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Surface-Enhanced Raman Scattering (SERS) Studies of Disc-on-Pillar (DOP) Arrays: Contrasting Enhancement Factor with Analytical Performance

The use of nanomachining methods capable of reproducible construction of nano-arrayed devices have revolutionized the field of plasmonic sensing by the introduction of a diversity of rationally engineered designs. Significant strides have been made to fabricate plasmonic platforms with tailored interparticle gaps to improve their performance for surface-enhanced Raman scattering (SERS) applications. Over time, a dichotomy has emerged in the implementation of SERS for analytical applications, the construction of substrates, optimization of interparticle spacing as a means to optimize electromagnetic field enhancement at the localized surface plasmon level, and the substrate sensitivity over extended areas to achieve quantitative performance. Here, we assessed the enhancement factor of plasmonic Ag/SiO 2 /Si disc-on-pillar (DOP) arrays of variable pitch with its analytical performance for quantitative applications. Experimental data were compared with those from finite-difference time-domain (FDTD) simulations used in the optimization of the array dimensions. A self-assembled monolayer (SAM) of benzenethiol rendered highly reproducible signals (RSD ~4–10%) and SERS substrate enhancement factor (SSEF) values in the orders of 10 6 –10 8 for all pitches. Furthermore, spectra corresponding to rhodamine 6G (R6G) and 4-aminobenzoic acid demonstrated the advantages of using the more densely packed DOP arrays with a 160 nm pitch (gap= 40 nm) for quantitation in spite of the strongest SSEF was attained for a pitch of 520 nm corresponding to a 400 nm gap.

36 MATERIALS SCIENCE↗

Landmark Publications in Analytical Atomic Spectrometry: Fundamentals and Instrumentation Development

The almost-two-centuries history of spectrochemical analysis has generated a body of literature so vast that it has become nearly intractable for experts, much less for those wishing to enter the field. Authoritative, focused reviews help to address this problem but become so granular that the overall directions of the field are lost. This broader perspective can be provided partially by general overviews but then the thinking, experimental details, theoretical underpinnings, and instrumental innovations of the original work must be sacrificed. In the present compilation, this dilemma is overcome by assembling the most impactful publications in the area of analytical atomic spectrometry. Each entry was proposed by at least one current expert in the field and supported by a narrative that justifies its inclusion. The entries were then assembled into a coherent sequence and returned to contributors for a round-robin review. A total of 48 scientists participated in this endeavor, contributing a combined list of 1055 individual articles spanning 17 sub-disciplines of spectrochemical analysis into what the current community views as “key” publications. Of these cited articles, 60 received nominations from four or more scientists, establishing them as the most indispensable reading materials. The outcome of this collaborative effort is intended to serve as a valuable resource not only for current practitioners in atomic spectroscopy but also for present and future students who represent coming generations of analytical atomic spectroscopists.

Instruments & Instrumentation↗

Analytic study of the conditions required for longitudinal stability of dual-wing aircraft

Recent studies of new, fuel-efficient transport aircraft have considered designs, which make use of two principal lifting surfaces to provide the required lift as well as trim and static stability. Such designs include open tandem-wings as well as closed joined and box-wings. As a group, these aircraft can be termed dual-wing designs. Our study developed a new analytic model, which takes into account the downwash from the two main wings and is sensitive to three important design variables: the relative areas of each wing, the streamwise separation of the wings, and the center of gravity position. This model was used to better understand trends in the dual-wing geometry on the stability, maneuverability, and lift-to-drag ratio of the aircraft. Dual-wing aircraft have been shown to have reduced the induced drag compared to the conventional designs. In addition, further drag reductions can be realized as the horizontal tail can be removed if the dual-wings have sufficient streamwise stagger to provide the moments necessary for trim and longitudinal stability. As both wings in a dual-wing system carry a significant fraction of the total lift, trends in such designs that led to longitudinal stability can differ from those of the conventional aircraft and have not been the subject of detailed investigation. Results from the analytic model showed that the longitudinal stability required either a reduction of the fore wing area or shifting the center of gravity forward from the midpoint of both wings' aerodynamic centers. Additionally, for wing configurations of approximately equal fore and aft wing areas, increasing the separation between the two wings decreased the stability of the aircraft. The source of this unusual behavior was the asymmetric distribution of downwash upstream and downstream of the wing. These relationships between dual-wing geometry and stability will provide initial guidance on the conceptual design of dual-wing aircraft and aid in the understanding of the results of more complex studies of such designs, furthering the development of future transport aircraft.

