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At least 199 records · Page 11

Investigations of Relative Stability and Distribution of Mo Species in Pore Space of Mo/ZSM-5 Systems

Reduced forms of molybdenum (Mo) carbides anchoring in pore space of zeolites are considered as activated catalysts for the methane dehydroaromatization reaction. However, the atomic structure of the active sites and their stability under reactive conditions are still not clearly understood. Herein, we employ a synergistic theoretical and experimental approach to investigate this research gap. The Raman data shows the existence of the distributed binuclear and mononuclear Mo oxides in the pores that are corroborated by the hydrogen temperature-programmed reduction experiments. The binding free energies of mono- and bi-nuclear Mo carbides in straight and sinusoidal channels and their intersections as a function of temperature and anchoring sites have been determined. The catalysts with Mo coordinated at two anchoring sites are more stable compared to those located at the rings with one Al substitution. The activation energies of the catalysts migration to adjacent rings were estimated as a function of temperature and kinetics parameters of such migrations were determined. The migration is facilitated if there is one anchoring site shared between two rings. This process can contribute to an agglomeration mechanism leading to loss of catalytic activity.

Myshakin, Evgeniy↗

Adaptive Sampling of Large Deviations

We introduce and test an algorithm that adaptively estimates large deviation functions characterizing the fluctuations of additive functionals of Markov processes in the long-time limit. These functions play an important role for predicting the probability and pathways of rare events in stochastic processes, as well as for understanding the physics of nonequilibrium systems driven in steady states by external forces and reservoirs. The algorithm uses methods from risk-sensitive and feedback control to estimate from a single trajectory a new process, called the driven process, known to be efficient for importance sampling. Its advantages compared to other simulation techniques, such as splitting or cloning, are discussed and illustrated with simple equilibrium and nonequilibrium diffusion models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Experimental estimation of the bisulfite isomer quotient as a function of temperature: Implications for sulfur isotope fractionations in aqueous sulfite solutions

Bisulfite (HSO 3 - ) and sulfite (SO 3 2- ) compounds play key roles in numerous geochemical and biochemical processes extending from the atmosphere to the subseafloor biosphere. Despite decades of spectroscopic investigations, the molecular composition of HSO 3 - in solution remains uncertain and, thus, the role of bisulfite in (bio)chemical and isotope fractionation processes is unclear. We report new experimental estimates for the bisulfite isomer quotient (Qi= [(HO)SO 2 - ]/[(HS)O3-]; [] = concentration) as a function of temperature from the interpretation of Raman spectra collected from aqueous NaHSO 3 solutions contained in fused silica capsules. In pure NaHSO 3 solutions (1Na + :1HSO 3 - , stoichiometric) over [NaHSO 3 ] = 0.2–0.4 m (moles/kg H 2 O), the following relationship is obtained: ln(Q i )=[formula omitted]-1.9642(±0.1081),where T = 278–358 K (5–85 °C) (based on 50 determinations; additional significant figures are provided to avoid rounding errors). This relationship suggests that the minor isomer, (HS)O 3 - , may comprise 23–38% (±3%) of the mole fraction of HSO 3 - over 5–85 °C, respectively, which is higher in relative abundance than has generally been understood previously. We additionally provide estimates for Q i in NaHSO 3 solutions containing a total ionic strength of µ = 1.0 m (0.2 m NaHSO 3 + 0.8 m NaCl) and different pH (3.3–4.5), but do not appear to resolve any significant differences in Q i as a function of these additional variables. These new values of Q i are employed to re-assess the bulk sulfur isotope fractionations among bisulfite and other S(IV) compounds as a function of temperature, which appear to be highly dependent on the amount of (HS)O 3 - present. Our new constraints on the bisulfite isomer quotient may allow for a detailed assessment of the molecular composition and isotope mass balance of S(IV) solutions containing HSO 3 - , and may be useful in the further investigation of the mechanisms and isotope fractionations associated with a number of processes that involve bisulfite compounds. Furthermore, these may include the intracellular enzymatic transformations of sulfite and bisulfite compounds that occur as part of dissimilatory sulfate reduction, which is a major and geologically important form of anaerobic respiration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimizing stochastic algorithms for hadron correlation function computations in lattice QCD using a localized distillation basis

