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At least 1,117 records · Page 62

Transcriptomics-based Machine Learning Analysis Predicts Space-Exposed Murine Livers

Limited sample sizes, high data dimensionality, and sensitivity to technical and biological variability of next generation sequencing (NGS), typically limits machine learning (ML) approaches in spaceflight studies that include radiation effects. However, pooling smaller studies while addressing intra- and inter-study variabilities allows for ML predictive modeling. Here, integration methods were applied to whole transcriptome shotgun sequencing (RNA-seq) data from six mouse liver GeneLab datasets (GLDS) (n ranging from 6 to 39 samples) from with a total of 81 spaceflight and ground-control samples to determine top features (i.e. genes) relevant to spaceflight including the effect of radiation exposure. RNASeq counts were normalized for each study, then merged and scaled across all datasets. Data dimensionality was reduced using a minimum redundancy maximum relevance (MRMR) methodology. Redundancy and relevance were computed using the Pearson correlation and F-statistic, respectively. The top 100 MRMR features were used to predict spaceflight vs. ground-control samples using Random Forest (RF), Support Vector Machine (SVM), and Linear Discriminant Analysis (LDA) classifiers with 5-fold cross validation (CV). Principal component analysis (PCA) on the complete feature set versus the MRMR features shows separation between spaceflight samples and ground controls (Figure 1A). The ML-based gene sets were compared against differential gene expression results obtained with DESeq2 from individual GLDS. Using all features or randomly sampled subsets at matching set sizes with MRMR, a maximum classifier accuracy of 69% was shown on the test set over 5 folds. For all classifiers, CV training using at least the top 30 MRMR genes show minimum 89% accuracy and 0.95 AUC value on the test set over 5 folds (Figure 1B). Baseline set analysis on differentially expressed genes (DEGs) identified using padj ≤ 0.05 show 295 DEGs that overlap at least two studies and 13 DEGs that overlap three studies (Figure 1C). Set analysis between the top 100 MRMR features and the DEGs showed 47 genes that overlap at least one study and 24 genes that overlap two studies. Over-representation analysis showed overlapping biological processes related to fatty acid and lipid metabolism which may indicate these processes in the response to spaceflight stressors. MRMR feature selection for the selected ML methods improve performance relative to a classifier built on all features or randomly sampled subsets. Permutation feature importance within the decorrelated MRMR features showed concordance in feature ranking between ML methods. A challenge of applying ML methods across heterogeneous NGS data is accounting for signal:noise. Here, signal validation across studies was shown by intersecting sets between top MRMR genes and DEGs from DESeq2 analysis. Non-intersecting sets introduce opportunity to explore genes relevant to differentiating space flight exposed groups and implementing ML methods across existing NGS datasets may overcome sample size limitations.

Machine Learning↗

Transcriptomics-based Machine Learning Analysis Predicts Space-Exposed Murine Livers

Limited sample sizes, high data dimensionality, and sensitivity to technical and biological variability of next generation sequencing (NGS), typically limits machine learning (ML) approaches in spaceflight studies that include radiation effects. However, pooling smaller studies while addressing intra- and inter-study variabilities allows for ML predictive modeling. Here, integration methods were applied to whole transcriptome shotgun sequencing (RNA-seq) data from six mouse liver GeneLab datasets (GLDS) (n ranging from 6 to 39 samples) from with a total of 81 spaceflight and ground-control samples to determine top features (i.e. genes) relevant to spaceflight including the effect of radiation exposure. RNASeq counts were normalized for each study, then merged and scaled across all datasets. Data dimensionality was reduced using a minimum redundancy maximum relevance (MRMR) methodology. Redundancy and relevance were computed using the Pearson correlation and F-statistic, respectively. The top 100 MRMR features were used to predict spaceflight vs. ground-control samples using Random Forest (RF), Support Vector Machine (SVM), and Linear Discriminant Analysis (LDA) classifiers with 5-fold cross validation (CV). Principal component analysis (PCA) on the complete feature set versus the MRMR features shows separation between spaceflight samples and ground controls (Figure 1A). The ML-based gene sets were compared against differential gene expression results obtained with DESeq2 from individual GLDS. Using all features or randomly sampled subsets at matching set sizes with MRMR, a maximum classifier accuracy of 69% was shown on the test set over 5 folds. For all classifiers, CV training using at least the top 30 MRMR genes show minimum 89% accuracy and 0.95 AUC value on the test set over 5 folds (Figure 1B). Baseline set analysis on differentially expressed genes (DEGs) identified using padj ≤ 0.05 show 295 DEGs that overlap at least two studies and 13 DEGs that overlap three studies (Figure 1C). Set analysis between the top 100 MRMR features and the DEGs showed 47 genes that overlap at least one study and 24 genes that overlap two studies. Over-representation analysis showed overlapping biological processes related to fatty acid and lipid metabolism which may indicate these processes in the response to spaceflight stressors. MRMR feature selection for the selected ML methods improve performance relative to a classifier built on all features or randomly sampled subsets. Permutation feature importance within the decorrelated MRMR features showed concordance in feature ranking between ML methods. A challenge of applying ML methods across heterogeneous NGS data is accounting for signal:noise. Here, signal validation across studies was shown by intersecting sets between top MRMR genes and DEGs from DESeq2 analysis. Non-intersecting sets introduce opportunity to explore genes relevant to differentiating space flight exposed groups and implementing ML methods across existing NGS datasets may overcome sample size limitations.

