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Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the on-the-fly slowing down method for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Among various on-the-fly slowing down methods, the equivalent Dancoff factor cell method was employed. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for the very high temperature reactor (VHTR), high temperature test reactor (HTTR), and Empire benchmark problems with various resonance self-shielding conditions, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also show that the methodology works well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Graph Neural Networks for low-energy event classification & reconstruction in IceCube

IceCube, a cubic-kilometer array of optical sensors built to detect atmospheric and astrophysical neutrinos between 1 GeV and 1 PeV, is deployed 1.45 km to 2.45 km below the surface of the ice sheet at the South Pole. The classification and reconstruction of events from the in-ice detectors play a central role in the analysis of data from IceCube. Reconstructing and classifying events is a challenge due to the irregular detector geometry, inhomogeneous scattering and absorption of light in the ice and, below 100 GeV, the relatively low number of signal photons produced per event. To address this challenge, it is possible to represent IceCube events as point cloud graphs and use a Graph Neural Network (GNN) as the classification and reconstruction method. The GNN is capable of distinguishing neutrino events from cosmic-ray backgrounds, classifying different neutrino event types, and reconstructing the deposited energy, direction and interaction vertex. Based on simulation, we provide a comparison in the 1 GeV–100 GeV energy range to the current state-of-the-art maximum likelihood techniques used in current IceCube analyses, including the effects of known systematic uncertainties. For neutrino event classification, the GNN increases the signal efficiency by 18% at a fixed background rate, compared to current IceCube methods. Alternatively, the GNN offers a reduction of the background (i.e. false positive) rate by over a factor 8 (to below half a percent) at a fixed signal efficiency. For the reconstruction of energy, direction, and interaction vertex, the resolution improves by an average of 13%–20% compared to current maximum likelihood techniques in the energy range of 1 GeV–30 GeV. The GNN, when run on a GPU, is capable of processing IceCube events at a rate nearly double of the median IceCube trigger rate of 2.7 kHz, which opens the possibility of using low energy neutrinos in online searches for transient events.

47 OTHER INSTRUMENTATION↗

Pixelation Effects in Weak Lensing

Weak gravitational lensing can be used to investigate both dark matter and dark energy but requires accurate measurements of the shapes of faint, distant galaxies. Such measurements are hindered by the finite resolution and pixel scale of digital cameras. We investigate the optimum choice of pixel scale for a space-based mission, using the engineering model and survey strategy of the proposed Supernova Acceleration Probe as a baseline. We do this by simulating realistic astronomical images containing a known input shear signal and then attempting to recover the signal using the Rhodes, Refregier, and Groth algorithm. We find that the quality of shear measurement is always improved by smaller pixels. However, in practice, telescopes are usually limited to a finite number of pixels and operational life span, so the total area of a survey increases with pixel size. We therefore fix the survey lifetime and the number of pixels in the focal plane while varying the pixel scale, thereby effectively varying the survey size. In a pure trade-off for image resolution versus survey area, we find that measurements of the matter power spectrum would have minimum statistical error with a pixel scale of 0.09' for a 0.14' FWHM point-spread function (PSF). The pixel scale could be increased to ~0.16' if images dithered by exactly half-pixel offsets were always available. Some of our results do depend on our adopted shape measurement method and should be regarded as an upper limit: future pipelines may require smaller pixels to overcome systematic floors not yet accessible, and, in certain circumstances, measuring the shape of the PSF might be more difficult than those of galaxies. However, the relative trends in our analysis are robust, especially those of the surface density of resolved galaxies. Our approach thus provides a snapshot of potential in available technology, and a practical counterpart to analytic studies of pixelation, which necessarily assume an idealized shape measurement method.

gravitational lensing↗

Sensitivity of depth of maximum and absorption depth of EAS to hadron production mechanism

