Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “sample complexity analysis”

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 1,387 records · Page 77

Non-intrusive reduced-order modeling for dynamical systems with spatially localized features

This work presents a non-intrusive reduced-order modeling framework for dynamical systems with spatially localized features characterized by slow singular value decay. The proposed approach builds upon two existing methodologies for reduced and full-order non-intrusive modeling, namely Operator Inference (OpInf) and sparse Full-Order Model (sFOM) inference. We decompose the domain into two complementary subdomains that exhibit fast and slow singular value decay. The dynamics of the subdomain exhibiting slow singular value decay are learned with sFOM while the dynamics with intrinsically low dimensionality on the complementary subdomain are learned with OpInf. The resulting, coupled OpInf-sFOM formulation leverages the computational efficiency of OpInf and the high resolution of sFOM, and thus enables fast non-intrusive predictions for conditions beyond those sampled in the training data set. A novel regularization technique with a closed-form solution based on the Gershgorin disk theorem is introduced to promote stable sFOM and OpInf models. We also provide a data-driven indicator for subdomain selection and ensure solution smoothness over the interface via a post-processing interpolation step. We evaluate the efficiency of the approach in terms of offline and online speedup through a quantitative, parametric computational cost analysis. We demonstrate the coupled OpInf-sFOM formulation for two test cases: a one-dimensional Burgers’ model for which accurate predictions beyond the span of the training snapshots are presented, and a two-dimensional parametric model for the Pine Island Glacier ice thickness dynamics, for which the OpInf-sFOM model achieves an average prediction error on the order of 1% with an online speedup factor of approximately 8$\times$ compared to the numerical simulation.

42 ENGINEERING↗

Mechanical Design of the PIP-II ORBUMP Pulsed Dipole Magnet

The Proton Improvement Plan II (PIP-II) project is a vital upgrade to the Fermilab accelerator complex. The magnet pulse rate of the PIP-II Injection system requires an increase from the current rate of 15 Hz to 20 Hz as well as a roughly 30% increase in the magnetic field of the new Orbital Bump (ORBUMP) pulsed dipole magnets in the Booster. Here, the ORBUMP magnet mechanical design is presented in this paper. The ORBUMP magnet is secured in a vacuum box and the core is made up of 0.127 mm thick, low carbon steel laminations with a C-5 inorganic magnesium phosphate coating. The core is clamped using external tie bars welded to the core end plates. ANSYS Finite Element Analysis (FEA) was used to evaluate the clamping design to minimize the deflection of the core post welding of the tie bars. The water-cooled, single turn coil, which shapes the magnetic field by acting as the pole tips, is critical for the integrated field homogeneity. The coil manufacturing tolerances and fabrication techniques were evaluated to ensure the magnetic properties of the magnet could be obtained. The coil is electrically isolated from the core using virgin Polyether ether ketone (PEEK) insulating material in the gap. An investigation into the high voltage performance of the virgin PEEK insulator was conducted via partial discharge testing using a 1:1 scale sample.

Karas, D. [Fermi National Accelerator Laboratory (↗

Root Pulling Force Across Drought in Maize Reveals Genotype by Environment Interactions and Candidate Genes

High-throughput, field-based characterization of root systems for hundreds of genotypes in thousands of plots is necessary for breeding and identifying loci underlying variation in root traits and their plasticity. We designed a large-scale sampling of root pulling force, the vertical force required to extract the root system from the soil, in a maize diversity panel under differing irrigation levels for two growing seasons. We then characterized the root system architecture of the extracted root crowns. We found consistent patterns of phenotypic plasticity for root pulling force for a subset of genotypes under differential irrigation, suggesting that root plasticity is predictable. Using genome-wide association analysis, we identified 54 SNPs as statistically significant for six independent root pulling force measurements across two irrigation levels and four developmental timepoints. For every significant GWAS SNP for any trait in any treatment and timepoint we conducted post hoc tests for genotype-by-environment interaction, using a mixed model ANOVA. We found that 8 of the 54 SNPs showed significant GxE. Candidate genes underlying variation in root pulling force included those involved in nutrient transport. Although they are often treated separately, variation in the ability of plant roots to sense and respond to variation in environmental resources including water and nutrients may be linked by the genes and pathways underlying this variation. While functional validation of the identified genes is needed, our results expand the current knowledge of root phenotypic plasticity at the whole plant and gene levels, and further elucidate the complex genetic architecture of maize root systems.