Distillation is a quark-smearing method for the construction of a broad class of hadron operators useful in lattice QCD computations and defined via a projection operator into a vector space of smooth gauge-covariant fields. A new orthonormal basis for this space is constructed which builds in locality. This basis is useful for the construction of stochastic methods to estimate the correlation functions computed in Monte Carlo calculations relevant for hadronic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Deep Learning Approaches to Surrogates for Solving the Diffusion Equation for Mechanistic Real-World Simulations

In many mechanistic medical, biological, physical, and engineered spatiotemporal dynamic models the numerical solution of partial differential equations (PDEs), especially for diffusion, fluid flow and mechanical relaxation, can make simulations impractically slow. Biological models of tissues and organs often require the simultaneous calculation of the spatial variation of concentration of dozens of diffusing chemical species. One clinical example where rapid calculation of a diffusing field is of use is the estimation of oxygen gradients in the retina, based on imaging of the retinal vasculature, to guide surgical interventions in diabetic retinopathy. Furthermore, the ability to predict blood perfusion and oxygenation may one day guide clinical interventions in diverse settings, i.e., from stent placement in treating heart disease to BOLD fMRI interpretation in evaluating cognitive function (Xie et al., 2019; Lee et al., 2020). Since the quasi-steady-state solutions required for fast-diffusing chemical species like oxygen are particularly computationally costly, we consider the use of a neural network to provide an approximate solution to the steady-state diffusion equation. Machine learning surrogates, neural networks trained to provide approximate solutions to such complicated numerical problems, can often provide speed-ups of several orders of magnitude compared to direct calculation. Surrogates of PDEs could enable use of larger and more detailed models than are possible with direct calculation and can make including such simulations in real-time or near-real time workflows practical. Creating a surrogate requires running the direct calculation tens of thousands of times to generate training data and then training the neural network, both of which are computationally expensive. Often the practical applications of such models require thousands to millions of replica simulations, for example for parameter identification and uncertainty quantification, each of which gains speed from surrogate use and rapidly recovers the up-front costs of surrogate generation. We use a Convolutional Neural Network to approximate the stationary solution to the diffusion equation in the case of two equal-diameter, circular, constant-value sources located at random positions in a two-dimensional square domain with absorbing boundary conditions. Such a configuration caricatures the chemical concentration field of a fast-diffusing species like oxygen in a tissue with two parallel blood vessels in a cross section perpendicular to the two blood vessels. To improve convergence during training, we apply a training approach that uses roll-back to reject stochastic changes to the network that increase the loss function. The trained neural network approximation is about 1000 times faster than the direct calculation for individual replicas. Because different applications will have different criteria for acceptable approximation accuracy, we discuss a variety of loss functions and accuracy estimators that can help select the best network for a particular application. We briefly discuss some of the issues we encountered with overfitting, mismapping of the field values and the geometrical conditions that lead to large absolute and relative errors in the approximate solution.

60 APPLIED LIFE SCIENCES↗

A nondestructive method to estimate the chlorophyll content of Arabidopsis seedlings

Chlorophyll content decreases in plants under stress conditions, therefore it is used commonly as an indicator of plant health. Arabidopsis thaliana offers a convenient and fast way to test physiological phenotypes of mutations and treatments. But, chlorophyll measurements with conventional solvent extraction are not applicable to Arabidopsis leaves due to their small size, especially when grown on culture dishes. We provide a nondestructive method for chlorophyll measurement whereby the red, green and blue (RGB) values of a color leaf image is used to estimate the chlorophyll content from Arabidopsis leaves. The method accommodates different profiles of digital cameras by incorporating the ColorChecker chart to make the digital negative profiles, to adjust the white balance, and to calibrate the exposure rate differences caused by the environment so that this method is applicable in any environment. We chose an exponential function model to estimate chlorophyll content from the RGB values, and fitted the model parameters with physical measurements of chlorophyll contents. As further proof of utility, this method was used to estimate chlorophyll content of G protein mutants grown on different sugar to nitrogen ratios. Our method is a simple, fast, inexpensive, and nondestructive estimation of chlorophyll content of Arabidopsis seedlings. This method lead to the discovery that G proteins are important in sensing the C/N balance to control chlorophyll content in Arabidopsis.