Machine Learning↗

Merging flux-variance with surface renewal methods in the roughness sublayer and the atmospheric surface layer

In this article, Two micrometeorological methods utilizing high-frequency sampled air temperature were tested against eddy covariance (EC) sensible heat flux (𝐻) measurements at three sites representing agricultural, agro-forestry, and forestry systems. The two methods cover conventional and newly proposed forms of the flux-variance (FV) and surface renewal (SR) schemes of differing complexities. The sites represent measurements in surface, roughness, and roughness to surface transitional layers. Regression analyzes against EC show that the most reliable FV and SR forms estimate 𝐻 with slopes within ±10% from unity and coefficient of determination 𝑅2 > 0.9 across all the three sites. The best performance of both FV and SR was found at the agricultural site with measurements well within the surface layer, while the worst was found for the tall forest with measurements within the roughness sublayer where its thickness needed to be additionally estimated. The main variable driving 𝐻 in FV is the temperature variance, whereas in SR, it is the geometry of ramp-like structures. Since these structures are also responsible for most of the temperature variance, a novel FV-SR approach emerging from combining the methods is proposed and evaluated against EC measurements and conventional FV and SR schemes. The proposed FV-SR approach requiring only a single fast response thermocouple is potentially independent of calibration and ameliorates some of the theoretical objections that arise when combining ramp statistics with similarity arguments. The combination of methods also provides new insights into the contribution of coherent structures to the temperature variance and its dependence on atmospheric stratification. Other potential utility of the new method is to include it in multi-tool assessments of surface energy fluxes, since a convergence or divergence of the results has a high diagnostic value.

54 ENVIRONMENTAL SCIENCES↗

Effective electric field: Quantifying the sensitivity of searches for new -odd physics with EuCl 3 ∙ 6H 2 O

Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Noncentrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose interactions violate the discrete parity and time-reversal symmetries. One example is the cosmic axion spin precession experiment (CASPEr), which can be sensitive to the defining interaction of the quantum chromodynamics (QCD) axion dark matter with gluons in atomic nuclei. The effective electric field is the parameter that quantifies the sensitivity of such experiments to new physics. We describe the theoretical approach to calculating the effective electric field for noncentrosymmetric sites in ionic insulating solids. We consider the specific example of the crystal, which is a particularly promising material. The optimistic estimate of the effective electric field for the isotope in this crystal is . The calculation uncertainty is estimated to be two orders of magnitude, dominated by the evaluation of the europium nuclear Schiff moment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Passive Neutron Non-Destructive Assay for Remediation of Radiological Waste at Hanford Burial Grounds- 13189

The Hanford burial grounds contains a broad spectrum of low activity radioactive wastes, transuranic (TRU) wastes, and hazardous wastes including fission products, byproduct material (thorium and uranium), plutonium and laboratory chemicals. A passive neutron non-destructive assay technique has been developed for characterization of shielded concreted drums exhumed from the burial grounds. This method facilitates the separation of low activity radiological waste containers from TRU waste containers exhumed from the burial grounds. Two identical total neutron counting systems have been deployed, each consisting of He-3 detectors surrounded by a polyethylene moderator. The counts are processed through a statistical filter that removes outliers in order to suppress cosmic spallation events and electronic noise. Upon completion of processing, a 'GO / NO GO' signal is provided to the operator based on a threshold level equivalent to 0.5 grams of weapons grade plutonium in the container being evaluated. This approach allows instantaneous decisions to be made on how to proceed with the waste. The counting systems have been set up using initial on-site measurements (neutron emitting standards loaded into surrogate waste containers) combined with Monte Carlo modeling techniques. The benefit of this approach is to allow the systems to extend their measurement ranges, in terms of applicable matrix types and container sizes, with minimal interruption to the operations at the burial grounds. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Fast-neutron Multiplicity Counter for Passive and Active Measurements of Special Nuclear Material

