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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Full forward model of galaxy clustering statistics with AbacusSummit light cones

ABSTRACT Novel summary statistics beyond the standard 2-point correlation function (2PCF) are necessary to capture the full astrophysical and cosmological information from the small-scale (r < 30h−1Mpc) galaxy clustering. However, the analysis of beyond-2PCF statistics on small scales is challenging because we lack the appropriate treatment of observational systematics for arbitrary summary statistics of the galaxy field. In this paper, we develop a full forward modelling pipeline for a wide range of summary statistics using the large high-fidelity AbacusSummit light cones that account for many systematic effects as well as remain flexible and computationally efficient to enable posterior sampling. We apply our forward model approach to a fully realistic mock galaxy catalog and demonstrate that we can recover unbiased constraints on the underlying galaxy–halo connection model using two separate summary statistics: the standard 2PCF and the novel k-th nearest neighbour (kNN) statistics, which are sensitive to correlation functions of all orders. We will demonstrate its strong constraining power on extended galaxy–halo connection models and cosmology in follow up papers. We expect this to become a powerful approach when applying to upcoming surveys such as DESI where we can leverage a multitude of summary statistics across a wide redshift range to maximally extract information from the non-linear scales.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2016

Modeling in the State Flow Environment to Support Launch Vehicle Verification Testing for Mission and Fault Management Algorithms in the NASA Space Launch System

Analysis methods and testing processes are essential activities in the engineering development and verification of the National Aeronautics and Space Administration's (NASA) new Space Launch System (SLS). Central to mission success is reliable verification of the Mission and Fault Management (M&FM) algorithms for the SLS launch vehicle (LV) flight software. This is particularly difficult because M&FM algorithms integrate and operate LV subsystems, which consist of diverse forms of hardware and software themselves, with equally diverse integration from the engineering disciplines of LV subsystems. M&FM operation of SLS requires a changing mix of LV automation. During pre-launch the LV is primarily operated by the Kennedy Space Center (KSC) Ground Systems Development and Operations (GSDO) organization with some LV automation of time-critical functions, and much more autonomous LV operations during ascent that have crucial interactions with the Orion crew capsule, its astronauts, and with mission controllers at the Johnson Space Center. M&FM algorithms must perform all nominal mission commanding via the flight computer to control LV states from pre-launch through disposal and also address failure conditions by initiating autonomous or commanded aborts (crew capsule escape from the failing LV), redundancy management of failing subsystems and components, and safing actions to reduce or prevent threats to ground systems and crew. To address the criticality of the verification testing of these algorithms, the NASA M&FM team has utilized the State Flow environment6 (SFE) with its existing Vehicle Management End-to-End Testbed (VMET) platform which also hosts vendor-supplied physics-based LV subsystem models. The human-derived M&FM algorithms are designed and vetted in Integrated Development Teams composed of design and development disciplines such as Systems Engineering, Flight Software (FSW), Safety and Mission Assurance (S&MA) and major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GN&C), Thrust Vector Control (TVC), liquid engines, and the astronaut crew office. Since the algorithms are realized using model-based engineering (MBE) methods from a hybrid of the Unified Modeling Language (UML) and Systems Modeling Language (SysML), SFE methods are a natural fit to provide an in depth analysis of the interactive behavior of these algorithms with the SLS LV subsystem models. For this, the M&FM algorithms and the SLS LV subsystem models are modeled using constructs provided by Matlab which also enables modeling of the accompanying interfaces providing greater flexibility for integrated testing and analysis, which helps forecast expected behavior in forward VMET integrated testing activities. In VMET, the M&FM algorithms are prototyped and implemented using the same C++ programming language and similar state machine architectural concepts used by the FSW group. Due to the interactive complexity of the algorithms, VMET testing thus far has verified all the individual M&FM subsystem algorithms with select subsystem vendor models but is steadily progressing to assessing the interactive behavior of these algorithms with LV subsystems, as represented by subsystem models. The novel SFE applications has proven to be useful for quick look analysis into early integrated system behavior and assessment of the M&FM algorithms with the modeled LV subsystems. This early MBE analysis generates vital insight into the integrated system behaviors, algorithm sensitivities, design issues, and has aided in the debugging of the M&FM algorithms well before full testing can begin in more expensive, higher fidelity but more arduous environments such as VMET, FSW testing, and the Systems Integration Lab7 (SIL). SFE has exhibited both expected and unexpected behaviors in nominal and off nominal test cases prior to full VMET testing. In many findings, these behavioral characteristics were used to correct the M&FM algorithms, enable better test coverage, and develop more effective test cases for each of the LV subsystems. This has improved the fidelity of testing and planning for the next generation of M&FM algorithms as the SLS program evolves from non-crewed to crewed flight, impacting subsystem configurations and the M&FM algorithms that control them. SFE analysis has improved robustness and reliability of the M&FM algorithms by revealing implementation errors and documentation inconsistencies. It is also improving planning efficiency for future VMET testing of the M&FM algorithms hosted in the LV flight computers, further reducing risk for the SLS launch infrastructure, the SLS LV, and most importantly the crew.