59 BASIC BIOLOGICAL SCIENCES↗

Estimating physics models and quantifying their uncertainty using optimization with a Bayesian objective function

This paper reports a verification study for a method that fits functions to sets of data from several experiments simultaneously. The method finds a maximum a posteriori probability (MAP) estimate of a function subject to constraints (e. g., convexity in the study), uncertainty about the estimate, and a quantitative characterization of how data from each experiment constrains that uncertainty. While the present work focuses on a model of the Equation Of State (EOS) of gasses produced by detonating a high explosive, the method can be applied to a wide range of physics processes with either parametric or semi-parametric models. As a verification exercise, a reference EOS is used and artificial experimental data sets are created using numerical integration of ordinary differential equations and pseudo-random noise. The method yields an estimate of the EOS that is close to the reference, and identifies how each experiment most constrains the result.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Single spin asymmetry in forward p A collisions from the Pomeron-odderon interference

Working in the hybrid framework of the high energy p A collisions we identify a new contribution to transverse single spin asymmetry (SSA). The phase necessary for the SSA is provided by the Pomeron-odderon interference in the dense nuclear target. The complete formula for the p A → h X polarized cross section also contains the transversity distribution for the polarized projectile as well as the real part of the twist-three fragmentation function. We numerically estimate the asymmetry A N and its nuclear dependence. Based on a model computation we find that A N can be a percent level in the forward and low- P h ⊥ region. For large nuclei we find significant suppression, with A N ∝ A − 7 / 6 parametrically. As a notable feature we find a node of A N as a function of the P h ⊥ around the values of the initial saturation scale that could be used to test this mechanism experimentally. Published by the American Physical Society 2025

Benić, Sanjin↗

Optical functions of crystalline and amorphous TeO2

The optical functions of crystalline paratellurite (α-TeO2) and amorphous TeO2 were determined using several optical techniques: (1) standard spectroscopic two-modulator generalized ellipsometry (2-MGE) of paratellurite (200–850 nm, 6.2–1.46 eV), (2) near-normal-incidence two-modulator generalized ellipsometry microscopy (2-MGEM) of paratellurite (577 nm, 2.15 eV), (3) Mueller matrix transmission of paratellurite (320–798 nm, 3.87–1.55 eV), and (4) polarized transmission of paratellurite (323.6–334.3 nm, 3.83–3.71 eV). The 2-MGE measurements yielded highly accurate values of the dielectric functions and error estimates from 1.46 to 6.2 eV for both paratellurite and amorphous TeO2, whereas the polarization-dependent transmission yielded more accurate values of the absorption coefficient below the band edge of paratellurite. The 2-MGEM measured the diattenuation of paratellurite, which is related to the birefringence. Mueller matrix transmission measurements of paratellurite of a (001) cut crystal as a function of angle of incidence were used to determine both the birefringence and the rotary power as a function of photon energy.