Comparison of experimental data on depth of extensive air showers (EAS) development maximum in the atmosphere, T sub M and path of absorption, lambda, in the lower atmosphere of EAS with fixed particle number in the energy region eV with the results of calculation show that these parameters are sensitive mainly to the inelastic interaction cross section and scaling violation in the fragmentation and pionization region. The data are explained in a unified manner within the framework of a model in which scaling is violated slightly in the fragmentation region and strongly in the pionization region at primary cosmic rays composition close to the normal one and a permanent increase of inelastic interaction cross section. It is shown that, while interpreting the experimental data, disregard of two methodical points causes a systematic shift in T sub M: (1) shower selection system; and (2) EAS electron lateral distribution when performing the calculations on basis of which the transfer is made from the Cerenkov pulse FWHM to the depth of shower maximum, T sub M.

Antonov, R. A.↗

A Machine Learning Approach to Improve Air Traffic Management Initiatives

Collaborating closely with commercial air carriers and related organizations, the Federal Aviation Administration(FAA) regulates air traffic and ensures the safety and efficiency of air operations. Air traffic controllers make strategic decisions, such as delaying, rerouting, or canceling flights, partly based on guidance provided by the FAA’s Air TrafficControl System Command Center (ATCSCC). The guidance includes, among other things, control measures known asTraffic Management Initiatives (TMIs) designed to enhance safety and improve operational efficiency. TMIs play a crucial role in managing the demand and capacity within the U.S. National Airspace System (NAS). Two major TMIs that are routinely used (primarily to mitigate the adverse effects of bad weather) are Ground Delay Programs (GDPs) andGround Stops (GSs). In a GDP, flights destined for airports facing thunderstorm activity experience delays at their origin airports. This proactive approach minimizes the risk of routing aircraft through hazardous weather conditions and also replaces (fuel burning) airborne delays with ground delays. In a GS, a temporary restriction is imposed on the departure or arrival of aircraft at a specific airport or within a designated airspace. Although other TMIs (e.g., miles-in-trail) are also implemented as part of (air) traffic flow management in the NAS, the focus of this work is on GDPs and GSs. Since TMIs, by design, lead to flight delays or cancellations, it is crucial to put in place the right set of parameters(e.g., scope and duration of the GDP). For example, when the end time of a GDP extends beyond what is necessary, it imposes unnecessary delays on departing flights. This situation could occur as a result of inaccurate prediction of the(required) duration of the GDP based on the weather forecast. On the other hand, if a GDP ends prematurely before the underlying capacity constraints are resolved at the destination airport, it may result in airborne holding. The delicate balance lies in matching the termination of the GDP precisely with the resolution of capacity constraints, avoiding both the imposition of unnecessary ground delays and the need for airborne holding due to premature program termination.Failing to specify the right parameters for TMIs also leads to flight delays, creating a significant obstacle in managing the increasing traffic volumes causing increased work load for the controllers. To address this issue, we propose the integration of Machine Learning (ML) models in the traffic flow management(TFM) pipeline. In current operations, decisions are made by human experts based on extensive training, historical patterns, available traffic and weather data. Since we have an abundance of data from past events that tell us the likely impact of various TMIs, by ingesting historical data, properly trained ML models can offer valuable insights and aid human decision-making. With the FAA increasingly exploring advanced analytics, ML emerges as a focal point for enhancing TFM within the National Airspace System (NAS). As a first step, this study aims to provide traffic controllers with decision-making support for the issuance and adjustment of TMIs. Data analytics and machine learning have been previously employed to address some of the challenges associated with TMIs. Numerous studies have concentrated on various facets of TMI issuance, exploring factors influencing TMI parameters, including arrival rate, airport capacity, and delay prediction. For example, using weather forecasts, several statistical methods were used to produce probabilistic capacity profiles which in conjunction with deterministic models provided insights into the GDP planning process [1–4]. The downside of using deterministic models is that they rely on fixed inputs and predetermined rules, which lack the ability to account for the inherent uncertainty and variability present in real-world scenarios. In a separate series of studies, researchers aimed to predict the occurrences of GDPs and GSs. The majority of these studies utilized various supervised learning methods, including Decision Trees, Naive Bayes, Support VectorMachines, and Random Forests to analyze the influence of weather conditions and arrival demand on TMI incidents[5–8]. However, these studies primarily focused on predicting the incidence of TMIs without explicitly addressing the scope of TMIs, including their duration and their geographical coverage. Furthermore, the emphasis of these studies was largely on GDPs, given their higher frequency and longer duration when compared to GSs. A limited number of studies focused on predicting the parameters of TMIs, specifically addressing their duration and extent. In one such study focusing on optimizing the TMI parameters at San Francisco International Airport (SFO),the authors utilized a probabilistic forecast of fog [9]. They simulated various capacity scenarios based on the (fog)burn-off forecasts, selecting GDP parameters that minimized airborne and overall