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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Development of Computational Tools for Modeling Thermal and Radiation Effects on Grain Boundary Segregation and Precipitation in Fe-Cr-Ni-based Alloys

This work aims at developing computational tools for modeling thermal and radiation effects on solute segregation at grain boundaries (GBs) and precipitation. This report described two major efforts. One is the development of computational tools on integrated modeling of thermal equilibrium segregation (TES) and radiation-induced segregation (RIS), from which synergistic effects of thermal and radiation, pre-existing GB segregation have been taken into consideration. This integrated modeling was used in describing the Cr and Ni segregation in the Fe-Cr-Ni alloys. The other effort is thermodynamic modeling on the Fe-Cr-Ni-Mo system which includes the major alloying elements in the investigated alloys in the Advanced Radiation Resistant Materials (ARRM) program. Through thermodynamic calculation, we provide baseline thermodynamic stability of the hardening phase Ni2(Cr,Mo) in selected Ni-based super alloys, and contribute knowledge on mechanistic understanding on the formation of Ni2(Cr,Mo) in the irradiated materials. The major outcomes from this work are listed in the following: 1) Under the simultaneous thermal and irradiation conditions, radiation-induced segregation played a dominant role in the GB segregation. The pre-existing GB segregation only affects the subsequent radiation-induced segregation in the short time. For the same element, the segregation tendency of Cr and Ni due to TES is opposite to it from RIS. The opposite tendency can lead to the formation of W-shape profile. These findings are consistent with literature observation of the transitory W-shape profile. 2) While TES only affects the distance of one or two atomic layers from GBs, the RIS can affect a broader distance from GB. Therefore, the W-shape due to pre-existing GB segregation is much narrower than that due to composition gradient formed during the transient state. Considering the measurement resolution of Auger or STEM analysis, the segregation tendency due to RIS should play a dominant role in the measured values. However, The GB segregation due to pre-existing GB segregation may affect the chemical potential of element at GB, and subsequently the corrosion resistance. 3) Based on the newly developed thermodynamic database of Fe-Cr-Ni-Mo, we predicted the Ni2(Cr,Mo) as a thermodynamically stable phase in all investigated low Fe-content Ni-based alloys. The calculated phase amount decreases with the increasing Fe content, being consistent with that observed in the irradiated materials. 4) The formation of the Ni2(Cr,Mo) phase in irradiated materials is due to irradiation enhanced diffusion. The calculated equilibrium Ni2(Cr,Mo) amount is more than that observed in the irradiated materials, suggesting that the amount of Ni2(Cr,Mo) is likely to increase more with further irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improved Subseasonal Forecasting of Extreme Polar Vortices Using Machine Learning

Our research was focused on forecasting the position and shape of the winter stratospheric polar vortex at a subseasonal timescale of 15 days in advance. To achieve this, we employed both statistical and neural network machine learning techniques. The analysis was performed on 42 winter seasons of reanalysis data provided by NASA giving us a total of 6,342 days of data. The state of the polar vortex for determined by using geometric moments to calculate the centroid latitude and the aspect ratio of an ellipse fit onto the vortex. Timeseries for thirty additional precursors were calculated to help improve the predictive capabilities of the algorithm. Feature importance of these precursors was performed using random forest to measure the predictive importance and the ideal number of precursors. Then, using the precursors identified as important, various statistical methods were tested for predictive accuracy with random forest and nearest neighbor performing the best. An echo state network, a type of recurrent neural network that features sparsely connected hidden layer and a reduced number of trainable parameters that allows for rapid training and testing, was also implemented for the forecasting problem. Hyperparameter tuning was performed for each methods using a subset of the training data. The algorithms were trained and tuned on the first 41 years of data, then tested for accuracy on the final year. In general, the centroid latitude of the polar vortex proved easier to predict than the aspect ratio across all algorithms. Random forest outperformed other statistical forecasting algorithms overall but struggled to predict extreme values. Forecasting from echo state network suggested a strong predictive capability past 15 days, but further work is required to fully realize the potential of recurrent neural network approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Event-Based Anomaly Detection for Searches for New Physics