We developed a fast-neutron multiplicity counter (FNMC) based on organic scintillators (liquid and stilbene). The system is able to detect correlated photon and neutron multiplets emitted by fission reactions. We tested the system both in passive and active operation mode, and present the results of the experiments, both carried out at the Zero Power Physics Reactor of Idaho National Laboratory. The system was operated in coincidence mode (with a gate time of 50 nanoseconds) and two calibration-based approaches were used to estimate the 240Pu effective (240Pueff) and 235U mass of the samples. In passive mode, we assayed two types of plutonium metal plates, i.e. PAHN and PANN, with a 240Pueff mass of 4.7 g and 25.05 g per plate, respectively. The 239Pu mass percentage was 74% for the PAHN and 95% for the PANN series. We measured neutrons emitted in coincidence by several plate assemblies, having an overall 240Pueff mass in the 4.7 g to 500 g range. In active mode, we characterized several uranium samples. We used two AmLi sources (~50000 neutrons emitted per second) to induce fission in the samples. The first six measured samples were certified reference materials (CRM, set 149), having a constant enrichment, i.e. 93.2 wt%, and mass in the range between 0.5 and 4 kg. Additionally, we assayed three CRM-146 samples, with constant total mass of 500 g and an enrichment of 20.1 wt%, 52.8 wt% and 93.2 wt%. In both configurations, the system succeeded in estimating the fissile mass of an unknown sample with a statistical uncertainty lower than 1% (4-minute assay) and 7% (10-minute assay), in passive and active mode, respectively. In passive mode, the statistical uncertainty is lower than the one achieved by standard 3He counters for plutonium metal samples of similar mass. The difference between the estimated and the declared 240Pueff mass, i.e., the bias error, measured by the fast neutron multiplicity counter was consistently lower compared to the bias error of a standard thermal system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Analysis of Piezoelectric Structural Sensors with Emergent Computing Techniques

The purpose of this project was to try to interpret the results of some tests that were performed earlier this year and to demonstrate a possible use of emergence in computing to solve IVHM problems. The test data used was collected with piezoelectric sensors to detect mechanical changes in structures. This project team was included of Dr. Doug Ramers and Dr. Abdul Jallob of the Summer Faculty Fellowship Program, Arnaldo Colon-Lopez - a student intern from the University of Puerto Rico of Turabo, and John Lassister and Bob Engberg of the Structural and Dynamics Test Group. The tests were performed by Bob Engberg to compare the performance two types of piezoelectric (piezo) sensors, Pb(Zr(sub 1-1)Ti(sub x))O3, which we will label PZT, and Pb(Zn(sub 1/3)Nb(sub 2/3))O3-PbTiO, which we will label SCP. The tests were conducted under varying temperature and pressure conditions. One set of tests was done by varying water pressure inside an aluminum liner covered with carbon-fiber composite layers (a cylindrical "bottle" with domed ends) and the other by varying temperatures down to cryogenic levels on some specially prepared composite panels. This report discusses the data from the pressure study. The study of the temperature results was not completed in time for this report. The particular sensing done with these piezo sensors is accomplished by the sensor generating an controlled vibration that is transmitted into the structure to which the sensor is attached, and the same sensor then responding to the induced vibration of the structure. There is a relationship between the mechanical impedance of the structure and the resulting electrical impedance produced in the in the piezo sensor. The impedance is also a function of the excitation frequency. Changes in the real part of impendance signature relative to an original reference signature indicate a change in the coupled structure that could be the results of damage or strain. The water pressure tests were conducted by pressurizing the bottle on a test stand, and running sweeps of excitations frequencies for each of the piezo sensors and recording the resulting impedance. The sweeps were limited to 401 points by the available analyzer, and it was decided to perform individual sweeps at five different excitation frequency ranges. The frequency ranges used for the PZTs were different in two of the five ranges from the ranges used for the SCP. The bottles were pressurized to empty (no water), 0psig, 77 psig, 155 psig, 227 psig in nearly uniform increments of about 77psi. One of each of the two types of piezo sensors was fastened on to the bottle surface at two locations: about midway between the ends on cylindrical portion of the bottle and at the very edge of one of the end domes. The data was collected in files by sensor type (2 cases), by location (2 cases), by frequency range (5 cases), and pressure (5cases) to produce 100 data sets of 401 impedances. After familiarization with the piezo sensing technology and obtaining the data, the team developed a set of questions to try to answer regarding the data and made assignments of responsibilities. The next section lists the questions, and the remainder of the report describes the data analysis work performed by Dr. Ramers. This includes a discussion of the data, the approach to answering the question using statistical techniques, the use of an emergent system to investigate the data where statistical techniques were not usable, conclusions regarding the data, and recommendations.