Trevino, Luis↗
DOE OSTI2024

Efficient mapping between void shapes and stress fields using Deep Convolutional Neural Networks with sparse data

Establishing fast and accurate structure-to-property relationships is an important component in the design and discovery of advanced materials. Physics-based simulation models like the finite element method (FEM) are often used to predict deformation, stress, and strain fields as a function of material microstructure in material and structural systems. Such models may be computationally expensive and time intensive if the underlying physics of the system is complex. This limits their application to solve inverse design problems and identify structures that maximize performance. In such scenarios, surrogate models are employed to make the forward mapping computationally efficient to evaluate. However, the high dimensionality of the input microstructure and the output field of interest often renders such surrogate models inefficient, especially when dealing with sparse data. Deep convolutional neural network (CNN) based surrogate models have shown great promise in handling such high-dimensional problems. In this paper, a single ellipsoidal void structure under a uniaxial tensile load represented by a linear elastic, high-dimensional and expensive-to-query, FEM model. We consider two deep CNN architectures, a modified convolutional autoencoder framework with a fully connected bottleneck and a UNet CNN, and compare their accuracy in predicting the von Mises stress field for any given input void shape in the FEM model. Additionally, a sensitivity analysis study is performed using the two approaches, where the variation in the prediction accuracy on unseen test data is studied through numerical experiments by varying the number of training samples from 20 to 100.

surrogate modeling; convolutional neural networks;↗
DOE OSTI2021

Practical considerations for amino acid isotope analysis

Over the last few decades, isotopic analysis of amino acids at the compound- and position-specific levels has been rapidly advancing across diverse fields. As these techniques progress, evaluation of isotopic fractionation associated with sample workup is essential. This critical review of analytical methods through the lens of isotope geochemistry provides a benchmark for researchers across disciplines seeking to make compound- and position-specific amino acid isotope measurements. We focus on preparation, acid hydrolysis, clean-up, derivatization, separation, and C, H, N, and S isotope measurement. Despite substantial customizability across these steps, the following general recommendations should maximize recovery while minimizing isotopic fractionation. Samples should be freeze-dried and stored anoxically at ≤ –20 °C prior to conventional acid hydrolysis (6N HCl, 110 °C, 20–24 h, anoxic), which suffices for many residues. Both gas and liquid chromatographic (GC and LC, respectively) techniques are well-established and separate about 15 amino acids; LC bypasses the need for derivatization, while GC provides higher sensitivity. Furthermore, when derivatization is needed, n-acetyl and alkoxycarbonyl esters provide the most reproducible C isotope ratios. For compound-specific analyses, online GC–IRMS and LC–IRMS systems offer the easiest workflow, but EA–IRMS enables potential multi-element isotope analysis. Emerging techniques like high-resolution mass spectrometry are also promising for multi-element analysis and recover position-specific isotopic information. Looking forward to the next decade of innovation, isotope geochemists and ecologists can improve amino acid isotope analysis by focusing on streamlining multi-element analysis and standardizing calibration practices across laboratories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Planning Bias: Planning as a Source of Sampling Bias

Many data-driven planning methods are trained on data generated by planners. It is well known that many statistical learning methods are sensitive to sampling bias, and yet there has been little or no attention to planning as a sampling method and its role in introducing sampling bias into planner-generated training data. Recently, it has been demonstrated that A**,* in the presence of problems with variable heuristic error, prefers some solutions over other equally cost-optimal solutions. But, as we discuss in this paper, mitigation may not be as simple as resolving arbitrary tie-breaking by sampling from ties uniformly at random. In this paper, we formalize an intuition of planning bias. We focus on problems which output a single solution. Diverse planning only complicates the problem by generalizing it to bias in the set of sets; we show how it is subject to bias in the single solution. We make some useful observations about deterministic algorithms in contrast to non-deterministic algorithms. We explain how information entropy may be a good way to measure planning bias, and discuss some issues in evaluating practical approaches to measurement. We address the intuition that uniform random tiebreaking should mitigate bias; and sketch a novel approach to constructing an appropriate random distribution for duplicate detection during forward search for unbiased A*. Finally, we suggest directions for future work.

