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At least 595 records · Page 33

Reanalysis of crackle perception data using logistic and logarithmic fits and sound quality metrics

Mathematical models of human auditory perception (sound quality metrics) are explored for the purpose of fitting human subject data from a prior published study. A variety of linearizing transforms and techniques are employed. Ultimately, a model is identified that predicts 98.9% of the variance in average human subject ratings of crackliness of jet noise waveforms.

Swift, Stephen Hales↗

Host-Associated Rhizobial Fitness: Dependence on Nitrogen, Density, Community Complexity, and Legume Genotype

Legume crops establish beneficial associations with rhizobial bacteria that perform biological nitrogen fixation, providing nitrogen to plants without the economic and greenhouse gas emission costs of chemical nitrogen inputs. Here, we examine the influence of three environmental factors that vary in agricultural fields on strain relative fitness in nodules.

Burghardt, Liana T.↗

Determining Roles of Accessory Genes in Denitrification by Mutant Fitness Analyses

Enzymes of the denitrification pathway play an important role in the global nitrogen cycle, including release of nitrous oxide, an ozone-depleting greenhouse gas. In addition, nitric oxide reductase, maturation factors, and proteins associated with nitric oxide detoxification are used by pathogens to combat nitric oxide release by host immune systems. While the core reductases that catalyze the conversion of nitrate to dinitrogen are well understood at a mechanistic level, there are many peripheral proteins required for denitrification whose basic function is unclear. A bar-coded transposon DNA library from Pseudomonas stutzeri strain RCH2 was grown under denitrifying conditions, using nitrate or nitrite as an electron acceptor, and also under molybdenum limitation conditions, with nitrate as the electron acceptor. Analysis of sequencing results from these growths yielded gene fitness data for 3,307 of the 4,265 protein-encoding genes present in strain RCH2. The insights presented here contribute to our understanding of how peripheral proteins contribute to a fully functioning denitrification pathway. We propose a new low-affinity molybdate transporter, OatABC, and show that differential regulation is observed for two MoaA homologs involved in molybdenum cofactor biosynthesis. We also propose that NnrS may function as a membrane-bound NO sensor. Finally, the dominant HemN paralog involved in heme biosynthesis is identified, and a CheR homolog is proposed to function in nitrate chemotaxis. In addition, new insights are provided into nitrite reductase redundancy, nitric oxide reductase maturation, nitrous oxide reductase maturation, and regulation.

59 BASIC BIOLOGICAL SCIENCES↗

Massively Parallel Fitness Profiling Reveals Multiple Novel Enzymes in Pseudomonas putida Lysine Metabolism

Despite intensive study for 50 years, the biochemical and genetic links between lysine metabolism and central metabolism in Pseudomonas putida remain unresolved. To establish these biochemical links, we leveraged r andom b arcode t ra n sposon seq uencing (RB-TnSeq), a genome-wide assay measuring the fitness of thousands of genes in parallel, to identify multiple novel enzymes in both L - and D -lysine metabolism. We first describe three pathway enzymes that catabolize L -2-aminoadipate ( L -2AA) to 2-ketoglutarate (2KG), connecting D -lysine to the TCA cycle. One of these enzymes, P. putida 5260 (PP_5260), contains a DUF1338 domain, representing a family with no previously described biological function. Our work also identified the recently described coenzyme A (CoA)-independent route of L -lysine degradation that results in metabolization to succinate. We expanded on previous findings by demonstrating that glutarate hydroxylase CsiD is promiscuous in its 2-oxoacid selectivity. Proteomics of selected pathway enzymes revealed that expression of catabolic genes is highly sensitive to the presence of particular pathway metabolites, implying intensive local and global regulation. This work demonstrated the utility of RB-TnSeq for discovering novel metabolic pathways in even well-studied bacteria, as well as its utility a powerful tool for validating previous research. IMPORTANCE P. putida lysine metabolism can produce multiple commodity chemicals, conferring great biotechnological value. Despite much research, the connection of lysine catabolism to central metabolism in P. putida remained undefined. Here, we used random barcode transposon sequencing to fill the gaps of lysine metabolism in P. putida We describe a route of 2-oxoadipate (2OA) catabolism, which utilizes DUF1338-containing protein P. putida 5260 (PP_5260) in bacteria. Despite its prevalence in many domains of life, DUF1338-containing proteins have had no known biochemical function. We demonstrate that PP_5260 is a metalloenzyme which catalyzes an unusual route of decarboxylation of 2OA to D -2-hydroxyglutarate ( D -2HG). Our screen also identified a recently described novel glutarate metabolic pathway. We validate previous results and expand the understanding of glutarate hydroxylase CsiD by showing that can it use either 2OA or 2KG as a cosubstrate. Our work demonstrated that biological novelty can be rapidly identified using unbiased experimental genetics and that RB-TnSeq can be used to rapidly validate previous results.