ground delays. However, this approach exclusively emphasizes stratus (fog) burn-off as the primary determinant of GDP and GS, neglecting other influential factors like severe weather events, runway closures, lower capacity than traffic demand, and other important variables. Given the complexity of predicting the TMI and determining its scope, we seek a more holistic approach. We aim to consider all significant factors that could impact TMIs and their parameters. What sets this research apart is the fusion of all data sources relevant to the issuance and adjustment of TMIs and it represents the first comprehensive attempt to optimize TMIs in this manner. Since this comprehensive solution involves various aspects, we break down the problem into smaller components and input all parameters into a unified model called the “TMI Adjuster”. Figure 1 shows the overall framework and the list of datasets used in each model. The objective of the TMI Adjuster module is to deliver reliable, consistent and expedited recommendations for the progression, adjustment, and termination of TMIs. The ML solution entails developing a pipeline capable of predicting the necessity of a TMI (e.g., GS or GDP) along with its various parameters. For example, in the case of a GS, this includes the scope of the GS either in terms of distance from the destination airport or based on pre-defined airspace sectors. Here, scope refers to those regions and departing airports that are subject to the GS. In this paper, we concentrate on the issuance of GSs in the three major airports in the New York area — LaGuardia(LGA), John F. Kennedy International (JFK), and Newark Liberty International (EWR). We fuse traffic, weather and other relevant aviation data from years 2017 to 2019 to train and validate the ML models. In particular, we use the following datasets: •Terminal Aerodrome Forecast (TAF): meteorological forecasts specific to each airport, issued four times a day, covering predefined time periods. •TMI data: includes all GSs and GDPs along with their respective parameters. •Aviation System Performance Metrics (ASPM): includes traffic related data such as aircraft delays, arrival, and departure rates. •Notices to Airmen (NOTAMs): utilized to extract runway closure data and manage interdependencies between terminals in close proximity. •Flight cancellation data •Airspace Flow Programs (AFP): includes information on flight airborne holdings caused by TMIs. The data preprocessing entails transforming ASPM, TMI, AFP, NOTAMs, and weather data into an hourly format and consolidating all datasets by merging them based on date and time as the primary key. The TMI Adjuster framework comprises two parallel models: one dedicated to GS and a second model focused on GDP. As previously mentioned, our specific focus is on the GS model as a multi-classification problem. In this framework, each data point of the GS model input summarizes ten hours of data. Specifically, the data loader for the GS model generates the input and output of the model as follows: at a given time step, the input includes the actual traffic, weather, and TMI data from the two-hour window before the time step, alongside the weather forecast and scheduled traffic for the next 8 hours starting from the time step. Based on this information, the output of the GS model for each time interval consists of three dimensions. The first dimension represents a binary decision on whether there should be a GS in place for the next hour or not. The second dimension is related to the scope of the GS in the United States, and the third dimension is related to the scope of the GS in Canada (i.e., to determine if the GS impacts airports in Canada).One of the challenges with TMI modeling is the sparsity of TMI events, particularly regarding its scope. To address this challenge in the scope of the GS model output, we implement grouping. The GS scope for the US region is defined based on a list of centers that should be included when the GS is in place. With 20 centers in the US, we utilized historical data to group them into 4 categories. In particular, we summarized our historical data in a graph format where nodes represent centers, and link weights are defined based on the co-occurrence of centers in the scope parameter ofTMIs. By identified strongly connected components in this graph, we were able to partition the centers into four groups. We consider two model structures for the GS Model. Firstly, a hierarchical classification model [10], where the human decision-making for a GS is of hierarchical nature. The decision-maker first decides whether there is a need fora GS, and if the answer is yes, determines the scope. A hierarchical classification model organizes the problem into a class hierarchy, typically a tree or a Directed Acyclic Graph (DAG) structure, and considers the dependency of the decision in the previous step to the next component [10]. Here, we employ the local classifier per level approach, which involves training one multi-class classifier for each level of the class hierarchy. The second structure is the independent structure. In this setting, as the name suggests, we do not consider the dependency of the decisions in the different dimensions of the output of the model. Instead, for each dimension, we train a multi-class classifier independently. Table 1 summarizes GS model statistics for training, validation and testing. The table documents the effect of limiting data to the time steps when there was actually a TMI in place or when a TMI had just terminated. This resulted in a more balanced distribution of the GS class(GS positive class)versus “No GS”(GS negative class), which might help the training process. While JFK and LGA follow very similar distributions, with 40% and 42% GS positive class respectively, EWR has proportionally fewer GS incidents at 28%. Our subsequent phase involves evaluating the performance of both hierarchical structure and independent structure using different state-of-the-art multi-class classifier models such as Random Forest, Decision Trees, K-nearest Neighbors, and Logistic Regression and forecast the duration and scope of the GSs.