Jellison Jr, Gerald [ORNL]↗

Model-based real-time surface heat flux and temperature estimation for the DIII-D tokamak

A control-oriented model for monitoring of wall power flux densities on the DIII-D tokamak has been successfully implemented and validated experimentally. Future reactors will have to withstand severe steady state high heat flux loads on plasma-facing components (PFCs). Due to the difficulty of directly-measuring local heat fluxes on these components, monitoring and protection of PFCs during the plasma discharge can benefit from simplified physics-based real-time (RT) functional models to estimate and guide heat load control. As a first step into the development, a control-oriented model for monitoring of wall power flux densities and temperatures on DIII-D tokamak has been successfully implemented. The paper discusses the experimental demonstration and comparison of the 2-D model-based wall heat flux algorithm on the DIII-Dinner wall limiter (IWL) against infra-red camera heat flux measurements for limited plasma configurations. The paper also reports on the benchmarking of the field line tracing environment, SMITER, developed at ITER organization on DIII-D tokamak against experimental IR diagnostic data and the derivation of the component shaping weighting factors for the 2-D model-based approach. Here, the extension of the model-based approach for surface temperature estimation on the DIII-D IWL is also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Energy of Plasma Flows Accelerated in a Current Sheet as a Function of the Current Flowing through the Sheet

The energy of directed plasma flows accelerated in a current sheet is studied experimentally as a function of the current flowing through the sheet. It is found that the plasma flow energy rapidly increases with increasing current amplitude, nearly according to a power law with an exponent of 1.8–1.9. Using relations for the neutral current sheet and the concept of plasma acceleration under action of the Ampère forces, the energy of directed plasma flows is estimated as a function of the total current flowing through the sheet. It is shown that, as the current rises, the ion energy grows due to an increase in both the Ampère forces and the width of the current sheet within which plasma is accelerated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The DECADE cosmic shear project II: photometric redshift calibration of the source galaxy sample

We present the photometric redshift characterization and calibration for the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. The redshifts are estimated from a combination of wide-field photometry, deep-field photometry with associated redshift estimates, and a transfer function between the wide field and deep field that is estimated using a source injection catalog. We construct four tomographic bins for the galaxy catalog, and estimate the redshift distribution, $n(z)$, within each one using the Self-organizing Map Photo-Z (SOMPZ) methodology. Our estimates include the contributions from sample variance, zeropoint calibration uncertainties, and redshift biases, as quantified for the deep-field dataset. The total uncertainties on the mean redshifts are $σ_{\langle}$$_z$$_{\rangle} ≈ 0.01$. The SOMPZ estimates are then compared to those from the clustering redshift method, obtained by cross-correlating our source galaxies with galaxies in spectroscopic surveys, and are shown to be consistent with each other.

Anbajagane, D. [Univ. of Chicago, IL (United State↗

Assessment of the Time a Power System Remains in the Power Deficit Zone as a Function of the Scale Factor for Wind-Power Plants

The scale factor for the use of power plants of a certain type refers to the fraction of their use in the overall energy balance of the system. Energy production by wind power plants depends directly on the wind conditions in a particular location and is stochastic in character. Increasing the fraction of these installations in the overall balance of a system also requires an increase in the power reserve capacity. Here the time a power system remains in the power deficit zone is estimated as a function of the fraction of wind power plants in the system structure. Two approaches to the placement of wind power units within a power system are compared– individual components and a system of a set of components. It is concluded that even within a small power system, combining geographically distributed components with favorable and unfavorable wind conditions into a system can have a positive effect on all the components within certain ranges of the scale factor.

17 WIND ENERGY↗

The DESI DR1 peculiar velocity survey: Growth rate measurements from the galaxy power spectrum