Ramers, Douglas L.↗

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator

Molecular dynamics (MD) trajectories based on classical equations of motion can be used to sample the configurational space of complex molecular systems. However, brute-force MD often converges slowly due to the ruggedness of the underlying potential energy surface. Several schemes have been proposed to address this problem by effectively smoothing the potential energy surface. However, in order to recover the proper Boltzmann equilibrium probability distribution, these approaches must then rely on statistical reweighting techniques or generate the simulations within a Hamiltonian tempering replica-exchange scheme. The present work puts forth a novel hybrid sampling propagator combining Metropolis-Hastings Monte Carlo (MC) with proposed moves generated by non-equilibrium MD (neMD). This hybrid neMD-MC propagator comprises three elementary elements: (i) an atomic system is dynamically propagated for some period of time using standard equilibrium MD on the correct potential energy surface; (ii) the system is then propagated for a brief period of time during what is referred to as a “boosting phase,” via a time-dependent Hamiltonian that is evolved toward the perturbed potential energy surface and then back to the correct potential energy surface; (iii) the resulting configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-end momentum reversal prescription is used at the end of the neMD trajectories to guarantee that the hybrid neMD-MC sampling propagator obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The hybrid neMD-MC sampling propagator is designed and implemented to enhance the sampling by relying on the accelerated MD and solute tempering schemes. It is also combined with the adaptive biased force sampling algorithm to examine. Illustrative tests with specific biomolecular systems indicate that the method can yield a significant speedup.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Online adaptation and verification of VMAT

Purpose: This work presents a method for fast volumetric modulated arc therapy (VMAT) adaptation in response to interfraction anatomical variations. Additionally, plan parameters extracted from the adapted plans are used to verify the quality of these plans. The methods were tested as a prostate class solution and compared to replanning and to their current clinical practice. Methods: The proposed VMAT adaptation is an extension of their previous intensity modulated radiotherapy (IMRT) adaptation. It follows a direct (forward) planning approach: the multileaf collimator (MLC) apertures are corrected in the beam’s eye view (BEV) and the monitor units (MUs) are corrected using point dose calculations. All MLC and MU corrections are driven by the positions of four fiducial points only, without need for a full contour set. Quality assurance (QA) of the adapted plans is performed using plan parameters that can be calculated online and that have a relation to the delivered dose or the plan quality. Five potential parameters are studied for this purpose: the number of MU, the equivalent field size (EqFS), the modulation complexity score (MCS), and the components of the MCS: the aperture area variability (AAV) and the leaf sequence variability (LSV). The full adaptation and its separate steps were evaluated in simulation experiments involving a prostate phantom subjected to various interfraction transformations. The efficacy of the current VMAT adaptation was scored by target mean dose (CTV{sub mean}), conformity (CI{sub 95%}), tumor control probability (TCP), and normal tissue complication probability (NTCP). The impact of the adaptation on the plan parameters (QA) was assessed by comparison with prediction intervals (PI) derived from a statistical model of the typical variation of these parameters in a population of VMAT prostate plans (n = 63). These prediction intervals are the adaptation equivalent of the tolerance tables for couch shifts in the current clinical practice. Results: The proposed adaptation of a two-arc VMAT plan resulted in the intended CTV{sub mean} (Δ ≤ 3%) and TCP (ΔTCP ≤ 0.001). Moreover, the method assures the intended CI{sub 95%} (Δ ≤ 11%) resulting in lowered rectal NTCP for all cases. Compared to replanning, their adaptation is faster (13 s vs 10 min) and more intuitive. Compared to the current clinical practice, it has a better protection of the healthy tissue. Compared to IMRT, VMAT is more robust to anatomical variations, but it is also less sensitive to the different correction steps. The observed variations of the plan parameters in their database included a linear dependence on the date of treatment planning and on the target radius. The MCS is not retained as QA metric due to a contrasting behavior of its components (LSV and AAV). If three out of four plan parameters (MU, EqFS, AAV, and LSV) need to lie inside a 50% prediction interval (3/4—50%PI), all adapted plans will be accepted. In contrast, all replanned plans do not meet this loose criterion, mainly because they have no connection to the initially optimized and verified plan. Conclusions: A direct (forward) VMAT adaptation performs equally well as (inverse) replanning but is faster and can be extended to real-time adaptation. The prediction intervals for the machine parameters are equivalent to the tolerance tables for couch shifts in the current clinical practice. A 3/4—50%PI QA criterion accepts all the adapted plans but rejects all the replanned plans.

