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At least 703 records · Page 39

Time correlations from steady-state expectation values

Recovering properties of correlation functions is typically challenging. On one hand, experimentally, it requires measurements with a temporal resolution finer than the system's dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a control parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to experimentally characterize ultrafast systems, and to theoretically analyze many-body models with dynamics that are analytically or numerically hard.

Górecki, Wojciech [INFN, Pavia]↗

The X-43A Six Degree of Freedom Monte Carlo Analysis

This report provides an overview of the Hyper-X research vehicle Monte Carlo analysis conducted with the six-degree-of-freedom simulation. The methodology and model uncertainties used for the Monte Carlo analysis are presented as permitted. In addition, the process used to select hardware validation test cases from the Monte Carlo data is described. The preflight Monte Carlo analysis indicated that the X-43A control system was robust to the preflight uncertainties and provided the Hyper-X project an important indication that the vehicle would likely be successful in accomplishing the mission objectives. The X-43A inflight performance is compared to the preflight Monte Carlo predictions and shown to exceed the Monte Carlo bounds in several instances. Possible modeling shortfalls are presented that may account for these discrepancies. The flight control laws and guidance algorithms were robust enough as a result of the preflight Monte Carlo analysis that the unexpected in-flight performance did not have undue consequences. Modeling and Monte Carlo analysis lessons learned are presented.

Baumann, Ethan↗

MPCV Exercise Operational Volume Analysis

In order to minimize the loss of bone and muscle mass during spaceflight, the Multi-purpose Crew Vehicle (MPCV) will include an exercise device and enough free space within the cabin for astronauts to use the device effectively. The NASA Digital Astronaut Project (DAP) has been tasked with using computational modeling to aid in determining whether or not the available operational volume is sufficient for in-flight exercise.Motion capture data was acquired using a 12-camera Smart DX system (BTS Bioengineering, Brooklyn, NY), while exercisers performed 9 resistive exercises without volume restrictions in a 1g environment. Data were collected from two male subjects, one being in the 99th percentile of height and the other in the 50th percentile of height, using between 25 and 60 motion capture markers. Motion capture data was also recorded as a third subject, also near the 50th percentile in height, performed aerobic rowing during a parabolic flight. A motion capture system and algorithms developed previously and presented at last years HRP-IWS were utilized to collect and process the data from the parabolic flight [1]. These motions were applied to a scaled version of a biomechanical model within the biomechanical modeling software OpenSim [2], and the volume sweeps of the motions were visually assessed against an imported CAD model of the operational volume. Further numerical analysis was performed using Matlab (Mathworks, Natick, MA) and the OpenSim API. This analysis determined the location of every marker in space over the duration of the exercise motion, and the distance of each marker to the nearest surface of the volume. Containment of the exercise motions within the operational volume was determined on a per-exercise and per-subject basis. The orientation of the exerciser and the angle of the footplate were two important factors upon which containment was dependent. Regions where the exercise motion exceeds the bounds of the operational volume have been identified by determining which markers from the motion capture exceed the operational volume and by how much. A credibility assessment of this analysis was performed in accordance with NASA-STD-7009 prior to delivery to the MPCV program.

mathematical models↗

Application of finite-element-techniques to the interaction of conduction and radiation in an absorbing, scattering and emitting medium

In this paper, the authors demonstrate that a Galerkin finite element method of analysis, utilizing isoparametric elements, offers a viable means of solving continuum thermal radiation problems with conduction in a participating medium. The participating medium was considered to be a gray radiation medium exhibiting isotropic absorption, emission, and scattering characteristics and optical properties that are independent of temperature. The medium was considered to be bounded by infinite parallel opaque, gray surfaces with diffuse emission and reflection characteristics. In solving this problem, a finite element formulation was developed to describe a system in radiative equilibrium. Then the results of this first analysis were linked with a second finite element model which incorporated conduction into the analysis. The results of this study were found to be in good agreement with existing published data. The model offers the following advantageous features: geometric generality, a computational algorithm which is 'convenient' and 'computable', and a functional basis for extension of the radiation model to higher order approximation.

Wu, S. T.↗

The X-43A Six Degree of Freedom Monte Carlo Analysis

This report provides an overview of the Hyper-X research vehicle Monte Carlo analysis conducted with the six-degree-of-freedom simulation. The methodology and model uncertainties used for the Monte Carlo analysis are presented as permitted. In addition, the process used to select hardware validation test cases from the Monte Carlo data is described. The preflight Monte Carlo analysis indicated that the X-43A control system was robust to the preflight uncertainties and provided the Hyper-X project an important indication that the vehicle would likely be successful in accomplishing the mission objectives. The X-43A in-flight performance is compared to the preflight Monte Carlo predictions and shown to exceed the Monte Carlo bounds in several instances. Possible modeling shortfalls are presented that may account for these discrepancies. The flight control laws and guidance algorithms were robust enough as a result of the preflight Monte Carlo analysis that the unexpected in-flight performance did not have undue consequences. Modeling and Monte Carlo analysis lessons learned are presented.