Woods, Patrick↗

Characterization of Local and Systemic Impact of Whitefly (Bemisia tabaci) Feeding and Whitefly-Transmitted Tomato Mottle Virus Infection on Tomato Leaves by Comprehensive Proteomics

Tomato mottle virus (ToMoV) is a ssDNA plant begomovirus transmitted to solanaceous crops by the whitefly species complex (Bemisia tabaci), causing stunted growth, leaf mottling, and reduced fruit yield. Using a genetic repertoire of 7 genes, ToMoV pathogenesis includes manipulation of multiple plant biological processes to circumvent antiviral defenses. To further understand the effects of whitefly feeding and whitefly-transmitted ToMoV infection on tomato plants (Solanum lycopersicum ‘Florida Lanai’), we generated comprehensive protein profiles of leaves subjected to feeding by either (1) viruliferous whiteflies harboring ToMoV, or (2) non-viruliferous whiteflies, or (3) a no-feeding control. In each condition (1-3), whiteflies were confined to clip cages on a mature leaf for 3 days. The effects of whitefly feeding and ToMoV infection were measured both locally and systemically by sampling either a mature leaf directly from the site of whitefly feeding, or from a newly formed leaf 10 days post feeding (dpf). At 3 dpf, relatively few biological processes were affected specifically by ToMoV at the site of feeding, and include proteins associated with translation initiation and elongation, and plasmodesmata dynamics. In contrast, the systemic impacts of ToMoV on younger leaves at 10 dpf were more pronounced and included a virus-specific change in plant proteins associated with mRNA maturation and export, RNA-dependent DNA methylation, and other plant anti-viral transcriptional gene silencing systems. Our analysis supports previous findings and provides novel insight into biological processes in tomato altered locally and systemically by whitefly feeding and ToMoV infection.

59 BASIC BIOLOGICAL SCIENCES↗

Radioactive Source Localization via Bayesian Particle Filter

In the event of a misplaced radioactive source or other emergency situation, measuring a radiation field, mapping its distribution, and determining a source location are essential tasks to ameliorating the situation. However, radiation fields may be extremely hazardous to human surveyors and minimizing received radiation doses is just as essential. Robots appear to be a potential solution to these problems. Beyond simply measuring radiation, the robot's computer processing capabilities offer a way to apply complex data analysis methods to radiation measurements in real-time. Methods which predict likely source locations can then feed this information into other processes, potentially improving path planning and enabling more efficient measurements. Given a robot mounted with a gamma-ray detector, can we: develop a methodology to account for detector performance across a wide range of source angles, distances, and photon energies? operate an autonomously navigating robot to effectively survey and characterize an area of interest? implement a data analysis method, conventionally used in measurements of motion, for source localization purposes? An open-source TurtleBot 3 robot, running Robot Operating System (ROS) on Ubuntu 16.04 LTS, was fitted with a Kromek GR1{sup R} Cadmium Zinc Telluride (CZT) solid-state gamma-ray detector. As a part of ROS, the packages OpenSlam, gmapping, and amcl were used to perform Simultaneous Localization and Mapping (SLAM), determining the robot's position and mapping the surrounding area. Data was acquired via Lidar mounted on top the TurtleBot 3. Detector Calibration Fit: The equation was fit to 365 counts of various energies, distances, and angles. A MATLAB{sup R} program was written to simulate measurements taken a robot on a random walk, with count data and positions discretized into finite element pixels. Using this program, a sample of 100 runs was performed on a map with a simulated source at the center, with a total of 200 of 2 pixels each. Similarly, multiple runs of the filter were performed on recorded robot measurement data. In both simulation and real tests, when corrected for errors (particles placed outside of bounds or on the robot, and simulation-specific errors), corresponding t-tests of predicted x and y-coordinates were within a 95% confidence interval of the actual position. For the real trial, these positions are slightly skewed right in the x-axis as the robot remained mainly to the left side of the source within the sample area. These simulations demonstrate potential validity for the usage of a particle filter as method of radioactive source localization. In the future, true real-time implementation and data fusion may further augment the performance of the robot to localize lost sources. Additionally, identification of multiple sources, determination of source types, and usage of a collimator are areas to potentially be explored.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Data-driven probability concentration and sampling on manifold