59 BASIC BIOLOGICAL SCIENCES↗

Thermal WIMPs and the scale of new physics: global fits of Dirac dark matter effective field theories

We assess the status of a wide class of WIMP dark matter (DM) models in light of the latest experimental results using the global fitting framework GAMBIT. We perform a global analysis of effective field theory (EFT) operators describing the interactions between a gauge-singlet Dirac fermion and the Standard Model quarks, the gluons and the photon. In this bottom-up approach, we simultaneously vary the coefficients of 14 such operators up to dimension 7, along with the DM mass, the scale of new physics and several nuisance parameters. Our likelihood functions include the latest data from Planck, direct and indirect detection experiments, and the LHC. For DM masses below 100 GeV, we find that it is impossible to satisfy all constraints simultaneously while maintaining EFT validity at LHC energies. For new physics scales around 1 TeV, our results are influenced by several small excesses in the LHC data and depend on the prescription that we adopt to ensure EFT validity. Furthermore, we find large regions of viable parameter space where the EFT is valid and the relic density can be reproduced, implying that WIMPs can still account for the DM of the universe while being consistent with the latest data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fit Fly: A Case Study of Interconnect Innovation through Parallel Simulation

To meet the demand for exascale-level performance from high-performance computing (HPC) interconnects, many system architects are turning to simulation results for accurate and reliable predictions of the performance of prospective technologies. Testing full-scale networks with a variety of benchmarking tools, including synthetic workloads and application traces, can give crucial insight into what ideas are most promising without needing to physically construct a test network. While flexible, however, this approach is extremely compute time intensive. We address this time complexity challenge through the use of large-scale, optimistic parallel simulation that ultimately leads to faster HPC network architecture innovations. In this paper we demonstrate this innovation capability through a real-world network design case study. Specifically, we have simulated and compared four extreme-scale interconnects: Dragonfly, Megafly, Slim Fly, and a new dual-rail-dual-plane variation of the Slim Fly network topology. We present this new variant of Slim Fly, dubbed Fit Fly, to show how interconnect innovation and evaluation-beyond what is possible through analytic methods-can be achieved through parallel simulation. We validate and compare the model with various network designs using the CODES interconnect simulation framework. By running large-scale simulations in a parallel environment, we are able to quickly generate reliable performance results that can help network designers break ground on the next generation of high-performance network designs.

High Performance Computing↗

A Redox-Electrodialysis Model with Zero Fitting Parameters: Insights into Process Limitations, Design, and Material Interventions

Redox-Electrodialysis (r-ED) is an electrochemical desalination cell architecture that has recently received considerable interest, due to its low energy demand relative to electrochemical desalination technologies that rely on electrode-based ion removal. To further improve the energy efficiency of r-ED, we developed a lumped mathematical model with no adjustable parameters to investigate the various sources of overpotential within the cell. Existing models of electrodialysis and r-ED cells either do not accurately incorporate all phenomena contributing to the overpotential or utilize empirical fitting parameters. The model developed here indicates that ohmic overpotentials, especially in the diluate chamber, are the most significant contributors to energy losses. Based on this insight, we hypothesized that adding an ion exchange resin wafer in the diluate compartment would increase the ionic conductivity and decrease the energy demand. Experimental results showed an 18% reduction in specific energy use while achieving the same degree of salt removal (20 mM to 12 mM). Furthermore, the resin wafer enabled complete desalination to potable drinking levels at a current density previously unachievable within practical operating voltage limits (4.93 mA cm -2 ). We also expanded the model to explore differences in r-ED energy use between configurations using multiple cells and a single cell with increased area.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Systematic Review and Meta-Analysis of Tai Chi Training in Cardiorespiratory Fitness of Elderly People

