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At least 829 records · Page 46

Multiple-time-stepping generalized hybrid Monte Carlo methods

Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2–4], molecular dynamics and hybrid Monte Carlo, can be further improved by combining it with multi-time-stepping (MTS) and mollification of slow forces. We demonstrate that the comparatively simple modifications of the method not only lead to better performance of GSHMC itself but also allow for beating the best performed methods, which use the similar force splitting schemes. In addition we show that the same ideas can be successfully applied to the conventional generalized hybrid Monte Carlo method (GHMC). The resulting methods, MTS-GHMC and MTS-GSHMC, provide accurate reproduction of thermodynamic and dynamical properties, exact temperature control during simulation and computational robustness and efficiency. MTS-GHMC uses a generalized momentum update to achieve weak stochastic stabilization to the molecular dynamics (MD) integrator. MTS-GSHMC adds the use of a shadow (modified) Hamiltonian to filter the MD trajectories in the HMC scheme. We introduce a new shadow Hamiltonian formulation adapted to force-splitting methods. The use of such Hamiltonians improves the acceptance rate of trajectories and has a strong impact on the sampling efficiency of the method. Both methods were implemented in the open-source MD package ProtoMol and were tested on a water and a protein systems. Results were compared to those obtained using a Langevin Molly (LM) method [5] on the same systems. The test results demonstrate the superiority of the new methods over LM in terms of stability, accuracy and sampling efficiency. This suggests that putting the MTS approach in the framework of hybrid Monte Carlo and using the natural stochasticity offered by the generalized hybrid Monte Carlo lead to improving stability of MTS and allow for achieving larger step sizes in the simulation of complex systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Total metals & anion concentration data; Slate River floodplain, Crested Butte, CO; May 2020-September 2020

This data package includes processed and undiluted measurements for metal and anion concentrations from pore water (groundwater) samples from the Slate River floodplain of Crested Butte, CO, a focus field site for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? Samples were collected between May and September of 2020. These measurements were all recorded at the Arizona Laboratory for Emerging Contaminants (ALEC) at the University of Arizona located in Tucson, AZ. Groundwater samples were extracted from a network of installed rhizon (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the river floodplain. All water samples were shaded from sun exposure during extraction from the subsurface and preserved at 4C until measured at ALEC.Analysis by ICP-MS:Measurements for total metals were made on the Agilent 7700x ICP-MS (for total metals) – Agilent Technologies, Santa Clara, CA.The analytical QA/QC protocol was adapted from US EPA Method 200.8 for analysis by ICP-MS. Calibration standards were prepared from multi-element stock solution (Sigma-Aldrich Multielement standard solution for ICP, St. Louis, MO) using matrix matched to sample solutions (either 2% HCl or HNO3 from AriStar Plus,grade acids from VWR Scientific). Calibration curves include at least 7 points with correlation coefficients > 0.995. The QC protocol includes a continuing calibration blank (CCB), a continuing calibration verification (CCV) solution and at least one quality control sample (QCS) to be analyzed just after calibration and again after every 12 samples and at the completion of the run. The QCS solutions are from an independent source, such as NIST SRM 1643e - Trace Elements in Water, or QCS solutions from High Purity Standards (Charleston, SC). Acceptable QC responses must be between 90 and 110% of the certified value. An internal standard (Rh) is added via on-line addition into the sample line using a mixing tee.Analysis by Ion Chromatography (Anions):The protocol follows Method 4110 in Standard Methods for Examination of Water and Wastewater.The instrument used is the Thermo Scientific Dionex ICS-6000 using AS+AG22 column set for anion analysis with isocratic method using sodium carbonate eluent. Detection is by chemical suppression of eluent conductivity. Quality control solutions and mixed analyte standards purchased from Inorganic Ventures, Christiansburg, VA.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗

Adaptive Bayesian Inference for Prediction

Performing rigorous predictive simulation necessitates that all available data be incorporated into the modeling process in order to accurately quantify uncertainties in predictions of the model. Statistical Bayesian inference is the most commonly used approach for incorporating data into uncertainty estimates. Statistical Bayesian inference uses data and an assumed error model to inform posterior distributions of model input variables and model discrepancies. An explicit characterization of the posterior distribution is not formed, but rather methods such as Markov chain Monte-Carlo (MCMC) are used to draw samples from the posterior. These samples are then used to evaluate statistics, such as integrals, of predicted quantities of interest (QoI). Recently the authors have developed an alternative reformulation of Bayesian inference based upon a measure-theoretic inversion technique. Unlike traditional statistical Bayesian inference, this reformulation allows us to directly interrogate the posterior distribution and, consequently, to generate samples from the posterior without MCMC. In this work we use forward propagation uncertainty quantification techniques to reduce the cost of approximating the posterior distribution. Specifically we investigate goal-oriented adaptive sparse grid approximation methods. These adaptive methods concentrate high-fidelity model evaluations in regions of the parameter space that both significantly contribute to the uncertainty in specified QoI and are informed by the available data. Numerical results are presented to compare our approach with the standard statistical Bayesian approach and to demonstrate the effectiveness of the goal-oriented adaptivity.

97 MATHEMATICS AND COMPUTING↗

High-Resolution Imaging of Cellulose Organization in Cell Walls by Field Emission Scanning Electron Microscopy

Field emission scanning electron microscopy (FESEM) is a powerful tool for analyzing surface structures of biological and nonbiological samples. However, when it is used to study fine structures of nanometer-sized microfibrils of epidermal cell walls, one often encounters tremendous challenges to acquire clear and undistorted images because of two major issues: (1) Preparation of samples suitable for high resolution imaging; due to the delicateness of some plant materials, such as onion epidermal cell walls, many things can happen during sample processing, which subsequently result in damaged samples or introduce artifacts. (2) Difficulties to acquire clear images of samples which are electron-beam sensitive and prone to charging artifacts at magnifications over 100,000×. In this chapter we described detailed procedures for sample preparation and conditions for high-resolution FESEM imaging of onion epidermal cell walls. Lastly, the methods can be readily adapted for other wall materials.

59 BASIC BIOLOGICAL SCIENCES↗

A parallel evolutionary multiple-try metropolis Markov chain Monte Carlo algorithm for sampling spatial partitions

We develop an Evolutionary Markov Chain Monte Carlo (EMCMC) algorithm for sampling spatial partitions that lie within a large, complex, and constrained spatial state space. Our algorithm combines the advantages of evolutionary algorithms (EAs) as optimization heuristics for state space traversal and the theoretical convergence properties of Markov Chain Monte Carlo algorithms for sampling from unknown distributions. Local optimality information that is identified via a directed search by our optimization heuristic is used to adaptively update a Markov chain in a promising direction within the framework of a Multiple-Try Metropolis Markov Chain model that incorporates a generalized Metropolis-Hastings ratio. We further expand the reach of our EMCMC algorithm by harnessing the computational power afforded by massively parallel computing architecture through the integration of a parallel EA framework that guides Markov chains running in parallel.

97 MATHEMATICS AND COMPUTING↗

3x3 array module of 8×8×32 mm 3 position-sensitive virtual frisch-grid CdZnTe detectors for imaging and spectroscopy of cosmic gamma-rays

Here, we evaluated the performance of the 3x3 array of 32-mm long position-sensitive virtual Frisch-grid (VFG) CdZnTe (CZT) detectors read out by the IDEAS GDS-100 data acquisition system. The array is a mechanically solid module designed for integration into a large effective area gamma-ray telescope proposed for imaging and spectroscopy of cosmic gamma-rays. The array employs the bar-shaped 8x8x32 mm 3 CZT crystals which recently became available from Redlen Technologies, Inc. and Kromek-eV Group PLC at affordable costs. The waveform sampling IDE3421 application-specific integrated circuit (ASIC), developed by the University of Michigan and IDEAS for CZT pixel detectors, was adapted to capture the signals from the array's VFG detectors. We showed good spectral performance of the Redlen detectors with an energy resolution of <1% FWHM at 662 keV and slightly poorer performance of the Kromek-eV detectors with a resolution of <2% measured at a reduced temperature of 13 °C. By testing the same detectors as single devices using hybrid charge-sensitive preamplifiers, we demonstrated improved energy resolutions at a normal temperature of ~25°C: <1% and 1.3-1.7%, respectively. However, the Kromek-eV detectors did not perform as well as the Redlen ones. We explained this by the space charge formation (polarization) decreasing the electric field and the electron drift times. The polarization was likely caused by the high injections of holes from the anode contacts. The absence of polarization in Redlen detectors suggested that the quality of the contacts might have played a role in this case.