Farzan Masrour Shalmani↗

Networked Microgrids Optimization

This project is mainly about the operation optimization of three networked microgrids (MG), including centralized optimization and distributed optimization. The alternating direction method of multipliers (ADMM) algorithm is used for distributed optimization. In the distribution network considered here, there is a Distribution Management system (DMS) as the system coordinator and several networked microgrids. In grid-connected mode, power could be imported or exported at the distribution substation bus according to the utility rate, and the exchanged power at point of common coupling (PCC) of any microgrid has a limitation. In islanded mode, the power imports/exports at the distribution substation are zero. In both grid-connected and islanded mode, the distribution substation is taken as a slack bus with fixed voltage magnitude.

Chen, Yang [Oak Ridge National Laboratory (ORNL), ↗

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↗

Statistics of base polytopes in F-theory

We propose a new statistical ensemble of toric bases for elliptic Calabi-Yaus used in F-theory models, by focusing on only the convex hull of the base, i.e., the base polytope. This physically motivated coarse-graining greatly simplifies the combinatorial complexity of the part of the 4d F-theory landscape with toric bases. We develop a Monte Carlo approach that randomly samples the base polytopes within fixed boxes, with proper statistical weights. We first apply the algorithm to the set of 2d base polytopes, generating an enlarged set of toric 2d bases that include certain types of codimension-two (4,6) points, and we validate our approach against exact numbers. We then explore the set of 3d base polytopes which fit in a set of “maximal” 3d boxes, and estimate the total number of inequivalent 3d base polytopes to be 10 85 –10 90 . We provide statistical data such as the distribution of non-Higgsable gauge groups on these bases. Amusingly, a similar method can also be applied to generate reflexive polytopes in various dimensions. In both the reflexive and base polytope cases, the number of relevant polytopes obeys a Gaussian distribution as a function of the number of vertices, which can be understood in terms of other results on random polytopes in the math literature.

Differential and algebraic geometry↗

A time-dependent ice sheet model - Preliminary results

A numerical model of ice sheet flow is developed, and preliminary results are described. This model includes vertical resolution of temperature, stress, and strain rate which represents a considerable improvement over previous vertically averaged ice sheet models. The model follows the flow of ice along a flow line within an ice sheet drainage basin. Longitudinal stresses and basal sliding are included. Basal sliding is dependent on the base shear stress and a specified distribution of basal water pressure. The numerical methods used to solve the coupled set of stress and velocity equations for the static and time-evolutionary cases are discussed. A steady state profile simulating an ice stream is calculated for a particular set of input parameters, and changes in the profile are examined for different choices of parameters. Preliminary studies of response behavior are completed using a simplified ice sheet geometry with a fixed terminus or grounding line. The results of these studies illustrate ice sheet thinning in response to a lowered sea level or to a reduction in the extent of ice rises (or pinning points) within ice shelves.