33 ADVANCED PROPULSION SYSTEMS↗

Shock compression modeling of metallic single crystals: comparison of finite difference, steady wave, and analytical solutions

Background: The shock response of metallic single crystals can be captured using a micro-mechanical description of the thermoelastic-viscoplastic material response; however, using a such a description within the context of traditional numerical methods may introduce a physical artifacts. Advantages and disadvantages of complex material descriptions, in particular the viscoplastic response, must be framed within approximations introduced by numerical methods. Methods: Three methods of modeling the shock response of metallic single crystals are summarized: finite difference simulations, steady wave simulations, and algebraic solutions of the Rankine-Hugoniot jump conditions. For the former two numerical techniques, a dislocation density based framework describes the rate- and temperature-dependent shear strength on each slip system. For the latter analytical technique, a simple (two-parameter) rate- and temperature-independent linear hardening description is necessarily invoked to enable simultaneous solution of the governing equations. For all models, the same nonlinear thermoelastic energy potential incorporating elastic constants of up to order 3 is applied. Results: Solutions are compared for plate impact of highly symmetric orientations (all three methods) and low symmetry orientations (numerical methods only) of aluminum single crystals shocked to 5 GPa (weak shock regime) and 25 GPa (overdriven regime). Conclusions: For weak shocks, results of the two numerical methods are very similar, regardless of crystallographic orientation. For strong shocks, artificial viscosity affects the finite difference solution, and effects of transverse waves for the lower symmetry orientations not captured by the steady wave method become important. The analytical solution, which can only be applied to highly symmetric orientations, provides reasonable accuracy with regards to prediction of most variables in the final shocked state but, by construction, does not provide insight into the shock structure afforded by the numerical methods.

36 MATERIALS SCIENCE↗

Analytic phase solutions of three-wave interactions

Closed-form analytic phase solutions of three-wave interactions are presented for the first time. The cases from simple second harmonic generation to most general three wave interactions without any constraints are considered. The phase amplification or deamplification behavior in the phase-sensitive parametric process is illustrated using the results obtained here. The analytic solutions agree with the results from direct numerical integration. The validity range of an approximate phase solution is discussed.

47 OTHER INSTRUMENTATION↗

Open-Source Data for MAC-POSTS: Mobility Data Analytics Center - Prediction, Optimization, and Simulation Toolkit for Transportation Systems

MAC-POSTS (Mobility Data Analytics Center - Prediction, Optimization, and Simulation toolkit for Transportation Systems) is a toolkit for dynamic transportation network modeling. Developed by the Mobility Data Analytics Center (MAC) at Carnegie Mellon University, this package implements many classic dynamic transportation network models, as well as new models proposed by MAC members. It has served as one building block for many other models and research projects. As such, this package used to be treated as an internal research project of the MAC lab, and admittedly, the code base is messy, and the interface is hard to use. However, we are working hard to make it a generally usable and useful toolkit for dynamic transportation network modeling. We would really appreciate any feedback, comments, suggestions, or criticisms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Analytical Modeling of Electron Back-Bombardment Induced Current Increase in Un-Gated Thermionic Cathode Rf Guns

In this paper we derive analytical expressions for the output current of an un-gated thermionic cathode RF gun in the presence of back-bombardment heating. We provide a brief overview of back-bombardment theory and discuss comparisons between the analytical back-bombardment predictions and simulation models. We then derive an expression for the output current as a function of the RF repetition rate and discuss relationships between back-bombardment, field-enhancement, and output current. We discuss in detail the relevant approximations and then provide predictions about how the output current should vary as a function of repetition rate for some given system configurations.

