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At least 361 records · Page 20

Methods, systems, and media for detecting the presence of an analyte

In accordance with some embodiments, methods, systems, and media for detecting the presence of are provided. In some embodiments, a method of detecting an analyte is provided, the method comprising: capturing an image of liquid crystals; determining one or more features based on the brightness of the pixels in the image; providing the one or more features to a trained support vector machine, wherein the support vector machine was trained using images captured of other liquid crystals when exposed to a first analyte and the other liquid crystals exposed to a second analyte; and receiving an indication from the support vector machine indicating whether the liquid crystals have been exposed to the first analyte.

Abbott, Nicholas L.↗

Analytical Stopping Power and Range Parameterization for Therapeutic Energy Intervals

The literature on stopping powers and ranges for proton and heavier ions is vast. It includes measurements, theory, evaluations and tabulations, and software programs and routines. Electronic stopping powers are typically calculated with either the Bethe-Bloch Equation or empirically derived functions, depending on the energy regime of the ion. Nuclear stopping powers are typically calculated using a theoretical approach. Ranges are commonly calculated numerically using path length integration, stopping power data and the continuous slowing down approximation. The Stopping and Ranges of Ions in Matter (SRIM) by Ziegler et al., which provides these and other capabilities, exemplifies the integration of highly-realistic theories, evaluated data, and radiation transport capabilities. In applications where speed and simplicity are paramount considerations, analytical calculations of range offer considerable advantages over numerical methods. Range has long been calculated analytically using a simple power law known as the range-energy relationship. This provides excellent accuracy over a surprisingly wide interval of ion species (e.g. protons, carbon), ion energies (e.g. 10-200 MeV/u), absorber compositions (e.g. plastic, water, metal), and thickness (e.g. 0.5-1 10 mm). The major limitation of formulas derived from a simple power law relation was their limited interval of applicability, 1.e., 10-200 MeV for protons in water. Thus, fora projectile in a stopping length target, such as a cancer patient, the simple power law model breaks down in the biologically important interval below 10 MeV. In current standard-of-care treatment planning, this is typically not a concern because the resulting range errors are less than 1 mm (and can be accounted for) and because biological effects are not calculated based on ion stopping power. However, there is considerable interest to perform multi-scale calculations of ion beams, e.g., at dimensions corresponding to cellular DNA, with ion energies below 10 MeV. Thus, there is an increasing need for new fast and simple formulae to calculate range and stopping power across a broader energy intervals of ion energy. It was not known if simple analytical equations would meet this need and, if so, the limits of their applicability. The aim of this work was to develop a simple, non-piecewise continuous model of total stopping power which could be analytically integrated to provide a simple formula for range. More specifically, we sought to develop a model to provide stopping powers with accuracy of better than 20% and range errors less than 1 mm for hydrogen, carbon, iron, and uranium projectile ions and target materials including water, carbon, aluminum, lead, copper, iron, gadolinium, and gold. (authors)

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Four Perspectives on Human Bias in Visual Analytics

Mixed-initiative visual analytic systems steer analytical models and adapt views by making inferences from users' behavioral patterns with the system. Because such systems rely on incorporating implicit and explicit user feedback, they are particularly susceptible to the injection and propagation of human biases. To ultimately guard against the potentially negative effects of systems biased by human users, we must first qualify what we mean by the term bias. Thus, in this paper we describe four different perspectives on human bias that are particularly relevant to visual analytics. We discuss the interplay of human and computer system biases, particularly their roles in mixed-initiative systems. Given that the term bias is used to describe several different concepts, our goal is to encourage mindful consideration of which perspective on bias researchers take in their work to facilitate a common language in research and development efforts going forward.

visual analytics, mixed-initiative systems, cognit↗

Analytical Methods for Biomass Characterization and Conversion

Analytical Methods for Biomass Characterization and Conversion is a thorough resource for researchers, students and professors who investigate the use of biomass for fuels, chemicals and products. Advanced analytical chemistry methods and techniques can now provide detailed compositional and chemical measurements of biomass, biomass conversion process streams, intermediates and products. This volume from the Emerging Issues in Analytical Chemistry series brings together the current knowledge on each of these methods, including spectroscopic methods (Fourier Transform Infrared Spectroscopy, Near-infrared Spectroscopy, Solid State Nuclear Magnetic Resonance), pyrolysis (Gas Chromatography/Mass Spectrometry), Liquid Chromatography/High Performance Liquid Chromatography, Liquid Chromatography/Mass Spectrometry, and so on.