A new methodology is proposed for generating realizations of a random vector with values in a finite-dimensional Euclidean space that are statistically consistent with a dataset of observations of this vector. The probability distribution of this random vector, while a priori not known, is presumed to be concentrated on an unknown subset of the Euclidean space. A random matrix is introduced whose columns are independent copies of the random vector and for which the number of columns is the number of data points in the dataset. The approach is based on the use of (i) the multidimensional kernel-density estimation method for estimating the probability distribution of the random matrix, (ii) a MCMC method for generating realizations for the random matrix, (iii) the diffusion-maps approach for discovering and characterizing the geometry and the structure of the dataset, and (iv) a reduced-order representation of the random matrix, which is constructed using the diffusion-maps vectors associated with the first eigenvalues of the transition matrix relative to the given dataset. The convergence aspects of the proposed methodology are analyzed and a numerical validation is explored through three applications of increasing complexity. The proposed method is found to be robust to noise levels and data complexity as well as to the intrinsic dimension of data and the size of experimental datasets. Both the methodology and the underlying mathematical framework presented in this paper contribute new capabilities and perspectives at the interface of uncertainty quantification, statistical data analysis, stochastic modeling and associated statistical inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Mechanical behavior analysis using small-size graphite disc compression testing with digital image correlation methods

The ASTM International Standard Test Method for Tensile Stress-Strain of Carbon and Graphite (ASTM C749) requires dog-bone shaped specimens. Unfortunately, specimen sizes required in ASTM C749 are much too large for irradiation within a test reactor and are incompatible with irradiation capsule volumes, molten salt degradation facilities, or oxidation apparatus. The ASTM International Standard Test Method for Tensile Strength Estimate by Disc Compression of Manufactured Graphite (ASTM D8289) was developed as an alternative that provides a means for testing tensile properties using smaller specimens when geometric constraints are present. However, the important stress–strain relation throughout the test loading history that could be recorded using ASTM C749 is lost by using ASTM D8289 because of the difficulties involved with using traditional strain gauges or extensometers on such a small specimen. In this work, a digital image correlation (DIC) method, which uses a full-field noncontact surface displacement measurement technique, was applied along with the ASTM D8289 splitting tensile test on eight small samples of graphite grade Mersen 2114 to track their deformation during compressive loading. Initial results showed that the DIC technique can measure the surface displacement/strain on these small (Ø6 × 3 mm) graphite specimens with high accuracy and good repeatability, indicating that the DIC technique, combined with the small-disc splitting tensile test in ASTM D8289, can capture the strain evolution in the test. In conclusion, further comparison of measured strains with analytical and numerical simulation results provides additional understanding of the mechanical behaviour of this nuclear graphite material in complex stress states.

36 MATERIALS SCIENCE↗

Measurement of the polarisation of single top quarks and antiquarks produced in the $t$-channel at $ \sqrt{s} $ = 13 TeV and bounds on the $tWb$ dipole operator from the ATLAS experiment

A simultaneous measurement of the three components of the top-quark and top-antiquark polarisation vectors in t-channel single-top-quark production is presented. This analysis is based on data from proton–proton collisions at a centre-of-mass energy of 13 TeV corresponding to an integrated luminosity of 139 fb –1 , collected with the ATLAS detector at the LHC. Selected events contain exactly one isolated electron or muon, large missing transverse momentum and exactly two jets, one being b-tagged. Stringent selection requirements are applied to discriminate t-channel single-top-quark events from the background contributions. The top-quark and top-antiquark polarisation vectors are measured from the distributions of the direction cosines of the charged-lepton momentum in the top-quark rest frame. The three components of the polarisation vector for the selected top-quark event sample are P x' = 0.01 ± 0.18, P y' = –0.029 ± 0.027, P z' = 0.91 ± 0.10 and for the top-antiquark event sample they are P x' = –0.02 ± 0.20, P y' = –0.007 ± 0.051, P z' = 0.79 ± 0.16. Normalised differential cross-sections corrected to a fiducial region at the stable-particle level are presented as a function of the charged-lepton angles for top-quark and top-antiquark events inclusively and separately. These measurements are in agreement with Standard Model predictions. The angular differential cross-sections are used to derive bounds on the complex Wilson coefficient of the dimension-six O tW operator in the framework of an effective field theory. The obtained bounds are C tW ϵ [–0.9, 1.4] and C itW ϵ [–0.8, 0.2], both at 95% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Universal Solvent Viscosity Reduction via Hydrogen Bonding Disruptors