47 OTHER INSTRUMENTATION↗

Cybersecurity Enhancement in Digital Substations: Hidden Markov Model-Based Smart Cyber Switching and Threat Response

The rising incidence of cyber-attacks on critical infrastructure and power grids poses significant threats to the stability and reliability of electrical substations, with potentially devastating consequences such as extended blackouts. This paper introduces an advanced cybersecurity framework aimed at safeguarding IEC 61850-based substations through the integration of software-defined networking (SDN) and digital twin (DT) technologies. The proposed DT-based framework employs smart cyber switching (SCS) for proactive threat mitigation and concurrent intelligent electronic device (CIED) for swift system restoration, thereby maintaining continuous operational integrity and robust cybersecurity defenses. Central to this framework is the adaptive port controller (APC), which enables dynamic port management to adapt to evolving threats, and an intrusion detection system (IDS) designed to detect and neutralize malicious attacks on IEC 61850-based sampled value (SV) and generic object-oriented substation event (GOOSE) messages within the substation’s communication network. Further, novel predictive intrusion detection and response (PIDR) algorithm is implemented on a digital substation (DS) to predict the best route to be taken by the attacker. The efficacy of these comprehensive cybersecurity frameworks is validated through rigorous simulations and a hardware-in-the-loop (HIL) testbed, showcasing the system’s ability to sustain substation operations amidst cyber-attacks.

Digital substation↗

Experimental development of low-frequency shear modulus and attenuation measurements in mated rock fractures: Shear mechanics due to asperity contact area changes with normal stress

Reservoir core measurements can help guide seismic monitoring of fluid-induced pressure variations in tight fractured reservoirs including those targeted for supercritical CO 2 injection. We present the first seismic-frequency ‘room-dry’ measurements of fracture specific shear stiffness, using artificially fractured standard granite samples with different degrees of mating, a well-mated tensile fracture from a dolomite reservoir core, as well as simple roughened polymethyl methacrylate (PMMA) surfaces. We have adapted a low-frequency (0.01 to 100 Hz) shear modulus and attenuation apparatus to explore the seismic signature of fractures and understand the mechanics of asperity contacts under a range of normal stress conditions. Our instrument is unique in its ability to measure at low normal stresses (0.5 – 20 MPa), simulating 'open' fractures in shallow or high fluid pressure reservoirs. The accuracy of our instrument is demonstrated by calibration and comparison to ultrasonic measurements and low-frequency direct shear measurements of intact samples from the literature. Pressure sensitive film was used to measure real contact area of the fracture surfaces. The fractured shear modulus for the majority of the samples shows an exponential dependence on real contact area. A simple numerical model, with one bonded circular asperity, predicts this behavior and matches the data for the simple PMMA surfaces. The rock surfaces reach their intact moduli at lower contact area than the model predicts, likely due to more complex geometry. Lastly, we apply our results to a Linear-Slip Interface Model to estimate reflection coefficients and calculate shear wave time delays due to the lower wave velocities through the fractured zone. We find that cross-well surveys could detect even well-mated hard rock fractures assuming the availability of high repeatability acquisition systems.