60 APPLIED LIFE SCIENCES↗

Analysis of seismicity at observed at station BCE using subspace detectors

A dynamic correlation processor (DCP) was used to process 90 days of 3-component seismic data recorded by station BCE. Two methods of detector creation were compared. The first attempted to span the signal space with a small number of subspace detectors having minimal projections on one another, and the second used a much larger number of detectors with substantial inter-template projections. After two passes over the data the results were compared, and the second approach was found to have produced more than 3 times the number of detections. For events in common, the average correlation statistic for the second approach was 0.77 compared to a statistic of 0.65 for the first approach. Also, analysis of the detection statistics as a function of SNR showed a strong functional relationship between SNR and correlation statistic for the second approach not found in the first approach. I interpret this to mean that the intra-group variability of signals produced by the second method is due primarily to noise rather than variations in source or path. These results show that (in an environment with large numbers of repeaters) if precise classification is a goal, it is better to operate a DCP with many correlators with substantial inter-template projections and that fully span the signal space. The performance of the DCP was also measured using a small set of “ground truth” picks for BCE from the Chip Brogan catalog. The catalog spanned less than three days out of the 90 days of the experiment and is also incomplete, but the comparison identified 12 signals missed by the DCP because of low SNR. Combining detections by the DCP and picks from the Brogan catalog, identifies 76 unique signals. Of these, the DCP detected 64 (84%) and the Catalog contained between 48/76 (63%) and 48/62 (77%). Analysis of time-of-day and day-of-week statistics was not useful in identifying the signal sources. However, magnitude recurrence statistics were consistent with mining induced seismicity (a preponderance of small sources). Failure of the temporal discriminants may indicate that the events being detected are not coupled in the same way to the mining activity, e.g. secondary failures. Correlation data from explosions at the Nevada test site (NTS) were used to bound the separation of events within groups. Nearly all the NTS correlations with the same passband and time bandwidth product as the detections and having a correlation statistic >= 0.8 are from sources separated by less than 1 km. Even at correlation values of 0.6 nearly all the source separations are less than about 3 km. Because the DCP detectors were formed to span the signal space at a correlation value of 0.9 and because the intra-group variability is most likely due to noise and not source variability, it is likely that the sources associated with each detector are separated by one km or less, and almost certain that the majority are separated by no more than 3 km.

47 OTHER INSTRUMENTATION↗

Combustion Safety Simplified Test Protocol Field Study

"9Combustions safety is an important step in the process of upgrading homes for energy efficiency. There are several approaches used by field practitioners, but researchers have indicated that the test procedures in use are complex to implement and provide too many false positives. Field failures often mean that the house is not upgraded until after remediation or not at all, if not include in the program. In this report the PARR and NorthernSTAR DOE Building America Teams provide a simplified test procedure that is easier to implement and should produce fewer false positives. A survey of state weatherization agencies on combustion safety issues, details of a field data collection instrumentation package, summary of data collected over seven months, data analysis and results are included. The project provides several key results. State weatherization agencies do not generally track combustion safety failures, the data from those that do suggest that there is little actual evidence that combustion safety failures due to spillage from non-dryer exhaust are common and that only a very small number of homes are subject to the failures. The project team collected field data on 11 houses in 2015. Of these homes, two houses that demonstrated prolonged and excessive spillage were also the only two with venting systems out of compliance with the National Fuel Gas Code. The remaining homes experienced spillage that only occasionally extended beyond the first minute of operation. Combustion zone depressurization, outdoor temperature, and operation of individual fans all provide statistically significant predictors of spillage.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Building America Case Study: Combustion Safety Simplified Test Protocol, Chicago Illinois, and Minneapolis, Minnesota

"9Combustion safety is an important step in the process of upgrading homes for energy efficiency. There are several approaches used by field practitioners, but researchers have indicated that the test procedures in use are complex to implement and provide too many false positives. Field failures often mean that the house is not upgraded until after remediation or not at all, if not include in the program. In this report the PARR and NorthernSTAR DOE Building America Teams provide a simplified test procedure that is easier to implement and should produce fewer false positives. A survey of state weatherization agencies on combustion safety issues, details of a field data collection instrumentation package, summary of data collected over seven months, data analysis and results are included. The project provides several key results. State weatherization agencies do not generally track combustion safety failures, the data from those that do suggest that there is little actual evidence that combustion safety failures due to spillage from non-dryer exhaust are common and that only a very small number of homes are subject to the failures. The project team collected field data on 11 houses in 2015. Of these homes, two houses that demonstrated prolonged and excessive spillage were also the only two with venting systems out of compliance with the National Fuel Gas Code. The remaining homes experienced spillage that only occasionally extended beyond the first minute of operation. Combustion zone depressurization, outdoor temperature, and operation of individual fans all provide statistically significant predictors of spillage.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Testing the Delayed Gamma Capability in MCNP6