Planning Scheduling Algorithms↗
NASA NTRS2017

X-Ray Spectro-Polarimetry with Photoelectric Polarimeters

We derive a generalization of forward fitting for X-ray spectroscopy to include linear polarization of X-ray sources, appropriate for the anticipated next generation of space-based photoelectric polarimeters. We show that the inclusion of polarization sensitivity requires joint fitting to three observed spectra, one for each of the Stokes parameters, I(E), U(E), and Q(E). The equations for StokesI (E) (the total intensity spectrum) are identical to the familiar case with no polarization sensitivity, and for which the model-predicted spectrum is obtained by a convolution of the source spectrum, F (E), with the familiar energy response function,(E) R(E,E), where (E) and R(E,E) are the effective area and energy redistribution matrix, respectively. In addition to the energy spectrum, the two new relations for U(E) and Q(E) include the source polarization fraction and position angle versus energy, a(E), and 0(E), respectively, and the model-predicted spectra for these relations are obtained by a convolution with the modulated energy response function, (E)(E) R(E,E), where(E) is the energy-dependent modulation fraction that quantifies a polarimeters angular response to 100 polarized radiation. We present results of simulations with response parameters appropriate for the proposed PRAXyS Small Explorer observatory to illustrate the procedures and methods, and we discuss some aspects of photoelectric polarimeters with relevance to understanding their calibration and operation.

polarization↗
NASA NTRS2017

Implicit Formulation of Muscle Dynamics in OpenSim

Astronauts lose bone and muscle mass during spaceflight. Exercise countermeasure is the primary method for counteracting bone and muscle mass loss in space. New spacecraft exercise device concepts are currently being developed for the NASAs new crew exploration vehicle. The NASA Digital Astronaut Project (DAP) uses computational modeling to help determine if the new exercise devices will be effective as countermeasures. The NASA Digital Astronaut Project is developing the ability to utilize predictive simulation to provide insight into the change in kinematics and kinetics with a change in device and gravitational environment (1-g versus 0-g). For example, in space exercise the subject's body weight is applied in addition to the loads prescribed for musculoskeletal maintenance. How and where these loads are applied obviously directly impacts bone and tissue loads. Additionally, due to space vehicle structural requirements, exercise devices are often placed on vibration isolation systems. This changes the apparent impedance or stiffness of the device as seen by the user. Data collection under these conditions is often impractical and limited. Predictive modeling provides a means to have a virtual subject to test hypotheses. Predictive simulation provides a virtual subject for which we are able to perform studies such as sensitivity to device loading and vibration isolation without the need for laboratory kinematic or kinetic test data.Direct Collocation optimization provides an efficient means to perform task based optimization and predictive modeling. It is relatively straight forward to structure a physical exercise task in a Direct Collocation mathematical formulation: perform a motion such that you start at an initial pose, achieve a given amount of deflection i.e a squat, return to the initial pose, and minimize muscle activation cost. Direct Collocation is advantageous in that it does not require numerical integration to evaluate the objective function. Instead, the system dynamics are transformed to discrete time and the optimizer is constrained such that the solution is not considered to be a valid unless the dynamic equations are satisfied at all time points. The simulation and optimization are effectively done simultaneously. Due to the implicit integration, time steps can be more coarse than in a differential equation solver. In a gait scenario this means that that the model constraints and cost function are evaluated at 100 nodes in the gait cycle versus 10,000 integration steps in a variable-step forward dynamic simulation. Furthermore, no time is wasted on accurate simulations of movements that are far from the optimum. Constrained optimization algorithms require a Jacobian matrix that contains the partial derivatives of each of the dynamic constraints with respect to of each of the state and control variables at all time points. This is a large but sparse matrix. An implicit dynamics formulation requires computation of the dynamic residuals f as a function of the states x and their derivatives, and controls u:f(x, dxdt, u) 0If the dynamics of musculoskeletal system are formulated implicitly, the Jacobian elements are often available analytically, eliminating the need for numerical differentiation; this is obviously computationally advantageous. Additionally, implicit formulation of musculoskeletal dynamics do not suffer from singularities from low mass bodies, zero muscle activation, or other stiff system or

physical exercise↗
DOE OSTI2021

Development of High-efficiency and Cost-effective Forged Ingot Niobium Technology for Science Frontiers and Accelerator Applications

