to make extremely low power, less than 10 mW/channel, small and stable wideband spectrometers which can be used in future mm and sub mm wavelength space missions such as the Large Deployable Reflector.

Wilson, William J.↗

Dual Function Solid State Battery with Self-Forming Self-Healing Electrolyte and Separator (Final Scientific/Technical Report)

Over the course of this program, we have demonstrated an improved rechargeable Li/I2 battery with reduced impedance, improved cyclability, improved Coulombic Efficiency, and the ability to “self-heal” during shorting events. Multi-year efforts have led to the development and improvements in the composition, fabrication, and preparation of the solid state electrolyte, the role of the interface, and design of appropriate test conditions. These investigations have led to significant improvements in Coulombic efficiency. By systematic development of a composite solid state electrolyte, this system is able to self-form upon charge, thus lending itself to long shelf life before use. The initial project objective was to demonstrate a solid-state rechargeable battery based on a Li-metal anode and iodine cathode with a self-forming, self-healing electrolyte and separator with high gravimetric and volumetric energy density. The final deliverables of this project build on a multi-year effort beginning with materials development and design to generate a suitable solid state electrolyte composite with demonstrated higher ionic conductivity compared to the baseline (LiI). Development in cell design and interface modification leading to the generation of rechargeable solid electrolyte cells with Coulombic efficiency improvements of ~3X over initial tests, as well as demonstration of self-healing behavior, where the cells retained their ability to continue extended cycling after shorting events. The hypothesis put forward as part of the initial concept for the project was that the cell chemistry would be self-healing. For example, if a lithium dendrite formed during charge of the cell and reached the iodine cathode, the reaction of the lithium dendrite with the iodine would consume the tip of the dendrite to form lithium iodide, more of the solid electrolyte. The formation of the solid electrolyte would allow the cell to recover and continue to function. This type of self-healing during cycling has been demonstrated and has the potential to improve on safety considerations that stem from shorting events in other Li- containing systems.

25 ENERGY STORAGE↗

AMORE Mo-99 Spike Test Results

With funding from the National Nuclear Security Administrations Material Management and Minimization Office, Argonne National Laboratory (Argonne) is providing technical assistance to help accelerate the U.S. production of Mo-99 using a non-highly enriched uranium (non-HEU) source. A potential Mo-99 production pathway is by accelerator-initiated fissioning in a subcritical uranyl sulfate solution containing low enriched uranium (LEU). As part of the Argonne development effort, we are undertaking the AMORE (Argonne Molybdenum Research Experiment) project, which is essentially a pilot facility for all phases of Mo-99 production, recovery, and purification. Production of Mo-99 and other fission products in the subcritical target solution is initiated by putting an electron beam on a depleted uranium (DU) target; the fast neutrons produced in the DU target are thermalized and lead to fissioning of U-235. At the end of irradiation, Mo is recovered from the target solution and separated from uranium and most of the fission products by using a titania column. The Mo is stripped from the column with an alkaline solution. After acidification of the Mo product solution from the recovery column, the Mo is concentrated (and further purified) in a second titania column. The strip solution from the concentration column is then purified with the LEU Modified Cintichem process. A full description of the process can be found elsewhere [1–3]. The initial commissioning steps for the AMORE project include performing a Mo-99 spike test with pH 1 sulfuric acid in the target vessel without a beam on the target to demonstrate the initial Mo separation-and-recovery process, followed by the concentration column process. All glovebox operations were tested with cold solutions prior to performing the Mo-99 spike tests. Two Mo-99 spike tests with pH 1 sulfuric acid have been performed to date. Figure 1 shows the flow diagram for the remotely operated Mo-recovery system for the AMORE project. There are two separate pumps and flow paths for the acid and base operations. The system contains three sample ladders with eight sample loops per ladder for target mixing; column loading, including acid and water washes; and column stripping, including the final water wash.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Science Benefits of Onboard Spacecraft Navigation