Bindschadler, R. A.↗

Photoelectron spectra of early 3 d -transition metal dioxide molecular anions from GW calculations

Photoelectron spectra of early 3 d -transition metal dioxide anions, Sc O 2 - , Ti O 2 - , V O 2 - , Cr O 2 - , and Mn O 2 - , are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory within the GW approximation using one-shot perturbative and eigenvalue self-consistent formalisms. Different levels of theory are compared with each other and with available photoelectron spectra. We show that one-shot GW with a PBE0 starting point ( G 0 W 0 @PBE0) consistently provides very good agreement for all experimentally measured binding energies (within 0.1 eV–0.2 eV or less). We attribute this to the success of PBE0 in mitigating self-interaction error and providing good quasiparticle wave functions, which renders a first-order perturbative GW correction effective. One-shot GW calculations with a Perdew–Burke–Ernzerhof (PBE) starting point do poorly in predicting electron removal energies by underbinding orbitals with typical errors near 1.5 eV. A higher exact exchange amount of 50% in the DFT starting point of one-shot GW does not provide very good agreement with experiment by overbinding orbitals with typical errors near 0.5 eV. While not as accurate as G 0 W 0 @PBE0, the G -only eigenvalue self-consistent GW scheme with W fixed to the PBE level provides a reasonably predictive level of theory (typical errors near 0.3 eV) to describe photoelectron spectra of these 3 d -transition metal dioxide anions. Adding eigenvalue self-consistency also in W , on the other hand, worsens the agreement with experiment overall. Overall, our findings on the performance of various GW methods are discussed in the context of our previous studies on other transition metal oxide molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine learning changes the rules for flux limiters

Learning to integrate non-linear equations from highly resolved direct numerical simulations has seen recent interest for reducing the computational load for fluid simulations. Here, we focus on determining a flux-limiter for shock capturing methods. Focusing on flux limiters provides a specific plug-and-play component for existing numerical methods. Since their introduction, an array of flux limiters has been designed. Using the coarse-grained Burgers' equation, we show that flux-limiters may be rank-ordered in terms of their log-error relative to high-resolution data. We then develop a theory to find an optimal flux-limiter and present flux-limiters that outperform others tested for integrating Burgers' equation on lattices with [Formula: see text], and 2x, 3x, 4x, and 8x coarse-grainings. We train a continuous piecewise linear limiter by minimizing the mean-squared misfit to six-grid point segments of high-resolution data, averaged over all segments. While flux limiters are generally designed to have an output of φ(r) = 1 at a flux ratio of r = 1, our limiters are not bound by this rule and yet produce a smaller error than standard limiters. Here we find that our machine learned limiters have distinctive features that may provide new rules-of-thumb for the development of improved limiters. Additionally, we use our theory to learn flux-limiters that outperform standard limiters across a range of values (as opposed to at a specific fixed value) of coarse-graining, number of discretized bins, and diffusion parameter. This demonstrates the ability to produce flux limiters that should be more broadly useful than standard limiters for general applications.

97 MATHEMATICS AND COMPUTING↗

Sound Sources Identified in High-Speed Jets by Correlating Flow Density Fluctuations With Far-Field Noise