Liquid Ion Solutions LLC (DBA RoCo Global) in partnership with Carnegie Mellon University and Carbon Capture Scientific LLC, has performed lab-scale development and evaluation of novel additives that lower the viscosity of water-lean amine solvents for post-combustion carbon dioxide capture. This project focuses on developing additives that minimize the formation of long-range electrostatic and hydrogen bonding (HB) networks, decreasing the solvent viscosity, improving diffusion, and improving the process economics. The project objectives included: 1) performing computer simulation to understand the molecular interactions of the additive molecules in water-lean CO 2 capture solvents, 2) design and synthesis of HB disruptors additives, 3) performance testing with additive molecules on model amine solvents, and 4) demonstration of the effectiveness of the optimized additives in the presence of synthetic flue gas. To meet the abovementioned objectives, the project team utilized a holistic approach that combines molecular simulation, experimental testing, and economic analysis studies. The project team developed ab initio molecular model and then perform computer simulation to develop relationship between hydrogen bonding, viscosity, and performed quantitative analysis of additive on the viscosity of the solvent. The team completed computational comparative study on a range of organic functional groups such as ethers, esters, cyclic carbonates, alkanes, and ammonium salts for their effect on viscosity gaining key insights into molecular interactions and the impact of various functional groups and molecular shapes on viscosity. Assisted with molecular simulation insights, the project team conducted additive synthesis and testing, including a proof-of-concept study, additive screening, optimization, and synthetic flue gas testing. The experimental proof-of-concept study proved that the hydrogen bonding acceptors result in significant decrease of viscosities. Detailed additive screening (exploring various functionalities and molecular structures) has been performed. Several promising additives showed excellent reduction in viscosity (30-41%) at 5% additive loading, and over 50% viscosity reduction at 10% additive loading for the model solvents. The team also performed complex screening studies on additive loadings and mixing effect among additives using the design of experiments. Based on multiple screening experiments, one additive-solvent candidate was down-selected for synthetic flue gas testing. A 100-hour continuous absorption/desorption study was conducted under simulated flue gas using a lab-scale continuous capture and separation system. No degradation (for both solvent and additive) was observed based on the GC results of the solvent samples collected from the continuous study. The team conducted preliminary engineering analyses and cost-benefit analyses to quantify the potential economic benefits of the additive approach for solvent viscosity reduction. Based on the experimental data, CO 2 capture cost savings from the capital and operating cost savings are estimated at $\$$4.7/tonne and $\$$0.3/tonne CO 2 captured, respectively. Considering the additive cost, the net benefit is estimated to be between $\$$4.32~$\$$4.86/tonne CO 2 captured.

20 FOSSIL-FUELED POWER PLANTS↗

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

In this work, we report the accurate computational vibrational analysis of the Cr–Cr bond in dichromium complexes using second-order multireference complete active space methods (CASPT2), allowing direct comparison with experimental spectroscopic data both to facilitate interpreting the low-energy region of the spectra and to provide insights into the nature of the bonds themselves. Recent technological development by the authors has realized such computation for the first time. Accurate simulation of the vibrational structure of these compounds has been hampered by their notorious multiconfigurational electronic structure that yields bond distances that do not correlate with bond order. Some measured Cr–Cr vibrational stretching modes, ν(Cr 2 ), have suggested weaker bonding, even for so-called ultrashort Cr–Cr bonds, while others are in line with the bond distance. Here, we optimize geometries and compute ν(Cr 2 ) with CASPT2 for three well-characterized complexes, Cr 2 (O 2 CCH 3 ) 4 (H 2 O) 2 , Cr 2 (mhp) 4 , and Cr 2 (dmp) 4 . We obtain CASPT2 harmonic ν(Cr 2 ) modes in good agreement with experiment at 282 cm –1 for Cr 2 (mhp) 4 and 353 cm –1 for Cr 2 (dmp) 4 , compute 50 Cr and 54 Cr isotope shifts, and demonstrate that the use of the so-called IPEA shift leads to improved Cr–Cr distances. Additionally, normal mode sampling was used to estimate anharmonicity along ν(Cr 2 ), leading to an anharmonic mode of 272 cm –1 for Cr 2 (mhp) 4 and 333 cm –1 for Cr 2 (dmp) 4 .