Baumann, Ethan↗

Flight-determined stability analysis of multiple-input-multiple-output control systems

Singular value analysis can give conservative stability margin results. Applying structure to the uncertainty can reduce this conservatism. This paper presents flight-determined stability margins for the X-29A lateral-directional, multiloop control system. These margins are compared with the predicted unscaled singular values and scaled structured singular values. The algorithm was further evaluated with flight data by changing the roll-rate-to-aileron command-feedback gain by +/- 20 percent. Minimum eigenvalues of the return difference matrix which bound the singular values are also presented. Extracting multiloop singular values from flight data and analyzing the feedback gain variations validates this technique as a measure of robustness. This analysis can be used for near-real-time flight monitoring and safety testing.

Burken, John J.↗

Mars: The Terra Arabia Low Epithermal Neutron Flux Anomaly

The High Energy Neutron Spectrometer (HEND) and Neutron Specrometer, part of the Mars Odyssey Gamma Ray Spectrometer suite of instruments, measured anomalously low epithermal neutron flux in two low-latitude areas, Terra Arabia and SW of Olympus Mons (SWOM). The low epithermal neutron flux, an indirect measure of Hydrogen abundance, is indicative of relatively high water content (in this case up to 8 mass percent) in the upper 1-2 m of the surface layer. The epithermal flux within the 60 degree latitude zone does not correlate with bedrock geology or topography but partially correlates (for Arabia) with thermal inertia. According to theoretical estimates for the current geologic epoch, ground ice should not be stable at this depth at these low latitudes so it was concluded that the anomalies are due to the presence of chemically bound water (e.g. clays, hydroxides or hydrosalts). Fast neutron flux, which is indicative of the presence of water at 20-30 cm depth, does not correlate in this latitude zone with the epithermal neutron flux. As a further step of the analysis a geotraverse including study of 152 high resolution MOC images within the Arabia anomaly was done by to find out if the area inside the anomaly differs from the neighboring areas by the presence of fluvial channels and layered deposits (possible links to chemically bound water) or in thickness and apparent texture of the surface layer. No differences were found.

Basilevsky, A. T.↗

Overlapping Schwarz Methods Are Not Anisotropy‐Robust Multigrid Smoothers

We analyze overlapping multiplicative Schwarz methods as smoothers in the geometric multigrid solution of two-dimensional anisotropic diffusion problems. For diffusion equations, it is well known that the smoothing properties of point-wise smoothers, such as Gauss Seidel, rapidly deteriorate as the strength of anisotropy increases. On the other hand, global smoothers based on line smoothing are known to generally provide good smoothing for diffusion problems, independent of the anisotropy strength. Here, a natural question is whether global methods are really necessary to achieve good smoothing in such problems, or whether it can be obtained with locally overlapping block smoothers using sufficiently large blocks and overlap. Through local Fourier analysis and careful numerical experimentation, we show that global methods are indeed necessary to achieve anisotropy-robust smoothing. Specifically, for any fixed block size bounded sufficiently far away from the global domain size, we find that the smoothing properties of overlapping multiplicative Schwarz rapidly deteriorate with increasing anisotropy, irrespective of the amount of overlap between blocks. Moreover, our results indicate that anisotropy-robust smoothing requires blocks of diameter 𝒪⁡(𝜖 −1/2 ) for anisotropy ratio 𝜖 ∈(0,1] .

97 MATHEMATICS AND COMPUTING↗

Maximum likelihood decoding analysis of accumulate-repeat-accumulate codes

In this paper, the performance of the repeat-accumulate codes with (ML) decoding are analyzed and compared to random codes by very tight bounds. Some simple codes are shown that perform very close to Shannon limit with maximum likelihood decoding.