Development of Forged Ingot Niobium Technology: Worlds science frontier programs and SRF accelerator applications demand high performance and cost-effective SRF accelerator technology [1-8]. Fine-grain (FG) and Large-grain (LG) ingot niobium technologies have been very well developed and implemented in all the present-day accelerator projects. However, forged ingot niobium technology which is the focus of this development proposal will be much more cost-effective and expected to have several technical advantages. FG niobium sheet production is very complex involving more than ten processing steps making them prone to contamination. As a result, they are very expensive to produce and require stringent QA procedure to be ready for SRF cavity production. The accelerating cavity process steps are also numerous and require strict procedures in order to achieve high accelerating gradients and quality factors needed for science frontier programs. LG niobium disc production, directly sliced from the ingot, is relatively simple and straight forward to keep surface cleanness. The disc production cost is significantly low compared to FG niobium sheet production. However, there are (some) draw backs due to non-homogeneity of the grain boundary distribution, resulting in non-uniform mechanical properties and complex cavity fabrication, although the LG cavities achieve the expected high-gradient performance goals with lower cost. Medium-grain (MG) niobium disk production may be realized with a new approach/process, the disc directly sliced from the forged ingot, involves a simpler process steps contributing major production cost reduction [9]. These discs are expected to be superior as they tend to be homogenous with uniform sub millimeter grains and mechanical properties. We are eagerly looking forward to developing the forged ingot niobium SRF accelerator technology for the benefit of the world-wide science frontier programs, green energy subcritical nuclear energy systems and a wide variety of industrial applications including the production of radio isotopes and nuclear transmutation applications. Measurement of thermal characteristics of the forged ingot niobium: Measurement of the thermal diffusivity, D, of superconducting MG niobium is important to be understood in comparison with FG sheet and LG disc, as well as that of advanced composite material of Nb3Sn film sputtered on forged ingot Nb, which will be determined using transient pump-probe thermo-modulation [10,11]. Transient thermo-modulation is based on using an ultrafast laser pulse to heat the superconducting materials by a few K, then a synchronized laser pulse probes the reflectance of the heated material. For thin films on a substrate (e.g, 100-nm Nb3Sn on Nb), it takes <100 ps for the heat to reach the substrate by diffusion. Therefore, an ultrafast method is needed to probe D of the studied material. D will be measured from room temperature to liquid helium temperatures. Fundamental Research: The increase of rf loss in SRF cavities is related to trapping of residual magnetic field during the cavity cool-down. The study suggested that the micro structure plays the role in flux trapping sensitivity. The research includes the flux trapping and expulsion study as forged ingot niobium goes through several mechanical deformations, crystallization leading to the optimal SRF cavity performance. Furthermore, the cavity made from FG, MG, and LG sheet/disc will be compared to understand the optimal re-crystallization temperature that cavity needed to be heat treated which minimize the flux trapping and increase SRF cavity performance. References: 1. S. Belomestnykh, Overview of recent SRF developments for ERLs, presented at the SRF 2015, Whistler, BC, Canada (2015). 2. A. Yamamoto, M. Yamanaka and G. Myneni, Ingot Nb based SRF Technology for the International Linear Collider, in Science and Technology of Ingot Niobium for Superconducting Radio Frequency Applications, AIP Conf. Proc. 1687, 030005-1 ? 03005-6, 2015 3. Report of the Workshop on Energy and Environmental Applications of Accelerators, DOE Workshop Report. https://science.osti.gov/-/media/hep/pdf/Reports/2020/CASM_WorkshopReport.pdf? la=en&hash=AEB0B318ED0436B1C5FF4EE0FDD6DEB84C2F15B2 4. G. Ciovati, et al., Design of a cw, low-energy, high-power superconducting linac for environmental applications, Phys. Rev. Accel. Beams 21, 091601 (2018). 5. P. Dhakal, et al., Effect of high temperature heat treatments on the quality factor of a large-grain superconducting radio-frequency niobium cavity, Phys. Rev. ST Accel. Beams 16, 042001 (2013). 6. P. Kneisel et al., Review of ingot niobium as a material for superconducting radio frequency accelerating cavities, Nuclear Instruments and Methods in Physics Research A 774, 133 (2015). 7. G. Ciovati, P. Dhakal, and G. R, Myneni, Superconducting radio-frequency cavities made from medium and low-purity niobium ingots, Supercond. Sci. Technol. 29, 064002 (2016). 8. M. Drury et al., commissioning of the prototype C75 cavities in a CEBAF cryomodule, in Proc. of IPAC 2018, Vancouver, BC, Canada (2018) 9. Feasibility of forged-ingot niobium disc and SRF cavity fabrication technology recently demonstrated in cooperation of ATI, BSCE, and KEK (2020). 10. Hani E. Elsayed-Ali, ?Measurements of heat transport in thin films by ultrafast laser-based techniques,? 3rd International Conference on Thermal Issues in Emerging Technologies Theory and Applications, Cairo, Egypt, pp. 347 ? 350 (2010). DOI: 10.1109/ThETA17616.2010 11. W. M. G. Ibrahim, H. E. Elsayed-Ali, M. Schinn, and C. A. Bonner, Jr., ?Ultrafast investigation of electron dynamics in multilayer metals,? Int. J. Heat and Mass Transfer, 47(10?11), 2261?2268 (2004).