36 MATERIALS SCIENCE↗

Using an Artificial Neural Network for Nondestructive Evaluation of the Heat Treating Processes for D2 Tool Steels

In nondestructive evaluation (NDE) of heat-treated steels, different variables of the heat treating process have complex effects on outputs of NDE methods, and hence, the effect of one desired variable on NDE outputs should be evaluated to help interpreting the changes. In the present paper, the potential of the magnetic hysteresis method was evaluated for simultaneous detection of the austenitizing and tempering temperatures of AISI D2 samples parts subjected to different heat treatment conditions. To produce the microstructural changes, five groups of the samples were austenitized at 1025-1130 °C, quenched in oil and finally each group was tempered in the range 200-650 °C. SEM and x-ray diffractometry techniques were used to characterize different produced microstructures. For accurate and simultaneous prediction of tempering and austenitizing temperatures, an artificial neural network (ANN) was implemented for magnetic hysteresis outputs including magnetic saturation, coercivity and maximum differential permeability. The study revealed that the magnetic NDE system coupled to ANN has the ability to be adopted as an effective expert NDE tool to predict heat treatment effects on D2 tool steels.

36 MATERIALS SCIENCE↗

TU-AB-BRA-04: Quantitative Radiomics: Sensitivity of PET Textural Features to Image Acquisition and Reconstruction Parameters Implies the Need for Standards

Purpose: Despite increased use of heterogeneity metrics for PET imaging, standards for metrics such as textural features have yet to be developed. We evaluated the quantitative variability caused by image acquisition and reconstruction parameters on PET textural features. Methods: PET images of the NEMA IQ phantom were simulated with realistic image acquisition noise. 35 features based on intensity histograms (IH), co-occurrence matrices (COM), neighborhood-difference matrices (NDM), and zone-size matrices (ZSM) were evaluated within lesions (13, 17, 22, 28, 33 mm diameter). Variability in metrics across 50 independent images was evaluated as percent difference from mean for three phantom girths (850, 1030, 1200 mm) and two OSEM reconstructions (2 iterations, 28 subsets, 5 mm FWHM filtration vs 6 iterations, 28 subsets, 8.6 mm FWHM filtration). Also, patient sample size to detect a clinical effect of 30% with Bonferroni-corrected α=0.001 and 95% power was estimated. Results: As a class, NDM features demonstrated greatest sensitivity in means (5–50% difference for medium girth and reconstruction comparisons and 10–100% for large girth comparisons). Some IH features (standard deviation, energy, entropy) had variability below 10% for all sensitivity studies, while others (kurtosis, skewness) had variability above 30%. COM and ZSM features had complex sensitivities; correlation, energy, entropy (COM) and zone percentage, short-zone emphasis, zone-size non-uniformity (ZSM) had variability less than 5% while other metrics had differences up to 30%. Trends were similar for sample size estimation; for example, coarseness, contrast, and strength required 12, 38, and 52 patients to detect a 30% effect for the small girth case but 38, 88, and 128 patients in the large girth case. Conclusion: The sensitivity of PET textural features to image acquisition and reconstruction parameters is large and feature-dependent. Standards are needed to ensure that prospective trials which incorporate textural features are properly designed to detect clinical endpoints. Supported by NIH grants R01 CA169072, U01 CA148131, NCI Contract (SAIC-Frederick) 24XS036-004, and a research contract from GE Healthcare.

60 APPLIED LIFE SCIENCES↗

Vertical Profiles of Aerosol Composition over Beijing, China: Analysis of In Situ Aircraft Measurements

Aerosol samples were collected over Beijing, China, during several flights in November 2011. Aerosol composition of nonrefractory submicron particles (NR-PM 1 ) was measured by an Aerodyne compact time-of-flight aerosol mass spectrometer (C-ToF-AMS). This measurement on the aircraft provided vertical distribution of aerosol species over Beijing, including sulfate (SO 4 ), nitrate (NO 3 ), ammonium (NH4), chloride (Chl), and organic aerosols [OA; hydrocarbon-like OA (HOA) and oxygenated OA (OOA)]. The observations showed that aerosol compositions varied drastically with altitude, especially near the top of the planetary boundary layer (PBL). On average, organics (34%) and nitrate (32%) were dominant components in the PBL, followed by ammonium (15%), sulfate (14%), and chloride (4%); in the free troposphere (FT), sulfate (34%) and organics (28%) were dominant components, followed by ammonium (20%), nitrate (19%), and chloride (1%). The dominant OA species was primarily HOA in the PBL but changed to OOA in the FT. For sulfate, nitrate, and ammonium, the sulfate mass fraction increased from the PBL to the FT, nitrate mass fraction decreased, and ammonium remained relatively constant. Analysis of the sulfate-to-nitrate molar ratio further indicated that this ratio was usually less than one in the FT but larger than one in the PBL. Further analysis revealed that the vertical aerosol composition profiles were influenced by complex processes, including PBL structure, regional transportation, emission variation, and the aging process of aerosols and gaseous precursors during vertical diffusion.