BACK-BOMBARDMENT↗

Mitigating the noise of DESI mocks using analytic control variates

In order to address fundamental questions related to the expansion history of the Universe and its primordial nature with the next generation of galaxy experiments, we need to model reliably large-scale structure observables such as the correlation function and the power spectrum. Cosmological N-body simulations provide a reference through which we can test our models, but their output suffers from sample variance on large scales. Fortunately, this is the regime where accurate analytic approximations exist. To reduce the variance, which is key to making optimal use of these simulations, we can leverage the accuracy and precision of such analytic descriptions using Control Variates (CV). The power of control variates stems from utilizing inexpensive but highly correlated surrogates of the statistics one wishes to measure. The stronger the correlation between the surrogate and the statistic of interest, the larger the variance reduction delivered by the method. We apply two control variate formulations to mock catalogs generated in anticipation of upcoming data from the Dark Energy Spectroscopic Instrument (DESI) to test the robustness of its analysis pipeline. Our CV-reduced measurements offer a factor of 5-10 improvement in the measurement error compared with the raw measurements. We explore the relevant properties of the galaxy samples that dictate this reduction and comment on the improvements we find on some of the derived quantities relevant to Baryon Acoustic Oscillation (BAO) analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

Analytic and numerical bootstrap of CFTs with $O(m)\times O(n)$ global symmetry in 3D

Motivated by applications to critical phenomena and open theoretical questions, we study conformal field theories with O(m)\times O(n) O ( m ) × O ( n ) global symmetry in d=3 d = 3 spacetime dimensions. We use both analytic and numerical bootstrap techniques. Using the analytic bootstrap, we calculate anomalous dimensions and OPE coefficients as power series in \varepsilon=4-d ε = 4 − d and in 1/n 1 / n , with a method that generalizes to arbitrary global symmetry. Whenever comparison is possible, our results agree with earlier results obtained with diagrammatic methods in the literature. Using the numerical bootstrap, we obtain a wide variety of operator dimension bounds, and we find several islands (isolated allowed regions) in parameter space for O(2)\times O(n) O ( 2 ) × O ( n ) theories for various values of n n . Some of these islands can be attributed to fixed points predicted by perturbative methods like the \varepsilon ε and large- n n expansions, while others appear to arise due to fixed points that have been claimed to exist in resummations of perturbative beta functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Analytical Study on Thermal and Mechanical Design of Printed Circuit Heat Exchanger

The analytical methodologies for the thermal design, mechanical design and cost estimation of printed circuit heat exchanger are presented in this study. In this study, three flow arrangements of parallel flow, countercurrent flow and crossflow are taken into account. For each flow arrangement, the analytical solution of temperature profile of heat exchanger is introduced. The size and cost of printed circuit heat exchangers for advanced small modular reactors, which employ various coolants such as sodium, molten salts, helium, and water, are also presented.

42 ENGINEERING↗

SciDAC Visualization and Analytics Center for Enabling Technologies

This project focuses on leveraging scientific visualization and analytics software technology as an enabling technology for increasing scientific productivity and insight. Advances in computational technology have resulted in an "information big bang," which in turn has created a significant data understanding challenge. This challenge is widely acknowledged to be one of the primary bottlenecks in contemporary science. The vision for our Center is to respond directly to that challenge by adapting, extending, creating when necessary and deploying visualization and data understanding technologies for our science stakeholders. Using an organizational model as a Visualization and Analytics Center for Enabling Technologies (VACET), we are well positioned to be responsive to the needs of a diverse set of scientific stakeholders in a coordinated fashion using a range of visualization, mathematics, statistics, computer and computational science and data management technologies.

97 MATHEMATICS AND COMPUTING↗

Preliminary Results on Uncertainty Quantification for Pattern Analytics

This report summarizes preliminary research into uncertainty quantification for pattern analytics within the context of the Pattern Analytics to Support High-Performance Exploitation and Reasoning (PANTHER) project. The primary focus of PANTHER was to make large quantities of remote sensing data searchable by analysts. The work described in this report adds nuance to both the initial data preparation steps and the search process. Search queries are transformed from does the specified pattern exist in the data? to how certain is the system that the returned results match the query? We show example results for both data processing and search, and discuss a number of possible improvements for each.