Primitive bodies (asteroids and comets), which have remained relatively unaltered since their formation, are important targets for scientific missions that seek to understand the evolution of the solar system. Often the first step is to fly by these bodies with robotic spacecraft. The key to maximizing data returns from these flybys is to determine the spacecraft trajectory relative to the target body-in short, navigate the spacecraft- with sufficient accuracy so that the target is guaranteed to be in the instruments' field of view. The most powerful navigation data in these scenarios are images taken by the spacecraft of the target against a known star field (onboard astrometry). Traditionally, the relative trajectory of the spacecraft must be estimated hours to days in advance using images collected by the spacecraft. This is because of (1)!the long round-trip light times between the spacecraft and the Earth and (2)!the time needed to downlink and process navigation data on the ground, make decisions based on the result, and build and uplink instrument pointing sequences from the results. The light time and processing time compromise navigation accuracy considerably, because there is not enough time to use more accurate data collected closer to the target-such data are more accurate because the angular capability of the onboard astrometry is essentially constant as the distance to the target decreases, resulting in better "plane-of- sky" knowledge of the target. Excellent examples of these timing limitations are high-speed comet encounters. Comets are difficult to observe up close; their orbits often limit scientists to brief, rapid flybys, and their coma further restricts viewers from seeing the nucleus in any detail, unless they can view the nucleus at close range. Comet nuclei details are typically discernable for much shorter durations than the roundtrip light time to Earth, so robotic spacecraft must be able to perform onboard navigation. This onboard navigation can be accomplished through a self- contained system that by eliminating light time restrictions dramatically improves the relative trajectory knowledge and control and subsequently increases the amount of quality data collected. Flybys are one-time events, so the system's underlying algorithms and software must be extremely robust. The autonomous software must also be able to cope with the unknown size, shape, and orientation of the previously unseen comet nucleus. Furthermore, algorithms must be reliable in the presence of imperfections and/or damage to onboard cameras accrued after many years of deep-space operations. The AutoNav operational flight software packages, developed by scientists at the Jet Propulsion Laboratory (JPL) under contract with NASA, meet all these requirements. They have been directly responsible for the successful encounters on all of NASA's close-up comet-imaging missions (see Figure !1). AutoNav is the only system to date that has autonomously tracked comet nuclei during encounters and performed autonomous interplanetary navigation. AutoNav has enabled five cometary flyby missions (Table!1) residing on four NASA spacecraft provided by three different spacecraft builders. Using this software, missions were able to process a combined total of nearly 1000 images previously unseen by humans. By eliminating the need to navigate spacecraft from Earth, the accuracy gained by AutoNav during flybys compared to ground-based navigation is about 1!order of magnitude in targeting and 2!orders of magnitude in time of flight. These benefits ensure that pointing errors do not compromise data gathered during flybys. In addition, these benefits can be applied to flybys of other solar system objects, flybys at much slower relative velocities, mosaic imaging campaigns, and other proximity activities (e.g., orbiting, hovering, and descent/ascent).

Autonomy↗

The Quadruple-lined, Doubly Eclipsing System V482 Persei

We report spectroscopic and differential photometric observations of the A-type system V482 Per, which reveal it to be a rare hierarchical quadruple system containing two eclipsing binaries. One binary has the previously known orbital period of 2.4 days and a circular orbit, and the other a period of 6 days, a slightly eccentric orbit (e = 0.11), and shallow eclipses only 2.3% deep. The two binaries revolve around their common center of mass in a highly elongated orbit (e = 0.85) with a period of 16.67 yr. Radial velocities are measured for all components from our quadruple-lined spectra and are combined with the light curves and measurements of times of minimum light for the 2.4 day binary to solve for the elements of the inner and outer orbits simultaneously. The line-of-sight inclination angles of the three orbits are similar, suggesting they may be close to coplanar. The available observations appear to indicate that the 6 day binary experiences significant retrograde apsidal motion in the amount of about 60 deg per century. We derive absolute masses for the four stars good to better than 1.5%, along with radii with formal errors of 1.1% and 3.5% for the 2.4 day binary and ∼9% for the 6 day binary. A comparison of these and other physical properties with current stellar evolution models gives excellent agreement for a metallicity of [Fe/H]=−0.15 and an age of 360 Myr.

79 ASTRONOMY AND ASTROPHYSICS↗

Destruction of Refractory Carbon in Protoplanetary Disks

The Earth and other rocky bodies in the inner solar system contain significantly less carbon than the primordial materials that seeded their formation. These carbon-poor objects include the parent bodies of primitive meteorites, suggesting that at least one process responsible for solid-phase carbon depletion was active prior to the early stages of planet formation. Potential mechanisms include the erosion of carbonaceous materials by photons or atomic oxygen in the surface layers of the protoplanetary disk. Under photochemically generated favorable conditions, these reactions can deplete the near-surface abundance of carbon grains and polycyclic aromatic hydrocarbons by several orders of magnitude on short timescales relative to the lifetime of the disk out to radii of ∼20–100+ au from the central star depending on the form of refractory carbon present. Due to the reliance of destruction mechanisms on a high influx of photons, the extent of refractory carbon depletion is quite sensitive to the disk’s internal radiation field. Dust transport within the disk is required to affect the composition of the midplane. In our current model of a passive, constant- α disk, where α = 0.01, carbon grains can be turbulently lofted into the destructive surface layers and depleted out to radii of ∼3–10 au for 0.1–1 μ m grains. Smaller grains can be cleared out of the planet-forming region completely. Destruction may be more effective in an actively accreting disk or when considering individual grain trajectories in non-idealized disks.