This paper discusses model-agnostic searches for new physics at the Large Hadron Collider using anomaly-detection techniques for the identification of event signatures that deviate from the Standard Model (SM). We investigate anomaly detection in the context of a machine-learning approach based on autoencoders. The analysis uses Monte Carlo simulations for the SM background and several selected exotic models. We also investigate the input space for the event-based anomaly detection and illustrate the shapes of invariant masses in the outlier region which will be used to perform searches for resonant phenomena beyond the SM. Challenges and conceptual limitations of this approach are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Identifying security checkpoints locations to protect the major U.S. urban areas

Transit networks are integral to the economy and to society, but at the same time they could allow terrorists to transport weapons of mass destruction into any city. Road networks are especially vulnerable, because they lack natural checkpoints unlike air networks that have security measures in place at all major airports. One approach to mitigate this risk is ensuring that every road route passes through at least one security checkpoint. Using the Ford-Fulkerson maximum-flow algorithm, we generate a minimum set of checkpoint locations within a ring-shaped buffer area surrounding the 50 largest US urban areas. We study how the number of checkpoints changes as we increase the buffer width to perform a cost-benefit analysis and to identify groups of cities that behave similarly. The set of required checkpoints is surprisingly small (10-124) despite the hundreds of thousands of road arcs in those areas, making it feasible to protect all major cities.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2019

Analysis of multiple cosmogenic nuclides constrains Laurentide Ice Sheet history and process on Mt. Mansfield, Vermont's highest peak

Constraining glacial history and process on Mt Mansfield, the highest peak in Vermont (1339 m a.s.l.), provides insight into how the Laurentide Ice Sheet shaped the underlying landscape, when latest Pleistocene ice retreated, and how upland and lowland glacial histories relate. Here, we quantify in situ cosmogenic 10 Be in 20 bedrock and boulder surfaces, as well as in situ cosmogenic 14 C in three of those surfaces, to assess subglacial erosion and exposure history. Further, isotopic concentrations indicate that Mt. Mansfield's lower elevations (~400–1200 m a.s.l.) were deeply eroded by at least several meters during the last glaciation and then deglaciated rapidly; 10Be ages across this elevation span are indistinguishable and average 13.9 ± 0.6 ka (n = 15), suggesting that 800 m of ice thinning occurred within at most about a millennium. Conversely, the higher elevations (>1200 m a.s.l.) preserve a more complex geomorphic history. Mt. Mansfield's summit surfaces contain 10 Be from previous periods of exposure, indicating that the mountaintop landscapes were likely preserved beneath cold-based, weakly-erosive glacial ice. Exposure ages from the shorter-lived isotope, 14 C, are younger (9.7 and 11.7 ka), suggesting that Mt. Mansfield's summit was covered until the early Holocene, perhaps by snowfields, ice carapaces, and/or till. Our findings, in context of previous work, suggest that thinning Laurentide ice flowed through the valleys for at most hundreds of years following deglaciation of the uplands, but that the summit remained shielded by ice or sediment for millennia after the valleys became ice-free.

58 GEOSCIENCES↗
DOE OSTI2014

Theoretical Analysis of the U L-3–Edge NEXAFS for U Oxides

Rigorous theoretical studies of the Uranium L3 near edge X-ray adsorption fine structure, NEXAFS, of different oxidation states of U in UOx are reported to show the origin of the shape and the width of the NEXAFS peak and to show how these features can be used to identify the U oxidation state.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Three Dimensional Analysis of the Final Design of Pier Extensions and West Guide Wall to Mitigate Local Scour Risk at the BNSF Railroad Bridge Downstream of the Prado Dam Supplemental Report

This report is a supplement to a previous report [ref] covering optimization of wedge shaped pier extensions to streamline large bluff body piers as a local scour countermeasure for the Burlington Northern and Santa Fe (BNSF) Railroad Bridge over the Santa Ana River downstream of Prado Dam in Riverside County, CA. The optimized design was tested in a 1/30 scale physical model at U.S. Army Engineer Research and Development Center (ERDC) in Vicksburg, MS, and the optimized design was used as the base for the construction design. Constructability issues having to do with both materials and site conditions including access underneath the BNSF bridge yielded a construction design that required making the pier extensions wider and either moving the western curve of the west guide wall upstream or changing its geometry.