The large-scale structure of the Universe and its evolution encapsulate a wealth of cosmological information. A powerful means of unlocking this knowledge lies in measuring the auto-power spectrum and/or the cross-power spectrum of the galaxy density and momentum fields, followed by the estimation of cosmological parameters based on these spectrum measurements. In this study, we generalize the cross-power spectrum model to accommodate scenarios in which the density and momentum fields are derived from distinct galaxy surveys. The growth rate of the large-scale structures of the Universe, commonly represented as fσ 8 , was extracted by jointly fitting the monopole and quadrupole moments of the auto-density power spectrum, the monopole of the auto-momentum power spectrum, and the dipole of the cross-power spectrum. Our estimators, theoretical models, and parameter-fitting framework were tested using mocks, confirming their robustness and accuracy in retrieving the fiducial growth rate from simulation. These techniques were then applied to analyse the power spectrum of the DESI Bright Galaxy Survey and Peculiar Velocity Survey. The fit result of the growth rate is fσ8 = 0.440$^{+0.080}_{−0.096}$ at effective redshift zeff = 0.07. By synthesizing the fitting outcomes from correlation functions, maximum likelihood estimation, and the power spectrum, a consensus value is yielded of fσ 8 (z eff = 0.07) = 0.450$^{+0.055}_{−0.055}$, and correspondingly we obtain γ = 0.580$^{+0.110}_{−0.110}$, Ω m = 0.301$^{+0.011}_{−0.011}$, and σ 8 = 0.834$^{+0.032}_{−0.032}$. The measured fσ8 and γ are consistent with the prediction of the Λ cold dark matter model and general relativity.

79 ASTRONOMY AND ASTROPHYSICS↗

Model-free stabilization via Extremum Seeking using a cost neural estimator

In this paper, a fully model-free architecture for vertical stabilization of thermonuclear plasmas in tokamak experimental reactors is presented. For the first time, an Extremum Seeking control algorithm is combined with neural networks to estimate the Lyapunov function to be minimized, resulting in a fully data-driven control architecture. The performance of different neural networks are compared. Specifically, Multilayer Perceptrons and Extreme Learning Machines are considered. The proposed architecture is tested in simulation to show that it can counteract relevant plasma disturbances, resulting in a significant improvement in terms of the achievable operative space compared to the Extremum Seeking algorithm, which still relies on model-based cost estimator.

42 ENGINEERING↗

Particle Filter Based Inference Testing

The primary intent of PAR-FIT (Particle Filter based Inference Testing) is to provide hard inductive evidence that a machine learning model is capable and proven for an individual test input. By examining training data used to form the underlying model functional correlation, an estimate of the reliability that a model will make the correct prediction can be made. The Sequential Probability Ratio Test is used to derive a qualitative evaluation for reliability based on hypothesis testing. The PAR-FIT framework achieves this by implementing a particle filter and the sequential probability ratio test algorithms on the machine learning model training data to determine relevancy of new individual test samples to the training dataset. The kernel function evaluates the local proximity and density of training data used to derive a prediction outcome. Particles are used to probabilistically determine which training data to evaluate for proximity. For test samples that are within a close proximity to and surrounded by multiple training data points, the evaluated reliability of the prediction is high. For test samples that are anomalies not represented by the training dataset, in low density data clusters, or are far from existing data points, the evaluated reliability is low as insufficient training evidence exists to suggest the model is capable of making the correct prediction. Sequential Probability Ratio Test is further used to determine when a hypothesis on whether a signal can be rejected or accepted for use. The ratio test collects sequence information from the particle filter to test whether the signal is anomalous or normal via hypothesis testing of the underlying distributions.

Chen, Edward [Idaho National Laboratory (INL), Ida↗

Probability Density Function Control for Stochastic Nonlinear Systems using Monte Carlo Simulation

This paper presents a fast implementation framework of output probability density function (PDF) control for a class of stochastic nonlinear systems which are subjected to non-Gaussian noises. The statistical properties of the system outputs can be adjusted by shaping the dynamic output probability density function to track the reference stochastic distribution. However, the dynamic probability density function evolution is very difficult to obtain analytically even if the system model and the stochastic distributions of the noises are known. Motivated by Monte Carlo simulation, the dynamic probability density function can be estimated by sampling data which forms the contribution of this paper. In particular, the sampling points are generated following the stochastic distribution of the noise for each instant. These points go through the system would generate the histogram for system outputs, then the dynamic model can be established based on the dynamic histogram which reflects the randomness and the nonlinear dynamics of the investigated system. Based on the established model, the output probability density function tracking can be achieved and the simulation results and discussions show the effectiveness and benefits of the presented framework.

Zhang, Qichun↗