79 ASTRONOMY AND ASTROPHYSICS↗

ARCH: Large-scale knowledge graph via aggregated narrative codified health records analysis

Objective: Electronic health record (EHR) systems contain a wealth of clinical data stored as both codified data and free-text narrative notes (NLP). The complexity of EHR presents challenges in feature representation, information extraction, and uncertainty quantification. Here, to address these challenges, we proposed an efficient Aggregated naRrative Codified Health (ARCH) records analysis to generate a large-scale knowledge graph (KG) for a comprehensive set of EHR codified and narrative features. Methods: Using data from 12.5 million Veterans Affairs patients, ARCH first derives embedding vectors and generates similarities along with associated p-values to measure the strength of relatedness between clinical features with statistical certainty quantification. Next, ARCH performs a sparse embedding regression to remove indirect linkage between features to build a sparse KG. Finally, ARCH was validated on various clinical tasks, including detecting known relationships between entity pairs, predicting drug side effects, disease phenotyping, as well as sub-typing Alzheimer’s disease patients. Results: ARCH produces high-quality clinical embeddings and KG for over 60,000 codified and narrative EHR concepts. The KG and embeddings are visualized in the R-shiny powered web-API.3 ARCH achieved high accuracy in detecting EHR concept relationships, with AUCs of 0.926 (codified) and 0.861 (NLP) for similar EHR concepts, and 0.810 (codified) and 0.843 (NLP) for related pairs. It detected drug side effects with a 0.723 AUC, which improved to 0.826 after fine-tuning. Using both codified and NLP features, the detection power increased significantly. Compared to other methods, ARCH has superior accuracy and enhances weakly supervised phenotyping algorithms’ performance. Notably, it successfully categorized Alzheimer’s patients into two subgroups with varying mortality rates. Conclusion: The proposed ARCH algorithm generates large-scale high-quality semantic representations and knowledge graph for both codified and NLP EHR features, useful for a wide range of predictive modeling tasks.

Electronic health records↗

Advanced trust region optimization strategies for glass box / black box models

We present an improved trust region filter (TRF) method for optimization of combined glass box/black box systems. Glass box systems refer to models that are easily expressed in an algebraic modeling language, providing cheap and accurate derivative information. By contrast, black box systems may be computationally expensive and derivatives are unavailable. The TRF method, as first introduced in our previous work (Eason and Biegler, AIChE J . 2016; 62:3124–3136), is able to handle hybrid systems containing both glass and black box components, which can frequently arise in chemical engineering, for example, when a multiphase reactor model is included in a flow sheet optimization problem. We discuss several recent modifications in the algorithm such as the sampling region, which maintains the algorithm's global convergence properties without requiring the trust region to shrink to zero in the limit. To benchmark the development of this optimization method, a test set of problems is generated based on modified problems from the CUTEr and COPS sets. The modified algorithm demonstrates improved performance using the test problem set. Finally, the algorithm is implemented within the Pyomo environment and demonstrated on a rigorous process optimization case study for carbon capture. © 2018 American Institute of Chemical Engineers AIChE J , 64: 3934–3943, 2018

Eason, John P.↗

Investigation of porous polydimethylsiloxane structures with tunable properties induced by the phase separation technique

This article reports the fabrication and characterization of porous polydimethylsiloxane (PDMS) structures developed by the solvent evaporationinduced phase separation technique. Here, ternary systems containing water/ tetrahydrofuran (THF)/PDMS with various concentrations are produced to form a stable solution. The porous PDMS structures are formed by removing the solvent (THF) and nonsolvent (water) phases during the stepping heat treatment procedure. The analytical ternary phase diagram is constructed based on the thermodynamic equilibrium state in the polymer solution to explain the stable/unstable formulations and the possible composition change path. The results show that the isolated pores with the adjustable pore size ranging from 330 to 1900 μm are obtained by tuning the water to the THF ratio. The mechanical properties of the porous PDMS structures are determined by conducting the tensile tests on the prepared dog bone-shaped specimens. A wide range of elastic modulus ranging between 0.49 and 1.05 MPa was achieved without affecting the density of the porous sample by adjusting the solvent and non-solvent content in the solution. It is shown that the flexibility of the porous structures can be improved by reducing the ratio of water to THF and decreasing the PDMS content. The porosity measurements reveal that the PDMS concentration is the major phase controlling the porosity of the structure, while the effect of water/THF is negligible.