Noise sources in high-speed jets were identified by directly correlating flow density fluctuation (cause) to far-field sound pressure fluctuation (effect). The experimental study was performed in a nozzle facility at the NASA Glenn Research Center in support of NASA s initiative to reduce the noise emitted by commercial airplanes. Previous efforts to use this correlation method have failed because the tools for measuring jet turbulence were intrusive. In the present experiment, a molecular Rayleigh-scattering technique was used that depended on laser light scattering by gas molecules in air. The technique allowed accurate measurement of air density fluctuations from different points in the plume. The study was conducted in shock-free, unheated jets of Mach numbers 0.95, 1.4, and 1.8. The turbulent motion, as evident from density fluctuation spectra was remarkably similar in all three jets, whereas the noise sources were significantly different. The correlation study was conducted by keeping a microphone at a fixed location (at the peak noise emission angle of 30 to the jet axis and 50 nozzle diameters away) while moving the laser probe volume from point to point in the flow. The following figure shows maps of the nondimensional coherence value measured at different Strouhal frequencies ([frequency diameter]/jet speed) in the supersonic Mach 1.8 and subsonic Mach 0.95 jets. The higher the coherence, the stronger the source was.

Panda, Jayanta↗

Laboratory Investigation of the Effect of Venusian Weathering on Mineral Spectra

Introduction: The recent selection of two missions to Venus has renewed the importance of deter-mining weathering reactions between minerals and the Venusian atmosphere, and the spectral signatures of minerals before, during, and after these reactions. The rate at which weathering reactions progress also constrain show long unstable minerals will be present on the surface (e.g., [1]), and enables the use of mineralogy as a constraint on surface age(e.g., [2-3]).In order to gain an understanding of how mineral compositions and spectra change with weathering, we have begun conducting experiments in a 1 atm experimental setup at Wesleyan University. This setup exposes minerals to the temperature and most abundant gases of the Venus atmosphere (CO2, SO2, N2).We conducted initial experiments using biotite, calcite, and montmorillonite in order to test our methodology with minerals that may be relevant to recording the history of water on Venus. Methods: Experiments were conducted in Thermo Fisher Scientific Lindberg/Blue M Mini-Mite horizontal tube furnaces at Wesleyan University. Experiments used natural mineral chips and powders, and were conducted at 1 atmosphere and 460 °C under pre-mixed gases provided by Air Gas(Table 1). The furnaces are set up in a flow through configuration so that solid samples are exposed to a fixed gas composition, and quartz glass process tubes were used in all experiments (1/4” diameter for experiment V4, ½” diameter for all others). These conditions were maintained for the du-rations listed in Table 1, at which point the furnace was turned off with gas flowing until the sample was cool enough to extract under N2and be placed in a desiccator for storage. Run products were carbon coated and examined using a Hitachi SU5000 Field Emission Gun Scanning Electron Microscope (SEM) equipped with an EDAX Octane Pro EDS detector located at Wesley-an University. Visible-Near Infrared Spectroscopy (VNIR) analysis was performed on powdered samples under a nitrogen atmosphere using an ASD Fieldspec Proover the 350-2500 nm range. Powdered mineral samples were milled to a particle size of < 45μm and were spiked with an internal standard (Al2O3, corundum) to obtain quantitative mineralogy. Samples were analyzed using a Panalytical X’Pert pro X-ray Diffractometer (XRD), with an X’Celerator high speed detector and Co Kα radiation, with data collected at a step size of 0.02 ̊/minute step counting rate from 2 to 80 degrees 2θ at 45 mA/40kV in the X-ray Diffraction Laboratory located at NASA Johnson Space Center. Materials Data Inc (MDI) software suite, JadeTMv9 was used for Rietveld refinement to determine phase abundances and mineral identification by comparing XRD patterns to International Center for Diffraction Data (ICDD) database patterns. Table 1: Experimental matrix. Experiment Name Duration (Days)Gas Com-position (trace gas)MineralsV487SO2/N2(1.4%)Montmorillonite, biotiteV519SO2/N2(1.4%)CalciteV619CO2/SO2/N2(1.4% SO2, 2.1% N2)Montmorillonite, biotiteV828SO2/N2(1.4%)Biotite, calcite Results: Calcite. In both experiments, calcite was exposed to the SO2/N2gas mixture, and in both experimental run products, XRD analysis detected anhydrite, which is consistent with EDS measurements conducted in the SEM. The XRD analyses show greater amounts of anhydrite present after 28 days than 19, suggesting the calcite reaction progressed further given longer duration. Grain surface morphology as seen in the SEM also shows secondary mineral growth (Fig. 1). VNIR spectra show no change, as expected since anhydrite lacks spectral features in this wavelength range. Montmorillonite. Montmorillonite was exposed to two different gas mixtures, the SO2/N2mix and CO2/SO2/N2mix over different durations (87 and 19 days, respectively). VNIR analyses of both run products show a reduction in the 1441and1910 nm water features as well as a shift of the 1411 and 2011 nm features to shorter wavelengths that may indicate re-structuring in the crystal lattice and the production of amorphous phases [4]. XRD results are consistent with this, showing a shift of the 001 peak from 15Åto 10Åin both run products. The amount of X-ray amorphous material in the montmorillonite run products was greater than that present in the unreacted clay, being the greatest in the 87 day V4 experiment. No other secondary phases were detected in the run products, however sulfur was present in EDS analyses of powder samples.