The mission of the Domestic Nuclear Detection Office is to quickly and reliably detect unauthorized attempts to import or transport special nuclear material for use against the United States. Developing detection equipment to meet this objective requires accurate simulation of both the detectable signature and detection mechanism. A delayed particle capability was initially added to MCNPX 2.6.A in 2005 to sample the radioactive fission product parents and emit decay particles resulting from the decay chain. To meet the objectives of detection scenario modeling, the capability was designed to sample a particular time for emitting particular multiplicity of a particular energy. Because the sampling process of selecting both time and energy is interdependent, to linearize the time and emission sampling, atom densities are computed at several discrete time steps, and the time-integrated production is computed by multiplying the atom density by the decay constant and time step size to produce a cumulative distribution function for sampling the emission time, energy, and multiplicity. The delayed particle capability was initially given a time-bin structure to help reasonably reproduce, from a qualitative sense, a fission benchmark by Beddingfield, which examined the delayed gamma emission. This original benchmark was only qualitative and did not contain the magnitudes of the actual measured data but did contain relative graphical representation of the spectra. A better benchmark with measured data was later provided by Hunt, Mozin, Reedy, Selpel, and Tobin at the Idaho Accelerator Center; however, because of the complexity of the benchmark setup, sizable systematic errors were expected in the modeling, and initial results compared to MCNPX 2.7.0 showed errors outside of statistical fluctuation. Presented in this paper is a more simplified approach to benchmarking, utilizing closed form analytic solutions to the granddaughter equations for particular sets of decay systems. We examine five different decay chains (two-stage decay to stable) and show the predictability of the MCNP6 delayed gamma feature. Results do show that while the default delayed gamma calculations available in the MCNP6 1.0 release can give accurate results for some isotopes (e.g., 137 Ba), the percent differences between the closed form analytic solutions and the MCNP6 calculations were often >40% ( 28 Mg, 28 Al, 42 K, 47 Ca, 47 Sc, 60 Co). With the MCNP6 1.1 Beta release, the tenth entry on the DBCN card allows improved calculation within <5% as compared to the closed form analytic solutions for immediate parent emissions and transient equilibrium systems. While the tenth entry on the DBCN card for MCNP6 1.1 gives much better results for transient equilibrium systems and parent emissions in general, it does little to improve daughter emissions of secular equilibrium systems. Finally, hypotheses were presented as to why daughter emissions of secular equilibrium systems might be mispredicted in some cases and not in others.

42 ENGINEERING↗

Testing Novel CR-39 Detector Deployment System for Identification of Subsurface Fractures, Soda Springs, ID

The Environmental Protection Agency (EPA) has teamed with Battelle Energy Alliance, LLC (BEA) at Idaho National Laboratory (INL) to facilitate further testing of geologic-fracture-identification methodology at a field site near the Monsanto Superfund Site located in Soda Springs, Idaho. INL has the necessary testing and technological expertise to perform this work. Battelle Memorial Institute (BMI) has engaged INL to perform this work through a Work for Others (WFO) Agreement. This study continues a multi-year collaborative effort between INL and EPA to test the efficacy of using field deployed Cr-39 radon in soil portals. This research enables identification of active fractures capable of transporting contaminants at sites where fractures are suspected pathways into the subsurface. Current state of the art methods for mapping fracture networks are exceedingly expensive and notoriously inaccurate. The proposed WFO will evaluate the applicability of using cheap, readily available, passive radon detectors to identify conductive geologic structures (i.e. fractures, and fracture networks) in the subsurface that control the transport of contaminants at fracture-dominated sites. The proposed WFO utilizes proven off-the-shelf technology in the form of CR-39 radon detectors, which have been widely deployed to detect radon levels in homes and businesses. In an existing collaborative EPA/INL study outside of this workscope, CR-39 detectors are being utilized to determine the location of active transport fractures in a fractured granitic upland adjacent to a landfill site at the Fort Devens, MA that EPA-designated as National Priorities List (NPL) site. The innovative concept of using an easily deployed port that allows the CR-39 to measure the Rn-222 in the soil or alluvium above the fractured rock, while restricting atmospheric Rn-222 and soil sourced Ra from contaminating the detector is unique to INL and EPA approach previously developed. By deploying a series of these inexpensive detector-casing combinations statistical samples of the Rn-222 flux can be measured, elucidating the most communicative fractures (i.e. fractures that are actively transporting water and gasses). The Rn-222 measurements can then be used as an input to create a more accurate conceptual model to be used for transport modeling and related cleanup activities. If the team’s approach is demonstrated to be applicable to a wide variety of rock types and soil conditions it might potentially offer significant cost saving without a reduction in data quality at Monsanto Superfund and other sites underlain by fracture-dominated bedrock.