42 ENGINEERING↗

Impacts on product quality attributes of monoclonal antibodies produced in CHO cell bioreactor cultures during intentional mycoplasma contamination events

Abstract A mycoplasma contamination event in a biomanufacturing facility can result in costly cleanups and potential drug shortages. Mycoplasma may survive in mammalian cell cultures with only subtle changes to the culture and penetrate the standard 0.2‐µm filters used in the clarification of harvested cell culture fluid. Previously, we reported a study regarding the ability of Mycoplasma arginini to persist in a single‐use, perfusion rocking bioreactor system containing a Chinese hamster ovary (CHO) DG44 cell line expressing a model monoclonal immunoglobulin G 1 (IgG1) antibody. Our previous work showed that M. arginini affects CHO cell growth profile, viability, nutrient consumption, oxygen use, and waste production at varying timepoints after M. arginini introduction to the culture. Careful evaluation of certain identified process parameters over time may be used to indicate mycoplasma contamination in CHO cell cultures in a bioreactor before detection from a traditional method. In this report, we studied the changes in the IgG1 product quality produced by CHO cells considered to be induced by the M. arginini contamination events. We observed changes in critical quality attributes correlated with the duration of contamination, including increased acidic charge variants and high mannose species, which were further modeled using principal component analysis to explore the relationships among M. arginini contamination, CHO cell growth and metabolites, and IgG1 product quality attributes. Finally, partial least square models using NIR spectral data were used to establish predictions of high levels (≥10 4 colony‐forming unit [CFU/ml]) of M. arginini contamination, but prediction of levels below 10 4 CFU/ml were not reliable. Contamination of CHO cells with M. arginini resulted in significant reduction of antibody product quality, highlighting the importance of rapid microbiological testing and mycoplasma testing during particularly long upstream bioprocesses to ensure product safety and quality.

60 APPLIED LIFE SCIENCES↗

Persistence of Methionine Side Chain Mobility at Low Temperatures in a Nine‐Residue Low Complexity Peptide, as Probed by 2 H Solid‐State NMR

Abstract Methionine side chains are flexible entities which play important roles in defining hydrophobic interfaces. We utilize deuterium static solid‐state NMR to assess rotameric inter‐conversions and other dynamic modes of the methionine in the context of a nine‐residue random‐coil peptide (RC9) with the low‐complexity sequence GGKGMGFGL. The measurements in the temperature range of 313 to 161 K demonstrate that the rotameric interconversions in the hydrated solid powder state persist to temperatures below 200 K. Removal of solvation significantly reduces the rate of the rotameric motions. We employed 2 H NMR line shape analysis, longitudinal and rotation frame relaxation, and chemical exchange saturation transfer methods and found that the combination of multiple techniques creates a significantly more refined model in comparison with a single technique. Further, we compare the most essential features of the dynamics in RC9 to two different methionine‐containing systems, characterized previously. Namely, the M35 of hydrated amyloid‐β 1–40 in the three‐fold symmetric polymorph as well as Fluorenylmethyloxycarbonyl (FMOC)‐methionine amino acid with the bulky hydrophobic group. The comparison suggests that the driving force for the enhanced methionine side chain mobility in RC9 is the thermodynamic factor stemming from distributions of rotameric populations, rather than the increase in the rate constant.