09 BIOMASS FUELS↗

An analytical phytoplankton model and its application in the tidal freshwater James River

Here, this study constructs an analytical model to understand the phytoplankton dynamics in a one-dimensional system by integrating physical and biological processes. We present an analytical solution of phytoplankton distribution along the longitudinal direction of a tidal river. The solution has two components: water age and accumulative growth. The water age represents the overall effect of physical transport due to advection, while the accumulative growth represents the accumulation of phytoplankton biomass due to biological processes during the transport. In addition, an alternative solution with nonlinear reaction term is given to account for the feedback mechanism of nonlinear processes that affect phytoplankton growth rate. The nonlinear reaction term can be also used to approximate the effect of physical mixing on phytoplankton distribution. The analytical solutions can be further used to predict the temporal variation and spatial distribution of phytoplankton along the tidal river. They also serve as a mathematical tool to unite different field phytoplankton observations. We applied the model in the Tidal Freshwater Region (TFR) of James River under different dynamic conditions and the model results match well with the observations, which validates the theory on different time scales. Furthermore, an analysis is conducted for the Local Chlorophyll-a Maximum (LCM) in the TFR. It shows that the condition for LCM is biologically controlled, but its location is regulated by river flow and river geomorphology.

54 ENVIRONMENTAL SCIENCES↗

High-dimensional data analytics in civil engineering: A review on matrix and tensor decomposition

Recent developments in sensing and monitoring techniques have led to the generation of high-dimensional data in the field of civil engineering. High-dimensional data analytics methods have thus been developed to interpret such complex data. Among the different high-dimensional data analytics techniques, matrix and tensor decomposition methods have acquired a notable interest in the civil engineering community over the past decade. Due to their unique ability to deal with highly redundant and correlated data, these methods are establishing themselves as promising and efficient tools to analyze high-dimensional data in the civil engineering arena. In this paper, high-dimensional data is referred to as a data set in which the number of features is comparable or larger than the number of observations. This review paper aims to summarize the applications of matrix and tensor decomposition methods in civil engineering over the last decade. The survey begins with a general overview of matrix and tensor decomposition followed by highlighting their significance in the field. Afterward, various applications of these high-dimensional data analytics methods in civil engineering are presented, while the advantages offered by these methods are discussed. Lastly, challenges and potential research avenues for employing matrix and tensor decomposition and future emerging trends for their novel use are highlighted.

42 ENGINEERING↗

Fast model-based scenario optimization in NSTX-U enabled by analytic gradient computation

Model-based optimization offers a systematic approach to advanced scenario planning. In this case, the feedforward-control inputs (actuator trajectories) that are needed to attain and sustain a desired scenario are obtained by solving a nonlinear constrained optimization problem. This class of problems generally minimize a cost function that measures the difference between desired and actual plasma states. Several numerical optimization algorithms, such as sequential quadratic programming, require repeated calculation of the cost function gradients with respect to the input trajectories. Calculating these gradients numerically can be computationally intensive, increasing the time needed to solve the feedforward-control optimization problem. Here, this work introduces a method to analytically calculate these cost function gradients from the current profile evolution model. This can significantly reduce the computational time and allow for fast feedforward-control optimization, which would eventually enable optimal scenario planning between discharges. The performance of the feedforward optimizer with analytical gradients is compared to a traditional optimization algorithm based on numerical gradients for different NSTX-U scenarios. The plasma dynamics in the optimization algorithm are simulated using the Control Oriented Transport SIMulator (COTSIM). Results of the work show that analytical gradients consistently reduce the computation time while achieving trajectories that are comparable to those obtained by traditional optimization algorithms based on numerical gradients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Analytical local stress model for UMo/Al dispersion fuel