58 GEOSCIENCES↗

Task 6 - Subtask 1: PNNL Visit by JAEA Researchers to Evaluate the Feasibility of the FLESCOT Code for the Future JAEA Use for the Fukushima Surface Water Environmental Assessment

Four Japan Atomic Energy Agency (JAEA) researchers visited Pacific Northwest National Laboratory (PNNL) for seven working days and have evaluated the suitability and adaptability of FLESCOT to a JAEA’s supercomputer system to effectively simulate cesium behavior in dam reservoirs, river mouths, and coastal areas in Fukushima contaminated by the Fukushima Daiichi nuclear accident. PNNL showed the following to JAEA visitors during the seven-working day period: FLESCOT source code; User’s manual; FLESCOT description – Program structure – Algorism – Solver – Boundary condition handling – Data definition – Input and output methods – How to run. During the visit, JAEA had access to FLESCOT to run with an input data set to evaluate the capacity and feasibility of adapting it to a JAEA super computer with massive parallel processors. As a part of this evaluation, PNNL ran FLESCOT for sample cases of the contaminant migration simulation to further describe FLESCOT in action. JAEA and PNNL researchers also evaluated time spent for each subroutine of FLESCOT, and the JAEA researcher implemented some initial parallelization schemes to FLESCOT. Based on this code evaluation, JAEA and PNNL determined that FLESCOT is: applicable to Fukushima lakes/dam reservoirs, river mouth areas, and coastal water; and feasible to implement parallelization for the JAEA supercomputer. In addition, PNNL and JAEA researchers discussed molecular modeling approaches on cesium adsorption mechanisms to enhance the JAEA molecular modeling activities. PNNL and JAEA also discussed specific collaboration of molecular and computational modeling activities.

54 ENVIRONMENTAL SCIENCES↗

Effects of Subhalos on Interpreting Highly Magnified Sources Near Lensing Caustics

Large magnification factors near gravitational lensing caustics of galaxy-cluster lenses allow the study of individual stars or compact stellar associations at cosmological distances. We study how the presence of sub-galactic subhalos, an inevitable consequence of cold dark matter, can alter the property of caustics and hence change the interpretation of highly magnified sources that lie atop them. First, we consider a galaxy-cluster halo populated with subhalos sampled from a realistic subhalo mass function calibrated to N-body simulations. Then, we compare a semianalytical approximation and an adaptive ray-shooting method that we employ to quantify the property of the caustics. As a case study, we investigate Earendel, a z = 6.2 candidate of magnified single- or multiple-star system with a lone lensed image atop the critical curve in the Sunrise Arc. We find that the source size constraint (≲0.3 pc) previously derived from macrolens models should be relaxed by a factor of a few to 10 when subhalos are accounted for, therefore allowing the possibility of a compact star cluster. The subhalos could introduce an astrometric perturbation that is ≲0$^{"}_{.}$5, which does not contradict observation. These conclusions are largely robust to changes in the subhalo population. Subhalos therefore should be seriously accounted for when interpreting the astrophysical nature of similar highly magnified sources uncovered in recent high-z observations.

Caustic curve↗

ALMA Observations of Gas-rich Galaxies in z ∼ 1.6 Galaxy Clusters: Evidence for Higher Gas Fractions in High-density Environments

We present ALMA CO (2–1) detections in 11 gas-rich cluster galaxies at z ∼ 1.6, constituting the largest sample of molecular gas measurements in z > 1.5 clusters to date. The observations span three galaxy clusters, derived from the Spitzer Adaptation of the Red-sequence Cluster Survey. We augment the >5 σ detections of the CO (2–1) fluxes with multi-band photometry, yielding stellar masses and infrared-derived star formation rates, to place some of the first constraints on molecular gas properties in z ∼ 1.6 cluster environments. We measure sizable gas reservoirs of 0.5–2 × 10{sup 11} M {sub ☉} in these objects, with high gas fractions ( f {sub gas}) and long depletion timescales ( τ ), averaging 62% and 1.4 Gyr, respectively. We compare our cluster galaxies to the scaling relations of the coeval field, in the context of how gas fractions and depletion timescales vary with respect to the star-forming main sequence. We find that our cluster galaxies lie systematically off the field scaling relations at z = 1.6 toward enhanced gas fractions, at a level of ∼4 σ , but have consistent depletion timescales. Exploiting CO detections in lower-redshift clusters from the literature, we investigate the evolution of the gas fraction in cluster galaxies, finding it to mimic the strong rise with redshift in the field. We emphasize the utility of detecting abundant gas-rich galaxies in high-redshift clusters, deeming them as crucial laboratories for future statistical studies.