Myneni, G.↗
DOE OSTI2021

Redefining Resource Adequacy for Modern Power Systems: A Report of the Redefining Resource Adequacy Task Force

Today's rapidly increasing levels of wind, solar, storage, and load flexibility require the industry to rethink reliability planning and resource adequacy methods for modern power systems. Periods with a risk of shortfall often no longer coincide with peak demand - reliability risks are less about peak load and more about the daily setting of the sun, extended cloud cover, wind speeds, cold snaps, and heat waves. In addition, demand is increasingly flexible. Key resources are time-sensitive, as batteries need time to recharge and electricity customers can only be asked to provide demand response for just so long. And reliability failures are often correlated - with one another and with the weather. Two driving factors require the industry to reconsider its analytical approach for resource adequacy: (1) Chronological grid operations: The increasing importance of variable renewable resources (such as wind and solar) and of energy-limited resources (storage and demand response) make it essential to understand the full year of chronological operation of the grid. Specific attention must be paid to hourly, seasonal, and inter-annual resource variability. The sequence of the variability is key, as energy-limited resources such as batteries or demand response require either a preceding period or subsequent period of high production to be useful for grid reliability. (2) Correlated events: Historically, resource adequacy analysis focused on shortfalls caused by random, discrete mechanical failures of large generating units. In contrast, shortfalls today are often caused by multiple, correlated events caused by common weather patterns. Resource adequacy analysis must increasingly shift its focus to these correlated events. The redesign of resource adequacy methods will benefit from a set of guiding principles to better allow for sharing of insights and best practices, interregional resource coordination, and a smoother regulatory process for resource procurement. The objective of this report is to move this redesign forward. It provides an overview of key drivers changing the way resource adequacy needs to be evaluated, identifies shortcomings of conventional approaches, and outlines first principles for practitioners to consider as they adapt their approaches. The central message is: what got us here won't get us there.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Reconstructing Masses of Merging Neutron Stars from Stellar r -process Abundance Signatures

We report that neutron star mergers (NSMs) are promising astrophysical sites for the rapid neutron-capture ("r") process, but can their integrated yields explain the majority of heavy-element material in the Galaxy? One method to address this question implements a forward approach that propagates NSM rates and yields along with stellar formation rates and compares those results with observed chemical abundances of r-process-rich, metal-poor stars. In this work, we take the inverse approach by utilizing r-process-element abundance ratios of metal-poor stars as input to reconstruct the properties -especially the masses - of their neutron star (NS) binary progenitors. This novel analysis provides an independent avenue for studying the population of the original NS binary systems that merged and produced the r-process material now incorporated in Galactic metal-poor halo stars. We use ratios of elements typically associated with the limited-r-process and the actinide region to those in the lanthanide region (i.e., Zr/Dy and Th/Dy) to probe the NS masses of the progenitor merger. We find that NSMs can account for all r-process material in metal-poor stars that display r-process signatures, while simultaneously reproducing the present-day distribution of double-NS systems. Notably, with our model assumptions and the studied stellar sample, we postulate that the most r-process enhanced stars (the r–II stars) on their own would require progenitor NSMs of asymmetric systems that are distinctly different from present ones in the Galaxy. We also explore variations to the model and find that the predicted degree of asymmetry is most sensitive to the electron fraction of the remnant disk wind.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

Transonic Cruise Slotted Wing Design for Commercial Transport Aircraft using CDISC

A knowledge-based aerodynamic design method, CDISC, has been extended to enable the computational design of transonic cruise slotted wings for commercial transport aircraft. The cruise slotted wing is a multielement wing concept with a forward main element and an aft flap element, separated to form an intermediate slot. This slot favorably redirects airflow from the main element lower surface toward the low-momentum, upper-surface boundary layer of the flap. Relative to the supercritical wing, the cruise slotted wing enables greater aft loading that helps to reduce shock strength and transonic pressure drag. The cruise slotted wing may be considered a passive drag-reduction technology with potential fuel burn savings and increased vehicle range for next-generation aircraft. The current paper seeks to quantify the drag-saving benefits of cruise slotted wing technology in application to single-aisle commercial transport aircraft. A series of multielement design constraints were developed within CDISC for the design of a partial-span, cruise slotted wing for a Mach-0.8 variant of the Common Research Model. To mitigate the skin-friction drag penalty associated with cruise slotted wings, the design features a flap with natural laminar flow over approximately 75% of the flap surface area. Cruise drag estimates from the NASA USM3D flow solver between a supercritical wing and the partial-span, cruise slotted wing design were within one drag count. Near-cruise, off-design analyses showed limited laminar flow sensitivity to angle of attack and a more gradual drag rise compared to a supercritical wing. Based on this demonstrated benefit, future work is motivated to design a cruise slotted wing with natural laminar flow on both wing elements to achieve a significant reduction in cruise drag while providing delayed drag divergence.