54 ENVIRONMENTAL SCIENCES↗

International Energy Agency (IEA) Greenhouse Gas (GHG) Weyburn-Midale CO₂ Monitoring and Storage Project

The IEAGHG Weyburn-Midale CO₂ Monitoring and Storage Project (WMP) began in 2000 with the first four years of research that confirmed the suitability of the containment complex of the Weyburn oil field in southeastern Saskatchewan as a storage location for CO₂ injected as part of enhanced oil recovery (EOR) operations. The first half of this report covers research conducted from 2010 to 2012, under the funding of the United States Department of Energy (contract DEFE0002697), the Government of Canada, and various other governmental and industry sponsors. The work includes more in-depth analysis of various components of a measurement, monitoring and verification (MMV) program through investigation of data on site characterization and geological integrity, wellbore integrity, storage monitoring (geophysical and geochemical), and performance/risk assessment. These results then led to the development of a Best Practices Manual (BPM) providing oilfield and project operators with guidance on CO₂ storage and CO₂-EOR. In 2013, the USDOE and Government of Saskatchewan exercised an optional phase of the same project to further develop and deploy applied research tools, technologies, and methodologies to the data and research at Weyburn with the aim of assisting regulators and operators in transitioning CO₂-EOR operations into permanent storage. This work, detailed in the second half of this report, involves seven targeted research projects – evaluating the minimum dataset for confirming secure storage; additional overburden monitoring; passive seismic monitoring; history-matched modelling; developing proper wellbore design; casing corrosion evaluation; and assessment of post CO₂-injected core samples. The results from the final and optional phases of the Weyburn-Midale Project confirm the suitability of CO₂-EOR fields for the injection of CO₂, and further, highlight the necessary MMV and follow-up monitoring required for these operations to be considered permanent storage.

01 COAL, LIGNITE, AND PEAT↗

The magnetic field of cloud 3 in L204

The L204 dark cloud complex is a nearby filamentary structure in Ophiuchus North that has no signs of active star formation. Past studies show that L204 is interacting with the nearby runaway O star, ζ Oph, and hosts a magnetic field that is coherent across parsec-length scales. Near-infrared H-band (1.6 μm) linear polarization measurements were obtained for 3896 background stars across a 1° × 1.°5 region centered on the dense Cloud 3 in L204, using the Mimir near-infrared instrument on the 1.8 m Perkins Telescope. Analysis of these observations reveals both large-scale properties and small-scale changes in the magnetic field direction in Cloud 3. In the northern and western ζ Oph facing regions of the cloud, the magnetic field appears to be pushed up against the face of the cloud. This may indicate that the UV flux from ζ Oph has compressed the magnetic field on the western edge of L204. The plane-of-sky magnetic field strength is estimated to be ∼11-26 μG using the Chandrasekhar-Fermi method. The polarimetry data also reveal that the polarization efficiency (PE ≡ P {sub H}/A {sub V}) steadily decreases with distance from ζ Oph (–0.09% ± 0.03% mag{sup –1} pc{sup –1}). Additionally, power-law fits of PE versus A {sub V} for localized samples of probe stars show steeper negative indices with distance from ζ Oph. Both findings highlight the importance of external illumination, here from ζ Oph, in aligning dust grains to embedded magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗

Methods of Reverberation Mapping. I. Time-lag Determination by Measures of Randomness

A class of methods for measuring time delays between astronomical time series is introduced in the context of quasar reverberation mapping, which is based on measures of randomness or complexity of the data. Several distinct statistical estimators are considered that do not rely on polynomial interpolations of the light curves nor on their stochastic modeling, and do not require binning in correlation space. Methods based on von Neumann’s mean-square successive-difference estimator are found to be superior to those using other estimators. An optimized von Neumann scheme is formulated, which better handles sparsely sampled data and outperforms current implementations of discrete correlation function methods. This scheme is applied to existing reverberation data of varying quality, and consistency with previously reported time delays is found. In particular, the size–luminosity relation of the broad-line region in quasars is recovered with a scatter comparable to that obtained by other works, yet with fewer assumptions made concerning the process underlying the variability. The proposed method for time-lag determination is particularly relevant for irregularly sampled time series, and in cases where the process underlying the variability cannot be adequately modeled.