Vugmeyster, Liliya↗

Projector‐Based Quantum Embedding Study of Iron Complexes

Projection‐based embedding theory (PBET) is used to calculate and assess the challenging spin‐crossover energies for a selection of small Fe‐containing systems by embedding the metal center into the frozen potential of the ligands. MP2, CCSD, and CCSD(T) are embedded in potentials from the SCAN and r 2 SCAN functionals and compared with the canonical values for the constituent methods and previously reported reference values. Considering the PBET calculations as a correction for the underlying DFT, the embedding calculations are able to provided improvement for most cases. In some cases, the PBET methods are able to compensate for limitations in the wave function methods and produce results similar to more rigorous calculations from the literature. For the systems with spin‐crossover energies near zero, the current methodology fails to provide consistent improvement. In conclusion, the isolated recalculation of the electronic structure around the metal center when embedded into a DFT treatment of the ligand field shows promise as a pragmatic and lower cost treatment compared to the canonical treatment of the whole system of the difficult class of spin‐crossover complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

Abstract A high‐performance implementation of the coupled‐cluster singles, doubles, and perturbative triples [CCSD(T)] is developed in the Massively Parallel Quantum Chemistry program. Novel features include: (1) reduced memory requirements via a density‐fitting (DF) CCSD implementation utilizing distributed lazy evaluation for tensors with more than two unoccupied indices and (2) the ability to utilize efficiently many‐core nodes (Intel Xeon Phi) and heterogeneous nodes with multiple NVIDIA GPUs on each node. All data that are greater than quadratic in the system size are distributed among processes. Excellent strong scaling is observed on distributed‐memory computers equipped with conventional CPUs, Intel Xeon Phi processors, and heterogeneous nodes with multiple NVIDIA GPUs Canonical CCSD(T) energies can be evaluated for systems containing 200 electrons and 1000 basis functions in a few days using a small size commodity cluster, with even larger computations possible on leadership‐class computing resources.

Peng, Chong↗

Numerical exploration of three relativistic particles in a finite volume including two-particle resonances and bound states

In this work, we use an extension of the quantization condition, given in ref. [1], to numerically explore the finite-volume spectrum of three relativistic particles, in the case that two-particle subsets are either resonant or bound. The original form of the relativistic three-particle quantization condition was derived under a technical assumption on the two- particle K matrix that required the absence of two-particle bound states or narrow two- particle resonances. Here we describe how this restriction can be lifted in a simple way using the freedom in the definition of the K-matrix-like quantity that enters the quantization condition. With this in hand, we extend previous numerical studies of the quantization condition to explore the finite-volume signature for a variety of two- and three-particle interactions. We determine the spectrum for parameters such that the system contains both dimers (two-particle bound states) and one or more trimers (in which all three particles are bound), and also for cases where the two-particle subchannel is resonant. We also show how the quantization condition provides a tool for determining infinite-volume dimer- particle scattering amplitudes for energies below the dimer breakup. We illustrate this for a series of examples, including one that parallels physical deuteron-nucleon scattering. All calculations presented here are restricted to the case of three identical scalar particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Interface conformal anomalies

We consider two d ≥ 2 conformal field theories (CFTs) glued together along a codimension one conformal interface. The conformal anomaly of such a system contains both bulk and interface contributions. In a curved-space setup, we compute the heat kernel coefficients and interface central charges in free theories. The results are consistent with the known boundary CFT data via the folding trick. In d = 4, two interface invariants generally allowed as anomalies turn out to have vanishing interface charges. These missing invariants are constructed from components with odd parity with respect to flipping the orientation of the defect. We conjecture that all invariants constructed from components with odd parity may have vanishing coefficient for symmetric interfaces, even in the case of interacting interface CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Non-convex Multi-species Hopfield Models

In this work we introduce a multi-species generalization of the Hopfield model for associative memory, where neurons are divided into groups and both inter-groups and intra-groups pair-wise interactions are considered, with different intensities. Thus, this system contains two of the main ingredients of modern deep neural-network architectures: Hebbian interactions to store patterns of information and multiple layers coding different levels of correlations. The model is completely solvable in the low-load regime with a suitable generalization of the Hamilton–Jacobi technique, despite the Hamiltonian can be a non-definite quadratic form of the Mattis magnetizations. The family of multi-species Hopfield model includes, as special cases, the 3-layers Restricted Boltzmann Machine with Gaussian hidden layer and the Bidirectional Associative Memory model.

97 MATHEMATICS AND COMPUTING↗

On Stability of Linear Systems with Impulsive Action at the Matrix

We discuss properties of stability and asymptotic stability of solutions to linear systems of differential equations with generalized actions in matrices of systems. We obtain sufficient conditions that guarantee the stability and asymptotic stability of solutions to these system. A distinctive feature of systems considered is the fact that the right-hand sides of systems contain the ill-posed operation of multiplication of discontinuous functions by generalized functions.

97 MATHEMATICS AND COMPUTING↗