The stress evolution occurring in UMo/Al dispersion fuel is important since it affects the fuel performance during irradiation. In this study, a new analytical model was developed to predict the local stresses in UMo/Al dispersion fuel. In the model, a hypothetical unit sphere composed of a UMo fuel particle, interaction layer (IL), and Al matrix was considered, and the governing equations for the stress-strain relationship, strain-displacement, and mechanical equilibrium were established using a spherical coordinate system. The mathematical derivations were obtained for local stresses in the radial and circumferential direction using a thick-walled sphere model. Furthermore, this analytical model employed the stress distribution as the boundary condition, which is calculated using a finite element model with homogenized fuel meat. The developed model’s solution scheme was verified against Abaqus solutions obtained for two irradiated plates with heterogeneous meat. The model calculated consistent results for interfacial stresses in the IL and Al matrix, indicating that the newly developed model was reliable when simultaneously calculating fission gas pressurization on the UMo/IL/Al composite, and the use of the stress distribution in the homogenized fuel meat as the boundary condition for the analytical model was acceptable

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An analytical solution of the solution-diffusion-electromigration equations reproduces trends in ion rejections during nanofiltration of mixed electrolytes

Here, this paper develops an analytical solution to the equations governing the solution-diffusion-electromigration transport of the ions from two salts that contain a common ion. The analytical expressions, which rely on constant ion permeances, readily enable simple spreadsheet computations of the permeate ion concentrations in nanofiltration (NF). Despite the model simplicity, calculations of ion rejections as a function of transmembrane volume fluxes, feed-solution compositions, and permeance values reproduce experimental trends, with ion permeances as the only adjustable parameters. For example, with solutions containing dissolved MA and M 2 B, when the membrane permeance to B 2– is much lower than the permeances to A – and M + , plots of A – rejection versus transmembrane volume flux show the negative minimum that is often characteristic of NF. Moreover, B 2– rejection increases with increasing MA in the feed solution, reflecting a decreasing electric field in the membrane. The analytical solution also enables spreadsheet computations of electric fields in membrane separation layers and effectively models experimental data for intrinsic rejections as a function of transmembrane volume flow. Interestingly, the model suggests that with sufficiently high permeances of A – (relative to M + ), at certain feed compositions the A – /B 2– selectivity may increase without bound as a function of volume flow. Otherwise, this selectivity does not vary greatly with feed composition and quickly reaches a limit as the volume flow increases. Despite the simplifying approximation of constant ion permeances, using only a few adjustable parameters this model readily reveals trends in NF ion rejections and may help to identify the desired ion permeances or solution compositions for specific separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spatially resolved measurements to improve analytical performance of solution-cathode glow discharge optical-emission spectrometry

We report past studies of the solution-cathode glow discharge (SCGD) revealed that elemental and molecular emission are not spatially homogenous throughout the source, but rather conform to specific zones within the discharge. Exploiting this inhomogeneity can lead to improved analytical performance if emission is collected only from regions of the discharge where analyte species emit strongly and background emission (from continuum, elemental and/or molecular sources) is lower. Effects of this form of spatial discrimination on the analytical performance of SCGD optical emission spectrometry (OES) have been investigated with an imaging spectrograph for fourteen atomic lines, with emphasis on detection limits and precision. Vertical profiles of the emission intensity, signal-to-background ratio, and signal-to-noise ratio were collected and used to determine the optimal region to view the SCGD on a per-element basis. With optimized spatial filtering, detection limits ranged from 0.09–360 ppb, a 1.4–13.6 fold improvement over those obtained when emission is collected from the full vertical profile (1.1– 840 ppb),with a 4.2-fold average improvement. Precision was found to be unaffected by spatial filtering, ranging from0.5–2.6% relative standard deviation (RSD) for all elements investigated, closely comparable to the 0.4–2.4% RSD observed when no spatial filtering is used. In conclusion, spatial profiles also appear useful for identifying optimal line pairs for internal standardization and for flagging the presence of matrix interferences in SCGD-OES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhancing analytical merits of laser-induced breakdown spectroscopy of hydrogen isotopes using an orthogonal double-pulsing scheme