CDISC↗
NASA NTRSDate not supplied

Transonic Cruise Slotted Wing Design for Commercial Transport Aircraft using CDISC

A knowledge-based aerodynamic design method, CDISC, has been extended to enable the computational design of transonic cruise slotted wings for commercial transport aircraft. The cruise slotted wing is a multielement wing concept with a forward main element and an aft flap element, separated to form an intermediate slot. This slot favorably redirects airflow from the main element lower surface toward the low-momentum, upper-surface boundary layer of the flap. Relative to the supercritical wing, the cruise slotted wing enables greater aft loading that helps to reduce shock strength and transonic pressure drag. The cruise slotted wing may be considered a passive drag reduction technology with potential fuel-burn savings and increased vehicle range for next-generation aircraft. The current paper seeks to quantify the drag-saving benefits of cruise slotted wing technology in application to single-aisle commercial transport aircraft. A series of multielement design constraints were developed within CDISC for the design of a partial-span, cruise slotted wing for a Mach-0.8 variant of the Common Research Model. To mitigate the skin-friction drag penalty associated with cruise slotted wings, the design features a flap with natural laminar flow over approximately 75% of the flap surface area. Cruise drag estimates from the NASA USM3D-ME flow solver between a supercritical wing and the partial-span, cruise slotted wing design were within one drag count. Near-cruise, off-design analyses showed limited laminar-flow sensitivity to angle of attack and a more gradual drag rise compared to a supercritical wing. Based on this observed benefit, future work is motivated to design a cruise slotted wing with laminar flow on both wing elements to achieve a significant reduction in cruise drag while delaying drag divergence.

CDISC↗
DOE OSTI2020

A Novel use of Direct Simulation Monte-Carlo to Model Dynamics of COVID-19 Pandemic Spread

In this report, we evaluate a novel method for modeling the spread of COVID-19 pandemic. In this new approach we leverage methods and algorithms developed for fully-kinetic plasma physics simulations using Particle-In-Cell (PIC) Direct Simulation Monte-Carlo (DSMC) models. This approach then leverages Sandia-unique simulation capabilities, and High-Performance Computer (HPC) resources and expertise in particle-particle interactions using stochastic processes. Our hypothesis is that this approach would provide a more efficient platform with assumptions based on physical data that would then enable the user to assess the impact of mitigation strategies and forecast different phases of infection. This work addresses key scientific questions related to the assumptions this new approach must make to model the interactions of people using algorithms typically used for modeling particle interactions in physics codes (kinetic plasma, gas dynamics). The model developed uses rational/physical inputs while also providing critical insight; the results could serve as inputs to, or alternatives for, existing models. The model work presented was developed over a four-week time frame, thus far showing promising results and many ways in which this model/approach could be improved. This work is aimed at providing a proof-of-concept for this new pandemic modeling approach, which could have an immediate impact on the COVID-19 pandemic modeling, while laying a basis to model future pandemic scenarios in a manner that is timely and efficient. Additionally, this new approach provides new visualization tools to help epidemiologists comprehend and articulate the spread of this and other pandemics as well as a more general tool to determine key parameters needed in order to better predict pandemic modeling in the future. In the report we describe our model for pandemic modeling, apply this model to COVID-19 data for New York City (NYC), assess model sensitivities to different inputs and parameters and , finally, propagate the model forward under different conditions to assess the effects of mitigation and associated timing. Finally, our approach will help understand the role of asymptomatic cases, and could be extended to elucidate the role of recovered individuals in the second round of the infection, which is currently being ignored.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Measurement of the central exclusive production of charged particle pairs in proton-proton collisions at $\sqrt{s}$ = 200 GeV with the STAR detector at RHIC

We report on the measurement of the Central Exclusive Production of charged particle pairs h+h- (h = π, K, p) with the STAR detector at RHIC in proton-proton collisions at $\sqrt{s}$ = 200 GeV. The charged particle pairs produced in the reaction pp → p' + h + h - + p' are reconstructed from the tracks in the central detector and identified using the specific energy loss and the time of flight method, while the forward-scattered protons are measured in the Roman Pot system. Exclusivity of the event is guaranteed by requiring the transverse momentum balance of all four final-state particles. Differential cross sections are measured as functions of observables related to the central hadronic final state and to the forward-scattered protons. They are measured in a fiducial region corresponding to the acceptance of the STAR detector and determined by the central particles’ transverse momenta and pseudorapidities as well as by the forward-scattered protons’ momenta. This fiducial region roughly corresponds to the square of the four-momentum transfers at the proton vertices in the range 0.04 GeV 2 < -t 1 , -t 2 < 0.2 GeV 2 , invariant masses of the charged particle pairs up to a few GeV and pseudorapidities of the centrally-produced hadrons in the range |η| < 0.7. The measured cross sections are compared to phenomenological predictions based on the Double Pomeron Exchange (DPE) model. Structures observed in the mass spectra of π + π - and K + K - pairs are consistent with the DPE model, while angular distributions of pions suggest a dominant spin-0 contribution to π + π - production. For π + π - production, the fiducial cross section is extrapolated to the Lorentz-invariant region, which allows decomposition of the invariant mass spectrum into continuum and resonant contributions. The extrapolated cross section is well described by the continuum production and at least three resonances, the f 0 (980), f 2 (1270) and f 0 (1500), with a possible small contribution from the f 0 (1370). Fits to the extrapolated differential cross section as a function of t 1 and t 2 enable extraction of the exponential slope parameters in several bins of the invariant mass of π + π - pairs. These parameters are sensitive to the size of the interaction region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The Story of 5d Metallocorroles: From Metal–Ligand Misfits to New Building Blocks for Cancer Phototherapeutics