79 ASTRONOMY AND ASTROPHYSICS↗

Study and simulation of spatial video compression for remotely piloted vehicles

Techniques of video compression applicable to remotely piloted vehicles (RPVs) are investigated. One approach is to reduce the frame rate, the other is to reduce the number of bits per sample needed to represent static picture detail by means of digital video compression. Hadamard transforms of 8 x 8 subpictures, with adaptive and nonadaptive quantization of transform coefficients, were investigated for the latter technique. Tapes of typical RPV video, processed by Aeronautronic Ford to simulate four frame rates, were again processed by the Ames real-time video system to obtain a variety of compressions of each of the four frame rates.

Knauer, S.↗

Neuromorphic learning of continuous-valued mappings from noise-corrupted data. Application to real-time adaptive control

The ability of feed-forward neural network architectures to learn continuous valued mappings in the presence of noise was demonstrated in relation to parameter identification and real-time adaptive control applications. An error function was introduced to help optimize parameter values such as number of training iterations, observation time, sampling rate, and scaling of the control signal. The learning performance depended essentially on the degree of embodiment of the control law in the training data set and on the degree of uniformity of the probability distribution function of the data that are presented to the net during sequence. When a control law was corrupted by noise, the fluctuations of the training data biased the probability distribution function of the training data sequence. Only if the noise contamination is minimized and the degree of embodiment of the control law is maximized, can a neural net develop a good representation of the mapping and be used as a neurocontroller. A multilayer net was trained with back-error-propagation to control a cart-pole system for linear and nonlinear control laws in the presence of data processing noise and measurement noise. The neurocontroller exhibited noise-filtering properties and was found to operate more smoothly than the teacher in the presence of measurement noise.

Troudet, Terry↗

Prediction of the Thrust Performance and the Flowfield of Liquid Rocket Engines

In an effort to improve the current solutions in the design and analysis of liquid propulsive engines, a computational fluid dynamics (CFD) model capable of calculating the reacting flows from the combustion chamber, through the nozzle to the external plume, was developed. The Space Shuttle Main Engine (SSME) fired at sea level, was investigated as a sample case. The CFD model, FDNS, is a pressure based, non-staggered grid, viscous/inviscid, ideal gas/real gas, reactive code. An adaptive upwinding differencing scheme is employed for the spatial discretization. The upwind scheme is based on fourth order central differencing with fourth order damping for smooth regions, and second order central differencing with second order damping for shock capturing. It is equipped with a CHMQGM equilibrium chemistry algorithm and a PARASOL finite rate chemistry algorithm using the point implicit method. The computed flow results and performance compared well with those of other standard codes and engine hot fire test data. In addition, the transient nozzle flowfield calculation was also performed to demonstrate the ability of FDNS in capturing the flow separation during the startup process.

Wang, T.-S.↗

Sub-band/transform compression of video sequences

The progress on compression of video sequences is discussed. The overall goal of the research was the development of data compression algorithms for high-definition television (HDTV) sequences, but most of our research is general enough to be applicable to much more general problems. We have concentrated on coding algorithms based on both sub-band and transform approaches. Two very fundamental issues arise in designing a sub-band coder. First, the form of the signal decomposition must be chosen to yield band-pass images with characteristics favorable to efficient coding. A second basic consideration, whether coding is to be done in two or three dimensions, is the form of the coders to be applied to each sub-band. Computational simplicity is of essence. We review the first portion of the year, during which we improved and extended some of the previous grant period's results. The pyramid nonrectangular sub-band coder limited to intra-frame application is discussed. Perhaps the most critical component of the sub-band structure is the design of bandsplitting filters. We apply very simple recursive filters, which operate at alternating levels on rectangularly sampled, and quincunx sampled images. We will also cover the techniques we have studied for the coding of the resulting bandpass signals. We discuss adaptive three-dimensional coding which takes advantage of the detection algorithm developed last year. To this point, all the work on this project has been done without the benefit of motion compensation (MC). Motion compensation is included in many proposed codecs, but adds significant computational burden and hardware expense. We have sought to find a lower-cost alternative featuring a simple adaptation to motion in the form of the codec. In sequences of high spatial detail and zooming or panning, it appears that MC will likely be necessary for the proposed quality and bit rates.