Accurate detection and quantification of hydrogen isotopes in solid materials are vital for diverse applications, including fusion energy, hydrogen storage, and tritium production. Laser-induced breakdown spectroscopy (LIBS) is a well established, rapid, standoff method for this purpose, but it faces challenges related to the analytical merits required for isotopic analyses. In this study, we enhance the analytical and detection capabilities of traditional single-pulse LIBS by implementing an orthogonal double pulsing approach, focusing on the analysis of a range of 2 H concentrations in Zircaloy-4 substrates (acting as a proxy for 3 H). The double-pulse experiments employed an orthogonal re-heating configuration with two nanosecond Nd:YAG lasers. We systematically evaluated critical parameters affecting the signal intensity in double-pulse LIBS, including interpulse delay, ambient gas pressure, and heating laser energy. Finally, our results demonstrate that employing an orthogonal double-pulse scheme significantly enhances 2 H α emission while minimizing line broadening and self-absorption, ultimately improving the technique’s analytical capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High throughput crystal structure and composition mapping of crystalline nanoprecipitates in alloys by transmission Kikuchi diffraction and analytical electron microscopy

Statistically significant crystal structure and composition identification of nanocrystalline features such as nanoparticles/nanoprecipitates in materials chemistry and alloy designing using electron microscopy remains a grand challenge. In this paper, we reveal that differing crystallographic phases of nanoprecipitates in alloys can be mapped with unprecedented statistics using transmission Kikuchi diffraction (TKD), on typical carbon-based electron-transparent samples. Using a case of multiphase, multicomponent nanoprecipitates extracted from an improved version of 9% chromium Eurofer-97 reduced-activation ferritic-martensitic steel we show that TKD successfully identified more than thousand M 23 C 6 , MX, M 7 C 3 , and M 2 X ( M =Fe, Cr, W, V, Ta; X = C, N) nanoprecipitates in a single scan, something that is currently unachievable using a transmission electron microscope (TEM) without incorporating a precision electron diffraction (PED) system. Precipitates as small as ~20–25 nm were successfully phase identified by TKD. We verified the TKD phase identification using high-resolution transmission electron microscopy (HRTEM) and convergent beam electron diffraction (CBED) pattern analysis of a few precipitates that were identified by TKD on same sample. TKD study was combined with state-of-art analytical scanning transmission electron microscopy (STEM)-energy dispersive X-ray (EDX) spectroscopy and multivariate statistical analysis (MVSA) which provided the complete crystal structure and distinct chemistries of the precipitates in the steel in a high throughput automated way. This technique should be applicable to characterizing any multiphase crystalline nanoparticles or nanomaterials. Furthermore the results highlight that combining phase identification by TKD with analytical STEM and modern data analytics may open new pathways in big data material characterization at nanoscale that may be highly beneficial for characterizing existing materials and in designing new materials.

36 MATERIALS SCIENCE↗

Superhydrophobic Analyte Concentration Utilizing Colloid-Pillar Array SERS Substrates

In order to detect a few molecules present in a large sample it is important to know the trace components in the medicinal and environmental sample. Surface enhanced Raman spectroscopy (SERS) is a technique that can be utilized to detect molecules at very low absolute numbers. However, detection at trace concentration levels in real samples requires properly designed delivery and detection systems. Moreover, the following work involves superhydrophobic surfaces that includes silicon pillar arrays formed by lithographic and dewetting protocols. In order to generate the necessary plasmonic substrate for SERS detection, simple and flow stable Ag colloid was added to the functionalized pillar array system via soaking. The pillars are used native and with hydrophobic modification. The pillars provide a means to concentrate analyte via superhydrophobic droplet evaporation effects. A 100-fold concentration of analyte was estimated, with a limit of detection of 2.9 10-12 M for mitoxantrone dihydrochloride. Additionally, analytes were delivered to the surface via a multiplex approach in order to demonstrate an ability to control droplet size and placement for scaled-up applications in real world applications. Finally, a concentration process involving transport and sequestration based on surface treatment selective wicking is demonstrated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analytical method for measuring cosmogenic 35 S in natural waters