58 GEOSCIENCES↗

Investigations of Beam Dynamics Issues at Current and Future Hadron Accelerators (Final Report)

There is a synergy between the fields of Beam Dynamics (BD) in modern particle accelerators and Applied Mathematics (AMa). We have formulated significant problems in BD and have developed and applied tools within the contexts of dynamical systems, topological methods, numerical analysis and scientific computing, probability and stochastic processes, and mathematical statistics. We summarize the three main areas of our AMa work since 2011. First, we continued our study of Vlasov-Maxwell systems. Previously, we developed a state of the art algorithm and code (VM3@A) to calculate coherent synchrotron radiation in single pass systems. In this cycle we carefully analyzed the major expense, namely the integral-over-history (IOH), and developed two approaches to speed up integration. The first strategy uses a representation of the Bessel function J0 in terms of exponentials. The second relies on “local sequences” developed recently for radiation boundary conditions, which are used to reduce computational domains. Although motivated by practicality, both strategies involve interesting and rather deep analysis and approximation theory. As an alternative to VM3@A, we are integrating Maxwell’s equations by a time-stepping method, bypass- ing the IOH, using a Discontinuous Galerkin (DG) method. DG is a generalization of Finite Element and Finite Volume methods. It is spectrally convergent, unlike the commonly used Finite Difference methods, and can handle complicated vacuum chamber geometries. We have applied this in several contexts and have obtained very nice results including an explanation of an experiment at the Canadian Light Source, where the geometry is quite complex. Second, we continued our study of spin dynamics in storage rings. There is much current and proposed activity where spin polarized beams are being used in testing the Standard Model and its modifications. Our work has focused on invariant spin fields (ISFs) and amplitude dependent spin tunes (ADSTs), which are essential for estimating beam polarization. Several algorithms have been developed since the 1980s for computing the ISF, among them the Heinemann- Hoffstaetter method of stroboscopic averaging (SA) which is implemented in the code SPRINT. SA, which computes the ISF by using spin tracking data, can find the ISF to computer precision if it exists and thus can give evidence for existence of the ISF. Central to our work is resolving the ISF conjecture, which says that, off orbital resonance, an ISF exists. Thus Heinemann developed, in his 2010 PhD thesis, a new framework which unifies and generalizes the notions of ISF and ADST by using bundle theory. This lead to a long paper which was a major collaborative effort during the recent cycle. In a nutshell, our bundle approach elegantly unifies the dynamics of spin-1/2 and spin-1 particles, e.g., protons and deuterons. In fact it is well known that these two kinds of dynamics are driven by the same spin transfer matrix and in our approach one sees the deeper reason for this: the spin transfer matrix carries the natural dynamics of a principal bundle whereas the difference between the spin-1/2 and spin-1 dynamics lies in their different geometrical situation, i.e., different underlying associated bundles. Thus one arrives at new results for polarized beams, among them the Invariant Reduction Theorem (IRT) and the Cross Section Theorem (CST). The IRT gives a necessary and sufficient condition for the ISF to exist. The SA technique revealed, 20 years ago, that each ISF can be viewed as a complex agglomerate of spin tracking data. The bundle approach goes one step further by using the IRT and the CST to glue spin tracking data into agglomerates which are candidates for ISFs. We gain insight because the “good” agglomerates, in the presence of an ISF, are very different from the “bad” ones. Finally we mention that the bundle approach has analogies to the approach used in geometrical Yang-Mills theory. Third, we studied X-Ray Free Electron Lasers (FELs), which are electron accelerators producing coherent undulator radiation over a wide range of frequencies from microwaves to x-rays. The photon beams produced in FEL undulators are used to study material samples in biology, material science etc. We developed a mathematical analysis, based on the 6D Lorentz system, of energetic electrons moving through a planar undulator excited by a Maxwell traveling wave field of wavelength λ. Our Method of Averaging perturbation analysis yields non-resonant and near-to-resonant normal form approximations as a function of λ, which we present in two averaging theorems. We prove the theorems in detail, error bounds and giving a tutorial on mathematically rigorous perturbation theory in a context where proofs are easily understood. To our knowledge the planar problem has not been analyzed with the generality here nor has the standard FEL pendulum system, which appears on resonance, been derived with error bounds. In addition to the domains of validity of the normal forms we obtain new insights that require further study, including a more general low gain theory. With a firm foundation in the non-collective case above we are studying the 3D collective case from start up from noise to high gain and saturation. We have formulated the noise start up as a problem of going from the microscopic Klimontovich-Maxwell to the macroscopic Vlasov-Maxwell with a Vlasov correction term. In the 1D setting, we seek an alternative to the phenomenological Vlasov approach which models shot noise by a perturbation on an initial “smooth” density. The 1D wave equation with a Klimontovich source is often the starting point for the 1D FEL high gain theory. We have a new representation of solutions which may lead to new insights.