Sauer, Ken↗

SU-E-J-77: Dose Tracking On An MR-Linac for Online QA and Plan Adaptation in Abdominal Organs

Recent developments made MRI-guided radiotherapy feasible. Simultaneously performed imaging during dose delivery reveals the influence of changes in anatomy not yet known at the planning stage. When targeting highly motile abdominal organs, respiratory gating is commonly employed in MRI and investigated in external beam radiotherapy to mitigate malicious motion effects. The purpose of the presented work is to investigate anatomy-adaptive dose reconstruction in the treatment of abdominalorgans using concurrent (duplex) gating of an integrated MRlinac modality.Using navigators, 3D-MR images were sampled during exhale phase, requiring 3s per axial volume (360×260×100mm{sup 3}, waterselective T1w-FFE). Deformation vector fields (DVF) were calculated for all imaging dynamics with respect to initial anatomy, yielding an estimation of anatomy changes over the time of a fraction. A pseudo-CT was generated from the outline of a reference MR image, assuming a water-filled body. Consecutively, a treatment was planned on a fictional kidney lesion and optimized simulating a 6MV linac in a 1.5T magnetic field. After delivery, using the DVF, the pseudo-CT was deformed and dose accumulated for every individual gating interval yielding the true accumulated dose on the dynamic anatomy during beam-on.Dose-volume parameters on the PTV show only moderate changes when incorporating motion, i.e. ΔD{sub 99} (GTV)=0.3Gy with D{sub 99} (GTV)=20Gy constraints. However, local differences in the PTV region showed underdosages as high as 2.7Gy and overdosages up to 1.4Gy as compared to the optimized dose on static anatomy.A dose reconstruction toolchain was successfully implemented and proved its potential in the duplex gated treatment of abdominal organs by means of an MR-linac modality. While primary dose constraints were not violated on the fictional test data, large deviations could be found locally, which are left unaccounted for in conventional treatments. Dose-tracking of both target structures and organs at risk using 3D MRI during treatment enables truly adaptive hypofractionated radiotherapy. This work was funded by the SoRTS consortium, which includes the industry partners Elekta, Philips and Technolution.

60 APPLIED LIFE SCIENCES↗

Understanding the Effects of Spaceflight on Head-trunk Coordination During Walking and Obstacle Avoidance

Prolonged exposure to spaceflight conditions results in a battery of physiological changes, some of which contribute to sensorimotor and neurovestibular deficits. Upon return to Earth, functional performance changes are tested using the Functional Task Test (FTT), which includes an obstacle course to observe post-flight balance and postural stability, specifically during turning. The goal of this study was to quantify changes in movement strategies during turning events by observing the latency between head-and-trunk coordinated movements. It was hypothesized that subjects experiencing neurovestibular adaptations would exhibit head-to-trunk locking ('en bloc' movement) during turning, exhibited by a decrease in latency between head and trunk movement. FTT data samples were collected from 13 ISS astronauts and 26 male 70-day head down tilt bed rest subjects, including bed rest controls (10 BRC) and bed rest exercisers (16 BRE). Samples were analyzed three times pre-exposure, immediately post-exposure (0 or 1 day post) and 2-to-3 times during recovery from the unloading environment. Two 3D inertial measurements units (XSens MTx) were attached to subjects, one on the head and one on the upper back. This study focused primarily on the yaw movements about the subject's center of rotation. Time differences (latency) between head and trunk movement were averaged across a slalom obstacle portion, consisting of three turns (approximately three 60⁰ turns). All participants were grouped as 'decreaser' or 'increaser,' relating to their change in head-to-trunk movement latency between pre- and post- environmental adaptation measures. Space flight unloading (ISS) showed a bimodal response between the 'increaser' and 'decreaser' group, while both bed rest control (BRC) and bed rest exercise (BRE) populations showed increased preference towards a 'decreaser' categorization, displaying greater head-trunk locking. It is clear that changes in movement strategies are adopted during exposure to an unloading environment. These results further the understanding of vestibular-somatosensory convergence and support the use of bed rest as an exclusionary model to better understand sensorimotor changes in space flight.

Madansingh, S.↗