Objectives. The purpose of this study was to investigate the influence of Tai Chi on cardiorespiratory fitness (CRF) in elderly people using meta-analysis. Methods. This study used seven electronic databases and data retrieved from randomized controlled trials (RCTs) investigating the role of Tai Chi on CRF in the elderly. All these 24 RCTs were screened and selected from 7 literature databases. The Stata 11.2 software (StataCorp, USA) was used for the meta-analysis, subgroup analysis, and bias test, while the Cochrane Collaboration’s tool was used for the assessment of the risk of bias (RoB). 4 researchers independently participated in sample selection, data extraction, and RoB assessment. Results. Following the inclusion criteria, 24 eligible studies were included in our analysis. The meta-analysis indicated that Tai Chi practice significantly increased the maximum rate of oxygen consumption (VO2 max) (weighted mean difference (WMD) = 3.76, 95% CI: 1.25 to 6.26, P < 0.1 ), leading to an overall reduction in the heart rate (HR) (WMD = −1.84, 95% CI: −2.04 to −1.63, P ≤ 0.001 ) and an increase in the O2 pulse (WMD = 0.94, 95% CI: 0.60 to 1.28, P ≤ 0.001 ) in individuals who practiced Tai Chi regularly compared with those who did not. The subgroup analysis suggested that overall in those who practiced Tai Chi, males (WMD = 1.48, 95% CI: 0.85 to 2.12, P ≤ 0.001 ) had higher O2 pulse than females (WMD = 0.73, 95% CI: 0.33 to 1.12, P ≤ 0.001 ). The subgroup analysis also showed an increase in the vital capacity (VC) (WMD = 316.05, 95% CI: 239.74 to 392.35, P ≤ 0.001 ) in individuals practicing Tai Chi. When the samples were further stratified by Tai Chi practicing time, the subgroup analysis suggested that individuals practicing Tai Chi over a period of 24 weeks showed no significant difference in VC (WMD = 82.95, 95% CI: -98.34 to 264.23, P = 0.370 ), while those practicing Tai Chi over a period of 48 weeks showed a significant increase (WMD = 416.62, 95% CI: 280.68 to 552.56, P ≤ 0.001 ). Furthermore, the subgroup analysis demonstrated that the increase in VC is significantly correlated with the Tai Chi practicing time (WMD = 344.97, 95% CI: 227.88 to 442.06, P ≤ 0.001 ). Conclusion. Regular Tai Chi practice could improve the CRF in the elderly, as indicated by significant improvement in indicators including VO2max, O2pulse, VC, and HR. However, gender and practice time might influence the overall beneficial outcomes.

Tan, Tianyang↗

Transmitted virus fitness and host T cell responses collectively define divergent infection outcomes in two HIV-1 recipients

Control of virus replication in HIV-1 infection is critical to delaying disease progression. While cellular immune responses are a key determinant of control, relatively little is known about the contribution of the infecting virus to this process. To gain insight into this interplay between virus and host in viral control, we conducted a detailed analysis of two heterosexual HIV-1 subtype A transmission pairs in which female recipients sharing three HLA class I alleles exhibited contrasting clinical outcomes: R880F controlled virus replication while R463F experienced high viral loads and rapid disease progression. Near full-length single genome amplification defined the infecting transmitted/founder (T/F) virus proteome and subsequent sequence evolution over the first year of infection for both acutely infected recipients. T/F virus replicative capacities were compared in vitro , while the development of the earliest cellular immune response was defined using autologous virus sequence-based peptides. The R880F T/F virus replicated significantly slower in vitro than that transmitted to R463F. While neutralizing antibody responses were similar in both subjects, during acute infection R880F mounted a broad T cell response, the most dominant components of which targeted epitopes from which escape was limited. In contrast, the primary HIV-specific T cell response in R463F was focused on just two epitopes, one of which rapidly escaped. This comprehensive study highlights both the importance of the contribution of the lower replication capacity of the transmitted/founder virus and an associated induction of a broad primary HIV-specific T cell response, which was not undermined by rapid epitope escape, to long-term viral control in HIV-1 infection. It underscores the importance of the earliest CD8 T cell response targeting regions of the virus proteome that cannot mutate without a high fitness cost, further emphasizing the need for vaccines that elicit a breadth of T cell responses to conserved viral epitopes.