97 MATHEMATICS AND COMPUTING↗

(U) An Analytic Examination of Piezoelectric Ejecta Mass Measurements

Ongoing efforts to validate a Richtmyer-Meshkov instability (RMI) based ejecta source model [1, 2, 3] in LANL ASC codes use ejecta areal masses derived from piezoelectric sensor data [4, 5, 6]. However, the standard technique for inferring masses from sensor voltages implicitly assumes instantaneous ejecta creation [7], which is not a feature of the RMI source model. To investigate the impact of this discrepancy, we define separate “areal mass functions” (AMFs) at the source and sensor in terms of typically unknown distribution functions for the ejecta particles, and derive an analytic relationship between them. Then, for the case of single-shock ejection into vacuum, we use the AMFs to compare the analytic (or “true”) accumulated mass at the sensor with the value that would be inferred from piezoelectric voltage measurements. We confirm the inferred mass is correct when creation is instantaneous, and furthermore prove that when creation is not instantaneous, the inferred values will always overestimate the true mass. Finally, we derive an upper bound for the error imposed on a perfect system by the assumption of instantaneous ejecta creation. When applied to shots in the published literature, this bound is frequently less than several percent. Errors exceeding 15% may require velocities or timescales at odds with experimental observations.

47 OTHER INSTRUMENTATION↗

(U) An Analytic Study of Piezoelectric Ejecta Mass Measurements

We consider the piezoelectric measurement of the areal mass of an ejecta cloud, for the specific case where ejecta are created by a single shock at the free surface and fly ballistically through vacuum to the sensor. To do so, we define time- and velocity-dependent ejecta “areal mass functions” at the source and sensor in terms of typically unknown distribution functions for the ejecta particles. Next, we derive an equation governing the relationship between the areal mass function at the source (which resides in the rest frame of the free surface) and at the sensor (which resides in the laboratory frame). We also derive expressions for the analytic (“true”) accumulated ejecta mass at the sensor and the measured (“inferred”) value obtained via the standard method for analyzing piezoelectric voltage traces. This approach enables us to derive an exact expression for the error imposed upon a piezoelectric ejecta mass measurement (in a perfect system) by the assumption of instantaneous creation. We verify that when the ejecta are created instantaneously (i.e., when the time dependence is a delta function), the piezoelectric inference method exactly reproduces the correct result. When creation is not instantaneous, the standard piezo analysis will always overestimate the true mass. However, the error is generally quite small (less than several percent) for most reasonable velocity and time dependences. In some cases, errors exceeding 10-15% may require velocity distributions or ejecta production timescales inconsistent with experimental observations. These results are demonstrated rigorously with numerous analytic test problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Thermal Analysis of Disposal of High-Level Nuclear Waste in a Generic Bedded Salt repository using the Semi-Analytical Method.

An example case is presented for testing analytical thermal models. The example case represents thermal analysis of a generic repository in bedded salt at 500 m depth. The analysis is part of the study reported in Matteo et al. (2016). Ambient average ground surface temperature of 15°C, and a natural geothermal gradient of 25°C/km, were assumed to calculate temperature at the near field. For generic salt repository concept crushed salt backfill is assumed. For the semi-analytical analysis crushed salt thermal conductivity of 0.57 W/m-K was used. With time the crushed salt is expected to consolidate into intact salt. In this study a backfill thermal conductivity of 3.2 W/m-K (same as intact) is used for sensitivity analysis. Decay heat data for SRS glass is given in Table 1. The rest of the parameter values are shown below. Results of peak temperatures at the waste package surface are given in Table 2.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Enhanced Analytical Simulation Tool (EASiTool) for CO 2 Storage Capacity Estimation and Uncertainty Quantification

An enhanced analytical simulation tool (EASiTool) was developed to estimate CO 2 storage capacity in saline aquifers. The tool provides a quantitative estimate of storage capacity for multi-well injection/extraction systems by applying novel analytical models for both closed- and open-boundary saline aquifers and analyzes the potential of enhancing storage efficiency by integrating active brine management (brine extraction technology). Brine extraction would enhance the storage capacity and partially control the pressure buildup. EASiTool includes a user-friendly interface and can be used to provide reservoir and basin-scale storage capacity estimates.