Here, cosmogenic sulfur-35 in water as dissolved sulfate ( 35 SO 4 ) has successfully been used as an intrinsic hydrologic tracer in low-SO 4 , high-elevation basins. Its application in environmental waters containing high SO 4 concentrations has been limited because only small amounts of SO 4 can be analyzed using current liquid scintillation counting (LSC) techniques. We present a new analytical method for analyzing large amounts of BaSO 4 for 35 S. We quantify efficiency gains when suspending BaSO 4 precipitate in Inta-Gel Plus cocktail, purify BaSO 4 precipitate to remove dissolved organic matter, mitigate interference of radium-226 and its daughter products by selection of high purity barium chloride, and optimize LSC counting parameters for 35 S determination in larger masses of BaSO 4 . Using this improved procedure, we achieved counting efficiencies that are comparable to published LSC techniques despite a 10-fold increase in the SO 4 sample load. 35 SO 4 was successfully measured in high SO 4 surface waters and groundwaters containing low ratios of 35 S activity to SO 4 mass demonstrating that this new analytical method expands the analytical range of 35 SO 4 and broadens the utility of 35 SO 4 as an intrinsic tracer in hydrologic settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Verification of a magnetic island in gyro-kinetics by comparison with analytic theory

A rotating magnetic island is imposed in the gyrokinetic code GKW, when finite differences are used for the radial direction, in order to develop the predictions of analytic tearing mode theory and understand its limitations. The implementation is verified against analytics in sheared slab geometry with three numerical tests that are suggested as benchmark cases for every code that imposes a magnetic island. The convergence requirements to properly resolve physics around the island separatrix are investigated. In the slab geometry, at low magnetic shear, binormal flows inside the island can drive Kelvin-Helmholtz instabilities which prevent the formation of the steady state for which the analytic theory is formulated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An analytical solution of the time-independent Schrödinger equation for the Woods-Saxon potential for arbitrary angular momentum l states

The Woods-Saxon potential is probably the most studied and widely used short range potential in all of nuclear physics. For the angular momentum l= 0 case, Flügge had devised a method to obtain an analytical expression for the bound state energies of the radial time-independent Schrödinger equation for a neutron confined in a Woods-Saxon potential well. In this study, we extend Flügge's method to solve the radial Schrödinger equation for a neutron within the Woods-Saxon potential and the centrifugal potential for arbitrary values of l. Here, the Pekeris method is used to deal with the centrifugal term. We obtain an analytical expression for the bound states, valid for arbitrary angular momentum, and show that our expression reduces to that of Flügge, which applies to the l= 0 case. The numerical computations performed also show very good agreement with our analytical expression.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

The state-averaged (SA) spin restricted ensemble referenced Kohn-Sham (REKS) method and its state interaction (SI) extension, SI-SA-REKS, enable one to describe correctly the shape of the ground and excited potential energy surfaces of molecules undergoing bond breaking/bond formation reactions including features such as conical intersections crucial for theoretical modeling of non-adiabatic reactions. Until recently, application of the SA-REKS and SI-SA-REKS methods to modeling the dynamics of such reactions was obstructed due to the lack of the analytical energy derivatives. Here, the analytical derivatives of the individual SA-REKS and SI-SA-REKS energies are derived. The final analytic gradient expressions are formulated entirely in terms of traces of matrix products and are presented in the form convenient for implementation in the traditional quantum chemical codes employing basis set expansions of the molecular orbitals. Finally, we will describe the implementation and benchmarking of the derived formalism in a subsequent article of this series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

In this work, we introduce a diagrammatic approach to facilitate the automatic derivation of analytical nuclear gradients for tensor hyper-contraction (THC) based electronic structure methods. The automatically derived gradients are guaranteed to have the same scaling in terms of both operation count and memory footprint as the underlying energy calculations, and the computation of a gradient is roughly three times as costly as the underlying energy. The new diagrammatic approach enables the first cubic scaling implementation of nuclear derivatives for THC tensors fitted in molecular orbital basis (MO-THC). Furthermore, application of this new approach to THC-MP2 analytical gradients leads to an implementation, which is at least four times faster than the previously reported, manually derived implementation. Finally, we apply the new approach to the 14 tensor contraction patterns appearing in the supporting subspace formulation of multireference perturbation theory, laying the foundation for developments of analytical nuclear gradients and nonadiabatic coupling vectors for multi-state CASPT2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