59 BASIC BIOLOGICAL SCIENCES↗

Leaf gas exchange and fitted parameters, San Lorenzo, Panama, 2020

This data package contains photosynthetic CO2 response curves (ACi curves), light response curves (AQ curves), dark adapted dark respiration, conductance curves, and survey measurements for leaves measured at the San Lorenzo forest canopy crane site, Panama (PA-SLZ) from January to March 2020. Leaves were sampled from both the top of the canopy and multiple heights within the canopy from 10 vertical profiles and included around 50 species. In addition, six core species were also measured, from the top of the canopy. Fitted maximum carboxylation rate (Vcmax), maximum electron transport rate (Jmax), and triose phosphate utilization rate (TPU) were derived from measured data as well as the convexity, light use efficiency, apparent quantum yield, and Rdark. The measurements can also be used to derive the conductance parameters g0 and g1 of stomatal model. All the gas exchange data and metadata are presented in .csv files and complete instrument output are included in .zip folders. Data and metadata meet the ESS-DIVE leaf-level gas exchange reporting format requirements. The protocol details are provided as pdf documents. In addition to gas exchange data described here these samples were also used for measurement of leaf optical properties, carbon and nitrogen content, and leaf mass per unit leaf area (LMA) these data can be cross linked using the unique sample ID and are provided in separate related data packages. Sample information including canopy elevation and leaf area index (LAI) can be found in the related “Leaf and canopy traits” data package.

54 ENVIRONMENTAL SCIENCES↗

BASS: An R Package for Fitting and Performing Sensitivity Analysis of Bayesian Adaptive Spline Surfaces

In this work, we present the R package BASS as a tool for nonparametric regression. The primary focus of the package is fitting fully Bayesian adaptive spline surface (BASS) models and performing global sensitivity analyses of these models. The BASS framework is similar to that of Bayesian multivariate adaptive regression splines (BMARS) from Denison, Mallick, and Smith (1998), but with many added features. The software is built to efficiently handle significant amounts of data with many continuous or categorical predictors and with functional response. Under our Bayesian framework, most priors are automatic but these can be modified by the user to focus on parsimony and the avoidance of overfitting. If directed to do so, the software uses parallel tempering to improve the reversible jump Markov chain Monte Carlo (RJMCMC) methods used to perform inference. We discuss the implementation of these features and present the performance of BASS in a number of analyses of simulated and real data.

97 MATHEMATICS AND COMPUTING↗

Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters

Based on statistical mechanics, a macroscopically homogeneous system, i.e., a single phase in the present context, is composed of many independent configurations that the system embraces. The macroscopical properties of the system are determined by the properties and statistical probabilities of those configurations with respect to external conditions. The volume of a single phase is thus the weighted sum of the volumes of all configurations. Consequently, the derivative of the volume to temperature of a single phase depends on both the derivatives of the volumes of every configuration to temperature and the derivatives of their statistical probabilities to temperature, with the latter introducing nonlinear emergent behaviors. It is shown that the derivative of the volume to the temperature of the single phase can be negative, i.e., negative thermal expansion, due to the symmetry-breaking non-ground-state configurations with smaller volumes than that of the ground-state configuration and the rapid increase of the statistical probabilities of the former, and negative thermal expansion can be predicted without fitting parameters from the zentropy theory that combines quantum mechanics and statistical mechanics with the free energy of each configuration predicted from quantum mechanics and the partition function of each configuration calculated from its free energy.