Porphyrin chemistry is Shakespearean: over a century of study has not withered the field’s apparently infinite variety. Heme proteins continually astonish us with novel molecular mechanisms, while new porphyrin analogues bowl us over with unprecedented optical, electronic, and metal-binding properties. Within the latter domain, corroles occupy a special place, exhibiting a unique and rich coordination chemistry. The 5d metallocorroles are arguably the icing on that cake. New Zealand chemist Penny Brothers has used the word “misfit” to describe the interactions of boron, a small atom with a predilection for tetrahedral coordination, and porphyrins, classic square-planar ligands. Steve Jobs lionized misfits as those who see things differently and push humanity forward. Both perspectives have inspired us. The 5d metallocorroles are misfits in that they encapsulate a large 5d transition metal ion within the tight cavity of a contracted porphyrin ligand. Given the steric mismatch inherent in their structures, the syntheses of some 5d metallocorroles are understandably capricious, proceeding under highly specific conditions and affording poor yields. Three broad approaches may be distinguished. (a) In the metal–alkyl approach, a free-base corrole is exposed to an alkyllithium and the resulting lithio-corrole is treated with an early transition metal chloride; a variant of the method eschews alkyllithium and deploys a transition metal–alkyl instead, resulting in elimination of the alkyl group as an alkane and insertion of the metal into the corrole. This approach is useful for inserting transition metals from groups 4, 5, and, to some extent, 6, as well as lanthanides and actinides. (b) In our laboratory, we have often deployed a low-valent organometallic approach for the middle transition elements (groups 6, 7, 8, and 9). The reagents are low-valent metal–carbonyl or −olefin complexes, which lose one or more carbon ligands at high temperature, affording coordinatively unsaturated, sticky metal fragments that are trapped by the corrole nitrogens. (c) Finally, a metal acetate approach provides the method of choice for gold and platinum insertion (groups 10 and 11). This Account provides a first-hand perspective of the three approaches, focusing on the last two, which were largely developed in our laboratory. In general, the products were characterized with X-ray crystallography, electrochemistry, and a variety of spectroscopic methods. The physicochemical data, supplemented by relativistic DFT calculations, have provided fascinating insights into periodic trends and relativistic effects. An unexpected feature of many 5d metallocorroles, given their misfit character, is their remarkable stability under thermal, chemical, and photochemical stimulation. Many of them also exhibit long triplet lifetimes on the order of 100 μs and effectively sensitize singlet oxygen formation. Many exhibit phosphorescence in the near-infrared under ambient conditions. Furthermore, water-soluble ReO and Au corroles exhibit impressive photocytotoxicity against multiple cancer cell lines, promising potential applications as cancer phototherapeutics. We thus envision a bright future for the compounds as rugged building blocks for new generations of therapeutic and diagnostic (theranostic) agents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Measuring the thermal and ionization state of the low- z IGM using likelihood free inference

ABSTRACT We present a new approach to measure the power-law temperature density relationship $T=T_0 (\rho/ \bar{\rho })^{\gamma -1}$ and the UV background photoionization rate $\Gamma _{{{{\rm H\, {\small I}}}}{}}$ of the intergalactic medium (IGM) based on the Voigt profile decomposition of the Ly α forest into a set of discrete absorption lines with Doppler parameter b and the neutral hydrogen column density $N_{\rm H\, {\small I}}$. Previous work demonstrated that the shape of the $b-N_{{{{\rm H\, {\small I}}}}{}}$ distribution is sensitive to the IGM thermal parameters T0 and γ, whereas our new inference algorithm also takes into account the normalization of the distribution, i.e. the line-density dN/dz, and we demonstrate that precise constraints can also be obtained on $\Gamma _{{{{\rm H\, {\small I}}}}{}}$. We use density-estimation likelihood-free inference (DELFI) to emulate the dependence of the $b-N_{{{{\rm H\, {\small I}}}}{}}$ distribution on IGM parameters trained on an ensemble of 624 nyx hydrodynamical simulations at z = 0.1, which we combine with a Gaussian process emulator of the normalization. To demonstrate the efficacy of this approach, we generate hundreds of realizations of realistic mock HST/COS data sets, each comprising 34 quasar sightlines, and forward model the noise and resolution to match the real data. We use this large ensemble of mocks to extensively test our inference and empirically demonstrate that our posterior distributions are robust. Our analysis shows that by applying our new approach to existing Ly α forest spectra at z ≃ 0.1, one can measure the thermal and ionization state of the IGM with very high precision ($\sigma _{\log T_0} \sim 0.08$ dex, σγ ∼ 0.06, and $\sigma _{\log \Gamma _{{{{\rm H\, {\small I}}}}{}}} \sim 0.07$ dex).