LDPC codes turbo-like codes maximum likelihood dec↗

LOFTID Aeroshell Thermal Response Uncertainty Analysis Utilizing the End-to-End Monte Carlo Approach

A probabilistic thermal margin process has been performed to design the flexible thermal protection system (FTPS) and select entry trajectory constraints given an acceptable risk level for the Low-Earth Orbit Flight Test of and Inflatable Decelerator (LOFTID) project. Uncertainties exist in atmospheric entry aeroheating environments and the predicted thermal response of thermal protection system (TPS) material. Entry vehicle TPS is often over-sized to mitigate uncertainty by combining conservative bounding scenarios together. The probabilistic thermal margin process allows engineers to make informed aeroshell design, flight design, and FTPS performance risk trades while preventing excessive FTPS margin from being applied. This paper describes the uncertainty analysis methodology used to carry out a probabilistic thermal margin process used for LOFTID’s aeroshell and explains how the calculated probability of exceeding flight allowable temperatures is used to design the FTPS and establish nominal flight design constraints. This probabilistic thermal margin process had never been applied to entry, decent, and landing design for a flown entry vehicle and it is one of the LOFTID project’s goals to demonstrate its merits.

Steven Andrew Tobin↗

Characterization of real gas properties for space shuttle main engine fuel turbine and performance calculations

Real thermodynamic and transport properties of hydrogen, steam, the SSME mixture, and air are developed. The SSME mixture properties are needed for the analysis of the space shuttle main engine fuel turbine. The mixture conditions for the gases, except air, are presented graphically over a temperature range from 800 to 1200 K, and a pressure range from 1 to 500 atm. Air properties are given over a temperature range of 320 to 500 K, which are within the bounds of the thermodynamics programs used, in order to provide mixture data which is more easily checked (than H2/H2O). The real gas property variation of the SSME mixture is quantified. Polynomial expressions, needed for future computer analysis, for viscosity, Prandtl number, and thermal conductivity are given for the H2/H2O SSME fuel turbine mixture at a pressure of 305 atm over a range of temperatures from 950 to 1140 K. These conditions are representative of the SSME turbine operation. Performance calculations are presented for the space shuttle main engine (SSME) fuel turbine. The calculations use the air equivalent concept. Progress towards obtaining the capability to evaluate the performance of the SSME fuel turbine, with the H2/H2O mixture, is described.

Harloff, G. J.↗

Uncertainty Models for the Hybrid Parametric Variation Method of Uncertainty Quantification; Analysis

There is some level of uncertainty in every finite element model (FEM), which flows to a level of uncertainty in predicted results. The purpose of uncertainty quantification (UQ) is to provide statistical bounds on prediction accuracy based on model uncertainty. This is distinct from model updating, which attempts to modify models to improve their accuracy. UQ does not improve the accuracy of models, but accepts that the models are inherently inaccurate and attempts to quantify the impact of that inaccuracy on predicted results. Previously, an alternate method for UQ, called the Hybrid Parametric Variation (HPV) method, was applied to Space Launch System (SLS) Hurty/Craig-Bampton (HCB) components to predict system-level statistics for launch vehicle attitude control transfer functions and core stage section loads due to buffet. The HPV method combines a parametric variation of the HCB fixed-interface (FI) modal frequencies with a nonparametric variation (NPV) method that randomly varies the HCB mass and stiffness matrices as Wishart random matrix distributions using random matrix theory (RMT). Alternatively, the most common method for modeling uncertainty in the structural dynamics community is a parametric approach, which varies physical parameters in the model. However, there are several disadvantages associated with the parametric method. Determining a reduced set of parameters that have a significant impact on the system response can be time consuming, and the selected parameter probability distributions are rarely reliably known. Therefore, in practice, the parameters are surrogates for the actual errors, and the link to parameter uncertainty is unknown. Another major drawback is that the uncertainty that can be represented is limited to the form of the nominal FEM. It is the experience of the authors that based on numerous aerospace programs, almost all FEM errors are in form rather than parameter values. This hypothesis is supported by the observation of the authors that it is almost never possible to ‘tune’ a FEM to match modal test results by only modifying model parameters. Model-form uncertainty cannot be directly represented by FEM input parameters nor included in a parametric approach. However, model-form uncertainty can be modeled using RMT, where a probability distribution is developed for the matrix ensemble of interest. The major advantage of the NPV method is that it covers errors in model form. The HPV method anchors uncertainty at the HCB component level to component modal test results by matching the HCB and test modes based on mode descriptions or other methods, and then applying differing levels of frequency variation. The specific variations depend on the confidence to which a component FEM has been validated through modal testing. The NPV method is layered on the frequency variation to match modal test self-orthogonality and cross-orthogonality (XO) results. Once the component uncertainty models are identified, they are assembled, and the uncertainty is propagated to the system level using a Monte Carlo (MC) analysis approach that generates statistics for system-level predictions This provides a UQ method that can be traced to test data, which can be updated as additional data and improved correlated models become available. The purpose of this paper is to collect and present all of the theory for HPV that has been previously published in reports and papers and to present examples of its application. Specifically, component uncertainty models based on the dispersion of corresponding mass and stiffness matrices using proposed test/analysis correlation metrics are investigated. The first example is purely academic so that the true answers are known, and the validity of the HPV method and the corresponding uncertainty models can be determined. The purpose of this paper is to collect and present all of the theory for HPV that has been previously published in reports and papers and to present examples of its application. Specifically, component uncertainty models based on the dispersion of corresponding mass and stiffness matrices using proposed test/analysis correlation metrics are investigated. The first example is purely academic so that the true answers are known, and the validity of the HPV method and the corresponding uncertainty models can be determined. The second example is an application to a component that is design specific to the SLS. Based on this work and other assessments, the HPV method provides another tool to the toolset used for complex system UQ analysis. From experience gathered to date using the HPV method, additional design specific applications must be investigated to provide further confidence in the validity of the HPV method of UQ analysis.