36 MATERIALS SCIENCE↗

PDF4LHC21: Update on the benchmarking of the CT, MSHT and NNPDF global PDF fits

There have been recent updates to the three global PDF fits (CT, MSHT and NNPDF), all adding large amounts of data from the LHC, and this has resulted in significant changes to the global PDFs. Given the impact that the new PDFs will have on physics comparisons at the LHC, it is crucial to perform a benchmarking among the PDFs, similar in spirit to that which was carried out for PDF4LHC15, widely used for LHC physics. In this article we detail a benchmarking comparison of three global PDF sets - CT18, MSHT20 and NNPDF3.1 - and their similarities and differences that have been observed. The end result of this study will be a new PDF4LHC21 ensemble of combined PDFs suitable for a wide range of LHC applications.

Cridge, Thomas↗

A Critical Examination of Figure of Merit (FOM). Assessing the Goodness-of-Fit in Gamma/X-ray Peak Analysis

In this paper we develop and investigate several criteria for assessing how well a proposed spectral form fits observed spectra. We consider the classical improved figure of merit (FOM) along with several modifications, as well as criteria motivated by Poisson regression from the statistical literature. We also develop a new FOM that is based on the statistical idea of the bootstrap. A spectral simulator has been developed to assess the performance of these different criteria under multiple data configurations.

97 MATHEMATICS AND COMPUTING↗

Accelerated Time-Domain Modeling of Electromagnetic Pulse Excitation of Finite-Length Dissipative Conductors over a Ground Plane via Function Fitting and Recursive Convolution

In this report we overview the fundamental concepts for a pair of techniques which together greatly hasten computational predictions of electromagnetic pulse (EMP) excitation of finite-length dissipative conductors over a ground plane. In a time- domain, transmission line (TL) model implementation, predictions are computationally bottlenecked time-wise, either for late-time predictions (about 100ns-10000ns range) or predictions concerning EMP excitation of long TLs (order of kilometers or more ). This is because the method requires a temporal convolution to account for the losses in the ground. Addressing this to facilitate practical simulation of EMP excitation of TLs, we first apply a technique to extract an (approximate) complex exponential function basis-fit to the ground/Earth's impedance function, followed by incorporating this into a recursion-based convolution acceleration technique. Because the recursion-based method only requires the evaluation of the most recent voltage history data (versus the entire history in a "brute-force" convolution evaluation), we achieve necessary time speed- ups across a variety of TL/Earth geometry/material scenarios. Intentionally Left Blank

36 MATERIALS SCIENCE↗

Application and Certification of Comparative Vacuum Monitoring Sensors for Structural Health Monitoring of 737 Wing Box Fittings