58 GEOSCIENCES↗

Comparison of Analytical Shielding Calculations for NSLS-II Linac Lateral Wall with FLUKA Monte-Carlo Program

The bulk shielding for NSLS II accelerator enclosures has been designed to reduce the dose rates to less than 0.5 mrem/h at the occupied regions during normal operation. The lateral wall for Linac enclosure is designed to protect personnel from the transverse radiation. The current Linac lateral wall is composed of 1 m concrete, based on the analytical calculations using Swansons’ thick target approximation [1]. The dose rate calculations with current Linac lateral shielding (general area and penetrations) have been carried out by FLUKA. The FLUKA Monte Carlo results were compared with the analytical calculation [1]. The dose rates calculated by SHIELD11 [2] program for limited cases have also been included in this technical note.

36 MATERIALS SCIENCE↗

Advanced Analytics Studies Applied to US Department of Veterans Affairs' Corporate Data Warehouse (Initial Draft)

In this report, we describe our experience of applying several advanced analytics algorithms to the US Department of Veterans Affairs’ (VA’s) Corporate Data Warehouse (CDW) electronic health records datasets during FY2017-18. While various algorithms were applied to the CDW data, the main goal of this effort was to provide useful insights into the operational aspects (as opposed to the purely clinical aspect) of this specific implementation. Since there are not many reports in the public literature on advanced analytics applied to this data, this report provides unique insight in this regard. We focused on two machine learning (ML) applications: (1) clinical pathway inference (patterns dominating clinical pathways applied to a male dataset of Stable Ischemic Heart Disease patients as use case) and (2) medical-concept representation learning’s capability to inform and refine cohort membership based on probable patient outcomes. During our study on clinical pathway inference, we used two main modeling techniques: (a) topic probabilistic modeling (latent Dirichlet allocation [LDA]) and (b) feature imbedding. We observed that the applicability of LDA to the pathway inference remains in question. LDA provides results that are intuitive and easy for humans to comprehend; however, when applied to the pathway inference, it also generates pathway patterns that consist of a few dominant pathway components. In addition, LDA provides no information regarding the relationships among components in the same pathway. The outputs of LDA are also found to categorize patients based on their trace data of clinical procedures. However, the results suggest that LDA is biased toward statistically dominant components. This makes it particularly hard to discriminate pathway subbranches. To address the issue, we designed a new pathway inference methodology that integrates temporal ordering of pathway components into LDA results, as existing feature embedding tools such as word2vec are not readily applicable to our task. In addition, we developed our own feature embedding tool customized for patient traces. We conclude this study by suggesting two approaches to use embedding representation of a component into LDA and briefly list our lessons learned and recommendations for future work. For our study on medical-concept representation learning ability to inform and refine cohort membership based on probable patient outcomes, during our empirical evaluation we compared methods from medical-concept learning to standard one of a kind (one-of-K) encoding to evaluate the change in effectiveness as done in Choi, Schuetz, Stewart, and Sun (2016). We performed two primary empirical evaluations. The first evaluation was on a curated collection of 60,000 patients with no more than 1 year of medical history included. The second was a collection of patients with no restriction to the amount of medical history included. The hypothesis across both evaluations is that representation learning is broadly useful independent of downstream processing models; thus, for each experiment, we trained three models—a logistic regression model, a two-layer neural network model, and a nearest-neighbor model—and then averaged the results. Each model was trained using fivefold cross validation. We provided evidence that medical-representation learning improves predictions of the primary diagnosis category of a short patient history through 12 experiments. In addition, we provided evidence that medical-representation learning fails to improve prediction of the primary diagnosis category of an arbitrarily long patient history through 12 experiments. We conclude this study with a brief list of our lessons learned and recommendations for future work. We conclude the report with a discussion of recent technology trends as they relate to our artificial intelligence and, more specifically, to our ML research and approaches as described previously.

97 MATHEMATICS AND COMPUTING↗