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1998

Application of Pressure-Sensitive Paint to Rotorcraft

In this presentation, a plan to develop methods for applying pressure-sensitive paint to rotorcraft will be described. These methods are needed because flows over rotor blades are typically very complex and poorly understood and because conventional methods for measuring unsteady pressures on rotor blades (using unsteady pressure transducers provide grossly inadequate spatial resolution. Since PSP is a surface, rather than a point, measurement technique, it has the potential to significantly increase the spatial resolution )f pressure measurements on rotor blades. PSP techniques currently in use at Ames were developed for measuring steady pressures on rigid, complex airplane configurations in large, production wind tunnels. Applying PSP to rotorcraft requires a significant departure from these techniques. First and most importantly new, fast-responding and self-referencing pressure paints are required. The paints must be fast (98% response in 1-5 msec) to resolve flow unsteadiness; they must be self-referencing (or "binary") to account for changes in incident light intensity due to deflection of flexible rotors. Self-referencing paints have been used at Ames for some time; however, these paints have response times that are far too long for unsteady applications. Flash illumination is required to resolve flow unsteadiness and to minimize image blurring due to relative motion between the model and the camera. Current practice at Ames is to use continuous illumination Finally, "in situ" paint calibration versus measurements by pressure transducers, which is current Ames practice, is not practical because of the difficulty and expense of installing transducers in rotor blades. Instead, the paint must be calibrated "a priori" in a calibration chamber. A sequence of five experiments that systematically isolates and addresses the problems involved in making PSP measurements on rotor blades has been planned. These are: (1) measurements on a rigid rotor in hover; (2) measurements on a flexible rotor in hover; measurements of paint response time in a calibration apparatus; (4) measurements on a rigid, two-dimensional oscillating airfoil; and (5) measurements on a flexible rotor in forward flight. Experiments were recently conducted at Ames where PSP measurements were made on a rigid oscillating airfoil (experiment type 4) and on a flexible rotor in hover (experiment type 2). Preliminary results from these experiments will be discussed.

Schairer, Edward T.↗
DOE OSTI2022

Technical and Economic Evaluation of the First Ever Polymer Flood Field Pilot to Enhance the Recovery of Heavy Oils on Alaska's North Slope via Machine Assisted History Matching

Polymer flooding has become globally established as a potential enhanced oil recovery method for heavy oils. To determine whether this technology may be useful in developing the substantial heavy oil resources on the Alaska North Slope, a polymer flood field pilot commenced at the Milne Point Unit in August 2018. This study seeks to evaluate the results of the field pilot on a technical and economic basis. A reservoir simulation model is constructed and calibrated to predict the oil recovery performance of the pilot through machine-assisted reservoir simulation techniques. To replicate the early water breakthrough observed during waterflooding, transmissibility contrasts are introduced into the simulation model, forcing viscous fingering effects. In the ensuing polymer flood, these transmissibility contrasts are reduced to replicate the restoration of injection conformance during polymer flooding. Transmissibility contrasts are later reinstated to replicate fracture overextension interpreted in one of the producing wells. The calibrated simulation models produced at each stage of the history matching process are used to forecast oil recovery. These forecasts are used as input for economic analysis, incremental to waterflooding expectations. The simulation forecasts indicate that polymer flooding significantly increases the heavy oil production for this field pilot compared to waterflooding alone, yielding attractive project economics. However, meaningful variations between simulation scenarios demonstrate that a simulation model is only valid for prediction if flow behavior in the reservoir remains consistent with that observed during the history matched period. Critically, this means that a simulation model calibrated for waterflooding may not fully capture the technical and economic benefits of an enhanced oil recovery process such as polymer flooding. Subsequently, the simulation model and economic model are used in conjunction to conduct a sensitivity analysis for polymer flood design parameters, from which recommendations are provided for both the continued operation of the current field pilot and future polymer flood designs. The results demonstrate that a higher polymer concentration can be injected due to the development of fractures in the reservoir. The throughput rate should remain high without exceeding operating constraints. A calculated point-forward polymer utilization parameter demonstrates the decreasing efficiency of the polymer flood at later times in the pattern life. Future projects will benefit from starting polymer injection earlier in the pattern life. A pattern with tighter horizontal well spacing will observe a greater incremental benefit from polymer flooding.

Keith, Cody↗