Multi-site fatigue damage, hidden cracks in hard-to-reach locations, disbonded joints, erosion, impact, and corrosion are among the major flaws encountered in today's extensive fleet of aging aircraft and space vehicles. The use of in-situ sensors for real-time health monitoring of aircraft structures are a viable option to overcome inspection impediments stemming from accessibility limitations, complex geometries, and the location and depth of hidden damage. Reliable, structural health monitoring systems can automatically process data, assess structural condition, and signal the need for human intervention. Prevention of unexpected flaw growth and structural failure can be improved if on-board health monitoring systems are used to continuously assess structural integrity. Such systems are able to detect incipient damage before catastrophic failures occurs. Condition-based maintenance practices could be substituted for the current time-based maintenance approach. Other advantages of on-board distributed sensor systems are that they can eliminate costly, and potentially damaging, disassembly, improve sensitivity by producing optimum placement of sensors and decrease maintenance costs by eliminating more time- consuming manual inspections. This report presents a Sandia Labs-aviation industry effort to move SHM into routine use for aircraft maintenance. This program addressed formal SHM technology validation and certification issues so that the full spectrum of concerns, including design, deployment, performance and certification were appropriately considered. The Airworthiness Assurance NDI Validation Center (AANC) at Sandia Labs, in conjunction with Boeing, Delta Air Lines, Structural Monitoring Systems Ltd., Anodyne Electronics Manufacturing Corp. and the Federal Aviation Administration (FAA) carried out a certification program to formally introduce Comparative Vacuum Monitoring (CVM) as a structural health monitoring solution to a specific aircraft wing box application. Validation tasks were designed to address the SHM equipment, the health monitoring task, the resolution required, the sensor interrogation procedures, the conditions under which the monitoring will occur, the potential inspector population, adoption of CVM into an airline maintenance program and the document revisions necessary to allow for routine use of CVM as an alternate means of performing periodic structural inspects. To carry out the validation process, knowledge of aircraft maintenance practices was coupled with an unbiased, independent evaluation. Sandia Labs designed, implemented, and analyzed the results from a focused and statistically-relevant experimental effort to quantify the reliability of the CVM system applied to the Boeing 737 Wing Box fitting application. All factors that affect SHM sensitivity were included in this program: flaw size, shape, orientation and location relative to the sensors, as well as operational and environmental variables. Statistical methods were applied to performance data to derive Probability of Detection (POD) values for CVM sensors in a manner that agrees with current nondestructive inspection (NDI) validation requirements and also is acceptable to both the aviation industry and regulatory bodies. This report presents the use of several different statistical methods, some of them adapted from NDI performance assessments and some proposed to address the unique nature of damage detection via SHM systems, and discusses how they can converge to produce a confident quantification of SHM performance An important element in developing SHM validation processes is a clear understanding of the regulatory measures needed to adopt SHM solutions along with the knowledge of the structural and maintenance characteristics that may impact the operational performance of an SHM system. This report describes the major elements of an SHM validation approach and differentiates the SHM elements from those found in NDI validation. The activities conducted in this program demonstrated the feasibility of routine SHM usage in general and CVM in particular for the application selected. They also helped establish an optimum OEM-airline-regulator process and determined how to safely adopt SHM solutions. This formal SHM validation will allow aircraft manufacturers and airlines to confidently make informed decisions about the proper utilization of CVM technology. It will also streamline the regulatory actions and formal certification measures needed to assure the safe application of SHM solutions.

42 ENGINEERING↗

Quantitative form and fit of N95 filtering facepiece respirators are retained after dry and humid heat treatments for coronavirus deactivation

Re-use of filtering facepiece respirators (FFRs, commonly referred to as N95s) normally meant for single use only is becoming common in healthcare facilities due to shortages caused by the COVID19 pandemic. Here we report that mouse hepatitis virus (MHV) initially seeded on FFR filter material is inactivated (6 log reduction as measured by 50% tissue culture infective dose (TCID50)) after dry heating at 75 °C for 30 minutes. We also find that the quantitative fit of FFRs after heat treatment at this temperature, under dry conditions or at 90% relative humidity, is not affected by single or ten heating cycles. Previous studies have reported that the filtration efficiency of FFR filters is not negatively impacted by these heating conditions. These results suggest that thermal inactivation of coronaviruses is a potentially rapid and widely deployable method to re-use N95 FFRs in emergency situations where reusing FFRs is a necessity and broad-spectrum sterilization is unavailable. However, we also found that a heat source that emits radiation (e.g., an exposed heating element) results in rapid qualitative degradation of the FFR. Finally, we discuss differences in the results reported here and other recent studies investing heat as a means to recycle FFRs and suggest that overall wear time and donning/doffing cycles are important factors that need to be considered.

36 MATERIALS SCIENCE↗

Fit for Purpose? The U.S. Nuclear Posture in 2030 and Beyond (Workshop Summary)

On June 8-10, the Center for Global Security Research (CGSR) at Lawrence Livermore National Laboratory (LLNL) hosted a workshop titled “Fit for Purpose? The U.S. Nuclear Posture in 2030 and Beyond.” This session brought together participants drawn across the policy, military, and technical communities. The workshop aimed to examine the existing modernization plans, the challenges that might obstruct their implementation, and the new deterrence requirements that might emerge in the future, in light of the modernization efforts of Russia and China.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