A R Santos↗

Superspin renormalization and slow relaxation in random spin systems

We develop an excited-state real-space renormalization group (RSRG-X) formalism to describe the dynamics of conserved densities in randomly interacting spin-12 systems. Our formalism is suitable for systems with U(1) and Z2 symmetries, and we apply it to chains of randomly positioned spins with dipolar XX+YY interactions, as arise in Rydberg quantum simulators and other platforms. The formalism generates a sequence of effective Hamiltonians that provide approximate descriptions for dynamics on successively smaller energy scales. These effective Hamiltonians involve “superspins”: two-level collective degrees of freedom constructed from (anti)aligned microscopic spins. Conserved densities can then be understood as relaxing via coherent collective spin flips. For the well-studied simpler case of randomly interacting nearest-neighbor XX+YY chains, the superspins reduce to single spins. Our formalism also leads to a numerical method capable of simulating the dynamics up to an otherwise inaccessible combination of large system size and late time. Focusing on disorder-averaged infinite-temperature autocorrelation functions, in particular the spin survival probability Sp¯(t), we demonstrate quantitative agreement between our algorithm and exact diagonalization (ED) at low but nonzero frequencies. Such agreement holds for chains with nearest-neighbor, next-nearest-neighbor, and long-range dipolar interactions. Our results indicate decay of Sp¯(t) slower than any power law and feature no significant deviation from the ∼1/ln2(t) asymptote expected from the infinite-randomness fixed-point of the nearest-neighbor model. We also apply the RSRG-X formalism to two-dimensional long-range systems of moderate size and find slow late-time decay of Sp¯(t).

Zhao, Yi J↗

On The Use of Sectional Techniques for the Solution of Depolymerization Population Balances: Results on a Discrete-Continuous Mesh

To study the discrete bond-breaking phenomena of depolymerization, the use of a fully continuous Population Balance Equation (PBE) is inadequate to embody all the inherent characteristics of the process, thus resulting in the need for a discrete-continuous mesh. In this work, the performance of the three most state-of-the-art sectional techniques, i.e. the fixed pivot technique (FPT), cell average technique (CAT) and finite volume scheme (FVS) in approximating discrete depolymerization using discrete-continuous PBEs was extensively compared and evaluated. The solutions from these three methods show different accuracy depending on the breakage mechanisms. For chain-end scission, the FPT and the CAT satisfactorily predict the population densities and moments whereas the FVS fails to predict the population densities but preserves the zeroth and the first moments. In the application of a discrete-continuous model, we identified a previously-not-reported issue of a precipitous drop in the number density at the boundary of discrete and continuous region specifically for chain-end scission. We successfully fixed this problem by employing the alterations proposed in this paper, to the particle allocation functions at the boundary points. For random scission, all three sectional techniques predict the population densities and moments to a high degree of accuracy, even at a very coarse mesh, through the use of our new stoichiometric kernel which is able to closely approximate the inherently discrete bond-breaking depolymerization process. The assessments in this present work intends to provide a clear-cut direction to efficient and economical modelling of depolymerization processes.