79 ASTRONOMY AND ASTROPHYSICS↗

One Structure, Two Elements—LuGe 2 Superconductor vs Ordinary Metallic Conductor LuSn 2 . A Case Study on How Site-Selective Germanium for Tin Atom Substitution Leads to Modulating of the Charge Distribution

The substitution of chemically similar elements in a given crystal structure is an effective way to enhance physical properties, but the understanding on such improvements is usually impeded because the substitutions are random, and the roles of the different atoms cannot be distinguished by crystallographic symmetry. Herein, we provide a detailed crystallographic analysis and property measurements for the continuous solid solutions LuGe x Sn 2–x (0 < x < 2). The results show that there is no apparent change of the global symmetry, with the end-members LuGe 2 and LuSn 2 , as well as the intermediate LuGe x Sn 2–x compositions adopting the ZrSi 2 type structure (space group Cmcm, Pearson index oC12). Yet, the refinements of the crystal structures from single-crystal X-ray diffraction data show that Ge–Sn atom substitutions are not random, but occur preferentially at the zig-zag chain. The patterned distribution of two group 14 elements leads to a significant variation in chemical bonding and charge ordering within the other structural fragment, the 2D square nets, thereby resulting in tuned electron transport. The enhancement is greater than the typical Bloch-Gruneisen model, and more akin to the parallel-resistor model. Magnetization measurements on single crystals show bulk superconductivity in all LuGe x Sn 2–x samples with shielding fractions as high as 90%. Specific heat data confirm the effect to originate from residual metallic tin in the material, indicating that Sn atom substitutions in the 2D square nets cause disruptions of the hypervalent bonding and local anisotropy, which ultimately leads to vanishing of the superconducting state in the end-member LuGe 2 . This work sheds light on how the complexity in chemical interactions by two different carbon congeners leads to changes in the physical properties and how they can be correlated with the induced charge distribution. Furthermore, these studies also provide a general approach to modulation of charge density, and thus, of emerging physical properties in other classes of intermetallic systems based on the main-group elements of groups 13 to 15.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding Solution State Conformation and Aggregate Structure of Conjugated Polymers via Small Angle X-ray Scattering

Donor-acceptor (D-A) conjugated polymers are high-performance organic electronic materials that exhibit complex aggregation behavior. Understanding the solution state conformation and aggregation of conjugated polymers is crucial for controlling morphology during thin-film deposition and the subsequent electronic performance. However, a precise multiscale structure of solution state aggregates is lacking. Here, we present an in-depth small-angle X-ray scattering (SAXS) analysis of the solution state structure of an isoindigo-bithiophene-based D-A polymer (PII-2T) in chlorobenzene and decane as our primary system. Modeling the system as a combination of hierarchical fibrillar aggregates mixed with dispersed polymers, we extract information about conformation and multiscale aggregation and also clarify the physical origin of features often observed but unaddressed or misinterpreted in small-angle scattering patterns of conjugated polymers. The persistence length of the D-A polymer extracted from SAXS agrees well with a theoretical model based on the dihedral potentials. Additionally, we show that the broad high q structure factor peak seen in scattering profiles can be attributed to lamellar stacking occurring within the fibril aggregates and that the low q aggregate scattering is strongly influenced by the polymer molecular weight. Overall, the SAXS profiles of D-A polymers in general exhibit a sensitive dependence on the co-existence of fibrillar aggregate and dispersed polymer chain populations. We corroborate our findings from SAXS with electron microscopy of freeze-dried samples for direct imaging of fibrillar aggregates. Finally, we demonstrate the generality of our approach by fitting the scattering profiles of a variety of D-A polymers based on thieno-isoindigo (PTII-2T), diketopyrrolopyrrole (DPP2T-TT, DPP-BTZ, PDPP2FT-C- 16 ), naphthalenediimide (P(NDI2OD-T2)), and a conjugated block copolymer P3HT-b-DPPT-T. The results presented here establish a picture of the D-A polymer solution state structure and provide a general method of interpreting and analyzing their scattering profiles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