13 HYDRO ENERGY↗
DOE OSTI2014

The simulation of 3D mass models in 2D digital mammography and breast tomosynthesis

Purpose: This work proposes a new method of building 3D breast mass models with different morphological shapes and describes the validation of the realism of their appearance after simulation into 2D digital mammograms and breast tomosynthesis images. Methods: Twenty-five contrast enhanced MRI breast lesions were collected and each mass was manually segmented in the three orthogonal views: sagittal, coronal, and transversal. The segmented models were combined, resampled to have isotropic voxel sizes, triangularly meshed, and scaled to different sizes. These masses were referred to as nonspiculated masses and were then used as nuclei onto which spicules were grown with an iterative branching algorithm forming a total of 30 spiculated masses. These 55 mass models were projected into 2D projection images to obtain mammograms after image processing and into tomographic sequences of projection images, which were then reconstructed to form 3D tomosynthesis datasets. The realism of the appearance of these mass models was assessed by five radiologists via receiver operating characteristic (ROC) analysis when compared to 54 real masses. All lesions were also given a breast imaging reporting and data system (BIRADS) score. The data sets of 2D mammography and tomosynthesis were read separately. The Kendall's coefficient of concordance was used for the interrater observer agreement assessment for the BIRADS scores per modality. Further paired analysis, using the Wilcoxon signed rank test, of the BIRADS assessment between 2D and tomosynthesis was separately performed for the real masses and for the simulated masses. Results: The area under the ROC curves, averaged over all observers, was 0.54 (95% confidence interval [0.50, 0.66]) for the 2D study, and 0.67 (95% confidence interval [0.55, 0.79]) for the tomosynthesis study. According to the BIRADS scores, the nonspiculated and the spiculated masses varied in their degrees of malignancy from normal (BIRADS 1) to highly suggestive for malignancy (BIRADS 5) indicating the required variety of shapes and margins of these models. The assessment of the BIRADS scores for all observers indicated good agreement based on Kendall's coefficient for both the 2D and the tomosynthesis evaluations. The paired analysis of the BIRADS scores between 2D and tomosynthesis for each observer revealed consistent behavior for the real and simulated masses. Conclusions: A database of 3D mass models, with variety of shapes and margins, was validated for the realism of their appearance for 2D digital mammography and for breast tomosynthesis. This database is suitable for use in future observer performance studies whether in virtual clinical trials or in patient images with simulated lesions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Noise-gating to Clean Astrophysical Image Data

I present a family of algorithms to reduce noise in astrophysical images and image sequences, preserving more information from the original data than is retained by conventional techniques. The family uses locally adaptive filters (“noise gates”) in the Fourier domain to separate coherent image structure from background noise based on the statistics of local neighborhoods in the image. Processing of solar data limited by simple shot noise or by additive noise reveals image structure not easily visible in the originals, preserves photometry of observable features, and reduces shot noise by a factor of 10 or more with little to no apparent loss of resolution. This reveals faint features that were either not directly discernible or not sufficiently strongly detected for quantitative analysis. The method works best on image sequences containing related subjects, for example movies of solar evolution, but is also applicable to single images provided that there are enough pixels. The adaptive filter uses the statistical properties of noise and of local neighborhoods in the data to discriminate between coherent features and incoherent noise without reference to the specific shape or evolution of those features. The technique can potentially be modified in a straightforward way to exploit additional a priori knowledge about the functional form of the noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Spatiotemporal changes of seismic attenuation caused by injected CO 2 at the Frio-II pilot site, Dayton, TX, USA

A continuous active source seismic monitoring data set was collected with crosswell geometry during CO 2 injection at the Frio-II brine pilot, near Liberty, TX. Previous studies have shown that spatiotemporal changes in the P wave first arrival time reveal the movement of the injected CO 2 plume in the storage zone. To further constrain the CO 2 saturation, particularly at higher saturation levels, we investigate spatial-temporal changes in the seismic attenuation of the first arrivals. The attenuation changes over the injection period are estimated by the amount of the centroid frequency shift computed by local time-frequency analysis. We observe that (1) at receivers above the injection zone seismic attenuation does not change in a physical trend; (2) at receivers in the injection zone attenuation sharply increases following injection and peaks at specific points varying with distributed receivers, which is consistent with observations from time delays of first arrivals; then, (3) attenuation decreases over the injection time. The attenuation change exhibits a bell-shaped pattern during CO 2 injection. Under Frio-II field reservoir conditions, White's patchy saturation model can quantitatively explain both the P wave velocity and attenuation response observed. We have combined the velocity and attenuation change data in a crossplot format that is useful for model-data comparison and determining patch size. Our analysis suggests that spatial-temporal attenuation change is not only an indicator of the movement and saturation of CO 2 plumes, even at large saturations, but also can quantitatively constrain CO 2 plume saturation when used jointly with seismic velocity.