43 PARTICLE ACCELERATORS↗

An Alternative Flight Software Trigger Paradigm: Applying Multivariate Logistic Regression to Sense Trigger Conditions using Inaccurate or Scarce Information

In late 2014, NASA will fly the Orion capsule on a Delta IV-Heavy rocket for the Exploration Flight Test-1 (EFT-1) mission. For EFT-1, the Orion capsule will be flying with a new GPS receiver and new navigation software. Given the experimental nature of the flight, the flight software must be robust to the loss of GPS measurements. Once the high-speed entry is complete, the drogue parachutes must be deployed within the proper conditions to stabilize the vehicle prior to deploying the main parachutes. When GPS is available in nominal operations, the vehicle will deploy the drogue parachutes based on an altitude trigger. However, when GPS is unavailable, the navigated altitude errors become excessively large, driving the need for a backup barometric altimeter. In order to increase overall robustness, the vehicle also has an alternate method of triggering the drogue parachute deployment based on planet-relative velocity if both the GPS and the barometric altimeter fail. However, this velocity-based trigger results in large altitude errors relative to the targeted altitude. Motivated by this challenge, this paper demonstrates how logistic regression may be employed to automatically generate robust triggers based on statistical analysis. Logistic regression is used as a ground processor pre-flight to develop a classifier. The classifier would then be implemented in flight software and executed in real-time. This technique offers excellent performance even in the face of highly inaccurate measurements. Although the logistic regression-based trigger approach will not be implemented within EFT-1 flight software, the methodology can be carried forward for future missions and vehicles.

Smith, Kelly M.↗

sOPTICS: a modified density-based algorithm for identifying galaxy groups/clusters and brightest cluster galaxies

A direct approach to studying the galaxy–halo connection is to analyse groups and clusters of galaxies that trace the underlying dark matter haloes, emphasizing the importance of identifying galaxy clusters and their associated brightest cluster galaxies (BCGs). In this work, we test and propose a robust density-based clustering algorithm that outperforms the traditional Friends-of-Friends (FoF) algorithm in the currently available galaxy group/cluster catalogues. Our new approach is a modified version of the Ordering Points To Identify the Clustering Structure (OPTICS) algorithm, which accounts for line-of-sight positional uncertainties due to redshift space distortions by incorporating a scaling factor, and is thereby referred to as sOPTICS. When tested on both a galaxy group catalogue based on semi-analytic galaxy formation simulations and observational data, our algorithm demonstrated robustness to outliers and relative insensitivity to hyperparameter choices. In total, we compared the results of eight clustering algorithms. The proposed density-based clustering method, sOPTICS, outperforms FoF in accurately identifying giant galaxy clusters and their associated BCGs in various environments with higher purity and recovery rate, also successfully recovering 115 BCGs out of 118 reliable BCGs from a large galaxy sample. Furthermore, when applied to an independent observational catalogue without extensive re-tuning, sOPTICS maintains high recovery efficiency, confirming its flexibility and effectiveness for large-scale astronomical surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

TuckerMPI: A Parallel C++/MPI Software Package for Large-scale Data Compression via the Tucker Tensor Decomposition

With this study, our goal is compression of massive-scale grid-structured data, such as the multi-terabyte output of a high-fidelity computational simulation. For such data sets, we have developed a new software package called TuckerMPI, a parallel C++/MPI software package for compressing distributed data. The approach is based on treating the data as a tensor, i.e., a multidimensional array, and computing its truncated Tucker decomposition, a higher-order analogue to the truncated singular value decomposition of a matrix. The result is a low-rank approximation of the original tensor-structured data. Compression efficiency is achieved by detecting latent global structure within the data, which we contrast to most compression methods that are focused on local structure. In this work, we describe TuckerMPI, our implementation of the truncated Tucker decomposition, including details of the data distribution and in-memory layouts, the parallel and serial implementations of the key kernels, and analysis of the storage, communication, and computational costs. We test the software on 4.5 and 6.7 terabyte data sets distributed across 100 s of nodes (1,000 s of MPI processes), achieving compression ratios between 100 and 200,000×, which equates to 99--99.999% compression (depending on the desired accuracy) in substantially less time than it would take to even read the same dataset from a parallel file system. Moreover, we show that our method also allows for reconstruction of partial or down-sampled data on a single node, without a parallel computer so long as the reconstructed portion is small enough to fit on a single machine, e.g., in the instance of reconstructing/visualizing a single down-sampled time step or computing summary statistics. The code is available at https://gitlab.com/tensors/TuckerMPI.

97 MATHEMATICS AND COMPUTING↗