Uncertainty quantification↗

Carbohydrate Deacetylase Unique to Gut Microbe Bacteroides Reveals Atypical Structure

Bacteroides are often the most abundant, commensal species in the gut microbiome of industrialized human populations. One of the most commonly detected species is Bacteroides ovatus. It has been linked to benefits like the suppression of intestinal inflammation but is also correlated with some autoimmune disorders, for example irritable bowel disorder (IBD). Bacterial cell surface carbohydrates, like capsular polysaccharides (CPS), may play a role in modulating these varied host interactions. Recent studies have begun to explore the diversity of CPS loci in Bacteroides; however, there is still much unknown. Here, we present structural and functional characterization of a putative polysaccharide deacetylase from Bacteroides ovatus (BoPDA) encoded in a CPS biosynthetic locus. We solved four high resolution crystal structures (1.36-1.56 Å) of the enzyme bound to divalent cations Co 2+ , Ni 2+ , Cu 2+ , or Zn 2+ and performed carbohydrate binding and deacetylase activity assays. Structural analysis of BoPDA revealed an atypical domain architecture that is unique to this enzyme, with a carbohydrate esterase 4 (CE4) superfamily catalytic domain inserted into a carbohydrate binding module (CBM). Additionally, BoPDA lacks the canonical CE4 His-His-Asp metal binding motif and our structures show it utilizes a noncanonical His-Asp dyad to bind metal ions. BoPDA is the first protein involved in CPS biosynthesis from B. ovatus to be characterized, furthering our understanding of significant biosynthetic processes in this medically relevant gut microbe.

59 BASIC BIOLOGICAL SCIENCES↗

Conservation of Atypical Allostery in C. elegans UDP-Glucose Dehydrogenase

Human UDP-glucose dehydrogenase (hUGDH) oxidizes uridine diphosphate (UDP)-glucose to UDP-glucuronic acid, an essential substrate in the phase II metabolism of drugs. The activity of hUGDH is controlled by an atypical allosteric mechanism in which the feedback inhibitor UDP-xylose competes with the substrate for the active site and triggers a buried allosteric switch to produce an inactive complex (E Ω ). Previous comparisons with a nonallosteric UGDH identified six large-to-small substitutions that produce packing defects in the protein core and provide the conformational flexibility necessary for the allosteric transition. Here, we test the hypothesis that these large-to-small substitutions form a motif that can be used to identify allosteric UGDHs. Caenorhabditis elegans UGDH (cUGDH) conserves this motif with the exception of an Ala-to-Pro substitution in position 109. The crystal structures of unliganded and UDP-xylose bound cUGDH show that the A109P substitution is accommodated by an Asn-to-Ser substitution at position 290. Steady-state analysis and sedimentation velocity studies show that the allosteric transition is conserved in cUGDH. The enzyme also exhibits hysteresis in progress curves and negative cooperativity with respect to NAD+ binding. Both of these phenomena are conserved in the human enzyme, which is strong evidence that these represent fundamental features of atypical allostery in UGDH. A phylogenetic analysis of UGDH shows that the atypical allostery motif is ancient and identifies a potential transition point in the evolution of the UGDH family.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed phase spectroscopy remains a fundamental challenge. We derive a Gaussian theory to predict and analyze condensed phase optical spectra beyond the Condon limit. Our theory introduces novel quantities that encode how nuclear motions modulate the energy gap and transition dipole of electronic transitions in the form of spectral densities. By formulating the theory through a statistical framework of thermal averages and fluctuations, we circumvent the limitations of widely used microscopically harmonic theories, allowing us to tackle systems with generally anharmonic atomistic interactions and non-Condon fluctuations of arbitrary strength. We show how to calculate these spectral densities using first-principles simulations, capturing realistic molecular interactions and incorporating finite-temperature, disorder, and dynamical effects. Our theory accurately predicts the spectra of systems known to exhibit strong non-Condon effects (phenolate in various solvents) and reveals distinct mechanisms for electronic peak splitting: timescale separation of modes that tune non-Condon effects and spectral interference from correlated energy gap and transition dipole fluctuations. We further introduce analysis tools to identify how intramolecular vibrations, solute–solvent interactions, and environmental polarization effects impact dark transitions. Moreover, we prove an upper bound on the strength of cross correlated energy gap and transition dipole fluctuations, thereby elucidating a simple condition that a system must follow for our theory to accurately predict its spectrum.