58 GEOSCIENCES↗
DOE OSTI2015

The weak lensing signal and the clustering of BOSS galaxies. II. Astrophysical and cosmological constraints

We perform a joint analysis of the abundance, the clustering, and the galaxy–galaxy lensing signal of galaxies measured from Data Release 11 of the Sloan Digital Sky Survey III Baryon Oscillation Spectroscopic Survey in our companion paper, Miyatake et al. The lensing signal was obtained by using the shape catalog of background galaxies from the Canada France Hawaii Telescope Legacy Survey, which was made publicly available by the CFHTLenS collaboration, with an area overlap of about 105 deg{sup 2}. We analyze the data in the framework of the halo model in order to fit halo occupation parameters and cosmological parameters (Ω{sub m} and σ{sub 8}) to these observables simultaneously, and thus break the degeneracy between galaxy bias and cosmology. Adopting a flat ΛCDM cosmology with priors on Ω{sub b}h{sup 2}, n{sub s}, and h from the analysis of WMAP 9 yr data, we obtain constraints on the stellar mass–halo mass relation of galaxies in our sample. Marginalizing over the halo occupation distribution parameters and a number of other nuisance parameters in our model, we obtain Ω{sub m}=0.310{sub −0.020}{sup +0.019} and σ{sub 8}=0.785{sub −0.044}{sup +0.044} (68% confidence). We demonstrate the robustness of our results with respect to sample selection and a variety of systematics such as the halo off-centering effect and possible incompleteness in our sample. Our constraints are consistent, complementary, and competitive with those obtained using other independent probes of these cosmological parameters. The cosmological analysis is the first of its kind to be performed at a redshift as high as 0.53.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

RCSED—A Value-added Reference Catalog of Spectral Energy Distributions of 800,299 Galaxies in 11 Ultraviolet, Optical, and Near-infrared Bands: Morphologies, Colors, Ionized Gas, and Stellar Population Properties

We present RCSED, the value-added Reference Catalog of Spectral Energy Distributions of galaxies, which contains homogenized spectrophotometric data for 800,299 low- and intermediate-redshift galaxies (0.007<z<0.6) selected from the Sloan Digital Sky Survey spectroscopic sample. Accessible from the Virtual Observatory (VO) and complemented with detailed information on galaxy properties obtained with state-of-the-art data analysis, RCSED enables direct studies of galaxy formation and evolution over the last 5 Gyr. We provide tabulated color transformations for galaxies of different morphologies and luminosities, and analytic expressions for the red sequence shape in different colors. RCSED comprises integrated k-corrected photometry in up to 11 ultraviolet, optical, and near-infrared bands published by the GALEX, SDSS, and UKIDSS wide-field imaging surveys; results of the stellar population fitting of SDSS spectra including best-fitting templates, velocity dispersions, parameterized star formation histories, and stellar metallicities computed for instantaneous starburst and exponentially declining star formation models; parametric and non-parametric emission line fluxes and profiles; and gas phase metallicities. We link RCSED to the Galaxy Zoo morphological classification and galaxy bulge+disk decomposition results of Simard et al. We construct the color–magnitude, Faber–Jackson, and mass–metallicity relations; compare them with the literature; and discuss systematic errors of the galaxy properties presented in our catalog. RCSED is accessible from the project web site and via VO simple spectrum access and table access services using VO-compliant applications. We describe several examples of SQL queries to the database. Finally, we briefly discuss existing and future scientific applications of RCSED and prospective catalog extensions to higher redshifts and different wavelengths.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Overview of the ASDEX Upgrade results