Ahamed, Firnaaz↗

The Newton Modified Barrier Method for QP Problems

The Modified Barrier Functions (MBF) have elements of both Classical Lagrangians (CL) and Classical Barrier Functions (CBF). The MBF methods find an unconstrained minimizer of some smooth barrier function in primal space and then update the Lagrange multipliers, while the barrier parameter either remains fixed or can be updated at each step. The numerical realization of the MBF method leads to the Newton MBF method, where the primal minimizer is found by using Newton's method. This minimizer is then used to update the Lagrange multipliers. In this paper, we examine the Newton MBF method for the Quadratic Programming (QP) problem. It will be shown that under standard second-order optimality conditions, there is a ball around the primal solution and a cut cone in the dual space such that for a set of Lagrange multipliers in this cut cone, the method converges quadratically to the primal minimizer from any point in the aforementioned ball, and continues to do so after each Lagrange multiplier update. The Lagrange multipliers remain within the cut cone and converge linearly to their optimal values. Any point in this ball will be called a "hot start". Starting at such a "hot start", at most Omicron(1n 1n epsilon(exp -1)) Newton steps are sufficient to perform the primal minimization which is necessary for the Lagrange multiplier update. Here, epsilon > 0 is the desired accuracy. Because of the linear convergence of the Lagrange multipliers, this means that only Omicron(1n epsilon(exp -1))omicron(ln 1n epsilon(exp-1)) Newton steps are required to reach an epsilon-approximation to the solution from any "hot start". In order to reach the "hot start", one has to perform Omicron(square root(m) 1n C) Newton steps, where m characterizes the size of the problem and C > 0 is the condition number of the QP problem. This condition number will be characterized explicitly in terms of key parameters of the QP problem, which in turn depend on the input data and the size of the problem.

Melman, A.↗

Three-dimensional potential energy surfaces of ArNO ($\tilde{X}$ 2 Π)

Until now, the potential energy surfaces (PESs) of the ArNO complex found in the literature were two-dimensional, with the NO interatomic distance being fixed. In this work, we present the first accurate three-dimensional ground state X 2 Π PESs (both A ' and A ") of ArNO computed at the CCSD(T)/CBS level of theory. The equilibrium geometries and the well depths ( D e ) are compared to several other electronic structure methods. We found that using the multireference method, MRCI-F12 makes the surfaces much shallower (by 25%) and the depth of the surfaces does not agree with experimental data. The explicitly correlated coupled-cluster method underestimates the well depth as well. Analytic representations for both A ' and A " surfaces were fit to 4380 ab initio points to within 2.71 cm -1 .A three-dimensional Numerov propagator method in Delves coordinates is used to compute the bound state spectrum up to J tot = 6.5. The recommended dissociation energies are D 0 = 97.2 cm -1 for the adiabatic ground state and D e = 133.7 (128.1) cm -1 for A ' ( A ")

36 MATERIALS SCIENCE↗

State preparation and measurement in a quantum simulation of the $O(\mathrm{3})$ sigma model

Recently, Singh and Chandrasekharan [Phys. Rev. D 100, 054505 (2019)] showed that fixed points of the nonlinear O ( 3 ) sigma model can be reproduced near a quantum phase transition of a spin model with just two qubits per lattice site. In a paper by the NuQS Collaboration [Phys. Rev. Lett. 123, 090501 (2019)], the proposal is made to simulate such field theories on a quantum computer using the universal properties of a similar model. In this paper, following that direction, we demonstrate how to prepare the ground state of the model from Singh and Chandrasekharan and measure a dynamical quantity of interest, the O ( 3 ) Noether charge, on a quantum computer. In particular, we apply Trotter methods to obtain results for the complexity of adiabatic ground state preparation in both the weak-coupling and quantum-critical regimes and use shadow tomography to measure the dynamics of local observables. Finally, we then present and analyze a quantum algorithm based on nonunitary randomized simulation methods that may yield an approach suitable for intermediate-term noisy quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