Chemistry↗

Tight Practical Bounds for Subgraph Densities in Ego-centric Networks

SAND2025-11782O Tight Practical Bounds for Subgraph Densities in Ego-centric Networks is a software tool for calculating the “subgraph spread ratio” for social network analysis. This value is useful in network analysis for determining the amount of exogenous and endogenous pressure on a graph. It can distinguish between networks coming from different sources, e.g. distinguishing a graph of Facebook data versus a graph of Wikipedia data. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Mattes, Connor↗

Quantitative Performance Assessment of Proxy Apps and Parents (ECP Proxy App Project Milestone ADCD-504-9)

This report presents highlights of these efforts. Section 2 describes work that has been done to compare the performance of proxy applications on AMD MI60 vs. Nvidia V100 GPUs. So far only a small set of ECP proxies are running on AMD GPUs, but we will continue to expand this analysis as additional proxies become available. We find that although the MI60 and V100 have nearly the same measured memory bandwidth, memory bound proxy app kernels perform 20-30% worse on the MI60. Further work is needed to refine these comparisons to determine whether the root cause is due to differences in the hardware, software stack, platform specific optimization, or some combination of the three. Section 3 describes our continuing effort to find methods to accurately assess the similarity of proxies and parents. We have recently seen very encouraging results using a cosine similarity metric. This technique uses the angle between two vectors of hardware performance counters to characterize the similarity (or difference) between two applications or proxies. We show not only that several widely used proxies are highly similar to their parents, but also that they differ from non-related codes. We also show that cosine similarity can be used to identify gaps and redundancies in suites and even to gain insight into the effects of architectural differences between platforms. Our work on assessing the Exascale toolchain is ongoing. Our successes with performance measurement tools are evident from the data provided in this report. However, our assessments across the broader tool chain are still too incomplete to provide a meaningful report at this time. We will continue to assess tools and work with vendors and third party developers as issues are identified.

97 MATHEMATICS AND COMPUTING↗

Functional analysis of Pogostemon cablin farnesyl pyrophosphate synthase gene and its binding transcription factor PcWRKY44 in regulating biosynthesis of patchouli alcohol

Farnesyl pyrophosphate synthase (FPPS) plays an important role in the synthesis of plant secondary metabolites, but its function and molecular regulation mechanism remain unclear in Pogostemon cablin . In this study, the full-length cDNA of the FPP synthase gene from P. cablin ( PcFPPS ) was cloned and characterized. The expressions of PcFPPS are different among different tissues (highly in P. cablin flowers). Subcellular localization analysis in protoplasts indicated that PcFPPS was located in the cytoplasm. PcFPPS functionally complemented the lethal FPPS deletion mutation in yeast CC25. Transient overexpression of PcFPPS in P. cablin leaves accelerated terpene biosynthesis, with an ~47% increase in patchouli alcohol. Heterologous overexpression of PcFPPS in tobacco plants was achieved, and it was found that the FPP enzyme activity was significantly up-regulated in transgenic tobacco by ELISA analysis. In addition, more terpenoid metabolites, including stigmasterol, phytol, and neophytadiene were detected compared with control by GC-MS analysis. Furthermore, with dual-LUC assay and yeast one-hybrid screening, we found 220 bp promoter of PcFPPS can be bound by the nuclear-localized transcription factor PcWRKY44. Overexpression of PcWRKY44 in P. cablin upregulated the expression levels of PcFPPS and patchoulol synthase gene ( PcPTS ), and then promote the biosynthesis of patchouli alcohol. Taken together, these results strongly suggest the PcFPPS and its binding transcription factor PcWRKY44 play an essential role in regulating the biosynthesis of patchouli alcohol.

Wang, Xiaobing↗