After a 26-month vent ASDEX Upgrade (AUG) went back in operation with a newly designed upper W-divertor suitable for alternative divertor configurations (featuring in-vessel coils and cryo-pump). Parameter scans and an extensive set of measurements were obtained and their interpretation is ongoing. Prompted by the ITER wall change, dedicated experiments on non-boronized plasma startup were contrasted to that employing asymmetric and more symmetric boronizations. The asymmetric boronization proved to be as beneficial as the more symmetric one, which is in contrast to previous model calculations assuming perfect sticking of boron (measurements suggest sticking ≈ 0.3). In the startup phase also the impurity influxes at the outboard limiters were investigated contrasting the unboronized case featuring cold edges (low- Z radiation) to the boronized case, in which the lifetime of the boron layers could be estimated. Pedestal stability investigations revealed that the quasi-continuous exhaust (QCE) regime is obtained when ballooning modes are active in the vicinity of the separatrix and the global peeling-ballooning stability is high enough. Thus, at high enough shaping and high gas flux both can be achieved and QCE is a consequence. The closely related enhanced D-alpha (EDA) mode is not clearly distinguishable from QCE, e.g. the quasi-coherent mode characteristic for EDA also shows up in QCE. In QCE the impurity transport is behaving benign as could be measured for Ne with a novel analysis method making use of a comprehensive set of CXRS measurements. For high radiative fractions the regime of the X-point radiator (XPR) is accessible at AUG and the understanding of its access conditions and behaviour is further developed. Due to the localized radiative cooling at the X-point the XPR can be well diagnosed and thus controlled. For negative triangularity shapes, further experiments at increased shaping resulted in strongly heated L-mode plasmas avoiding ELMs. Two integrated modelling approaches towards ITER suggested that core W-accumulation will be no issue for ITER and that the fusion yield in ITER may be Q = 12 (i.e. ITPA20-IL scaling is too pessimistic). Further, investigations of the ITER ramp-down in AUG provide insights into maintaining position control. Various aspects of shattered pellet injection were investigated in AUG and one of the results show that with increasing Ne fraction the radiation during the current quench increases and the current decay becomes faster.

ASDEX Upgrade↗
DOE OSTI2012

Shape optimization of a printed-circuit heat exchanger to enhance thermal-hydraulic performance

Printed circuit heat exchanger (PCHE) is recently considered as a recuperator for the high temperature gas cooled reactor. In this work, the zigzag-channels of a PCHE have been optimized by using three-dimensional Reynolds-Averaged Navier-Stokes (RANS) analysis and response surface approximation (RSA) modeling technique to enhance thermal-hydraulic performance. Shear stress transport turbulence model is used as a turbulence closure. The objective function is defined as a linear combination of the functions related to heat transfer and friction loss of the PCHE, respectively. Three geometric design variables viz., the ratio of the radius of the fillet to hydraulic diameter of the channels, the ratio of wavelength to hydraulic diameter of the channels, and the ratio of wave height to hydraulic diameter of the channels, are used for the optimization. Design points are selected through Latin-hypercube sampling. The optimal design is determined through the RSA model which uses RANS derived calculations at the design points. The results show that the optimum shape enhances considerably the thermal-hydraulic performance than a reference shape. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Design and analysis of Vivaldi antenna with enhanced radiation characteristics for mm-wave and THz applications

This article presents a novel approach to design Vivaldi antennas for millimeter and Terahertz band applications. The radiation performance of the proposed Vivaldi antenna is enhanced by employing cross shape resonator and abridged rectangular slots at the edge of radiating arms. In the THz regime, the simulated − 10 dB impedance bandwidth is approximately 76 GHz, minimum return loss of − 58.83 dB, VSWR of 1.002, peak gain of 11.77 dB, radiation efficiency of 97.40% and directivity of 11.89 dBi are achieved at the corresponding resonance frequency of 0.603 THz. Further, in order to validate the suggested design method, targeted antennas are fabricated, tested at 0.06125-THz and 0.06215-THz frequency. The significant performance improvement in radiation characteristics are observed over the frequency band from 0.06- to 0.065-THz. The proposed THz antenna useful for the application of video-rate imaging, object imaging, detection of illicit drugs using spectroscopy, Doppler radar and/or on-body techniques and wireless communications. Similarly, the planned mm-wave antenna is useful for the imaging system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

The Ice Particle and Aggregate Simulator (IPAS). Part II: Analysis of a Database of Theoretical Aggregates for Microphysical Parameterization

Abstract Bulk ice-microphysical models parameterize the dynamic evolution of ice particles from advection, collection, and sedimentation through a cloud layer to the surface. Frozen hydrometeors can grow to acquire a multitude of shapes and sizes, which influence the distribution of mass within cloud systems. Aggregates, defined herein as the collection of ice particles, have a variety of formations based on initial ice particle size, shape, falling orientation, and the number of particles that collect. This work focuses on using the Ice Particle and Aggregate Simulator (IPAS) as a statistical tool to repetitively collect ice crystals of identical properties to derive bulk aggregate characteristics. A database of 9 744 000 aggregates is generated with resulting properties analyzed. After 150 single ice crystals (monomers) collect, the most extreme aggregate aspect ratio calculations asymptote toward and ϕ ca ≈ 0.50 for aggregates composed of quasi-horizontally oriented and randomly oriented monomers, respectively. The results presented are largely consistent with both a previous theoretical study and estimates derived from ground-based observations from two different geographic locations. Particle falling orientation highly influences newly formed aggregate aspect ratios from the collection of particles with extreme aspect ratios; quasi-horizontally oriented particles can produce aggregate aspect ratios an order of magnitude more extreme than randomly oriented particles but can also produce near-spherical aggregates as the number of monomers comprising the aggregate reach approximately 100. Finally, a majority of collections result in aggregates that are closer to prolate than oblate spheroids.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Rapid quantification of whole seed fatty acid amount, composition, and shape phenotypes from diverse oilseed species with large differences in seed size

Seed oils are widely used in the food, biofuel, and industrial feedstock industries, with their utility and value determined by total oil content and fatty acid composition. Current high throughput seed oil analysis methods either lack accuracy in total fatty acid profiling or require extensive labor for lipid extraction prior to derivatization to fatty acid methyl esters (FAME) and quantification by gas chromatography (GC). Alternatively, direct whole seed FAME production methods have been developed for the very small seeds in the model species Arabidopsis thaliana but these have generally not been adapted to larger seeds of most oilseed crops. High-throughput direct whole seed FAME production methods were optimized for seeds up to 5 mg each utilizing acid-catalyzed esterification. For the oilseed species Camelina sativa, Thlaspi avernse (pennycress), Cuphea viscosissima, and Brassica napus (var. Canola), the total seed fatty acid content and composition from direct seed esterification to FAME matched that of lipid extract derivatization demonstrating the accuracy of the methods. In combination with seed phenotyping using GridFree, this approach enabled the development of a rapid pipeline for simultaneous seed weight, count, size/shape phenotyping, and oil analysis. For the larger and tougher seeds produced by Limnanthes alba (Meadowfoam) and Cannabis sativa L. (hemp) the whole seed acid-based method proved insufficient, and prior laborious homogenization of seeds was required. Therefore, a rapid one-tube bead homogenization and base catalyzed-esterification method was developed. Base-derived fatty acid esterification cannot derivatize free fatty acids leading to slightly lower total seed fatty acid than acid-catalyzed methods, however the seed oil content and fatty acid composition that is valuable for screening large numbers of samples in research populations was accurately measured. New rapid whole seed fatty acid esterification and phenotyping protocols were developed to accurately assess oilseed lipid content. These methods are particularly valuable in oilseed research, breeding, and engineering applications where efficient analysis of large numbers of samples and accurate oil fatty acid profiling is essential. While having been developed for current and emerging oilseed crops, these methods also provide a foundation from which protocols might be established for new and emerging crop species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Analysis of chemical warfare agents by gas chromatography-mass spectrometry: methods for their direct detection and derivatization approaches for the analysis of their degradation products

Abstract Chemical warfare agents (CWAs) are unarguably one of the most feared toxic substances produced by mankind. Their inception in conventional warfare can be traced as far back as the Middle Ages but their full breakthrough as central players in bellic conflicts was not realized until World War I. Since then, more modern CWAs along with efficient methods for their manufacture have emerged and violently shaped the way modern warfare and diplomatic relations are conducted. Owing to their mass destruction ability, counter methods to mitigate their impact appeared almost immediately on par with their development. These efforts have focused on their efficient destruction, development of medical countermeasures and their detection by modern analytical chemistry methods. The following review seeks to provide the reader with a broad introduction on their direct detection by gas chromatography-mass spectrometry (GC-MS) and the various sample derivatization methods available for the analysis of their degradation products. The review concentrates on three of the main CWA classes and includes the nerve agents, the blistering agents and lastly, the incapacitating agents. Each section begins with a brief introduction of the CWA along with discussions of reports dealing with their detection in the intact form by GC-MS. Furthermore, as products arising from their degradation carry as much importance as the agents themselves in the field of forensic analysis, the available derivatization methods of these species are presented for each CWA highlighting some examples from our lab in the Forensic Science Center at the Lawrence Livermore National Laboratory.

Valdez, Carlos A.↗