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At least 415 records · Page 23

Activation, Dehydrogenation, and Carbon–Carbon Coupling of Methane by Iridium Cations Studied by Infrared Multiple Photon Dissociation Spectroscopy and Density Functional Theory

Products resulting from the sequential activation of one, two, three, and four methane molecules by atomic iridium cations were characterized by gas-phase infrared multiple photon dissociation spectroscopy and density functional theory (DFT) calculations. Iridium cations were generated using a laser ablation source and reacted with methane in a linear radiofrequency ion trap before mass analysis and spectroscopic interrogation in a Fourier transform ion cyclotron resonance mass spectrometer coupled to the free-electron laser for intracavity experiments (FELICE) beamline. Product ions were irradiated using infrared light over the 250–1500 cm –1 range. Comparisons between the experimental and DFT-calculated spectra enabled structural determination of the products formed. The observed products include HIrCH + , Ir(CH 2 ) 2 + , H s Ir(C 3 H 5 ) + , and Ir(CH 3 ) s (C 3 H 5 ) + , where the subscript s denotes a syn orientation of the two ligands. Furthermore, formation of the latter two products provides evidence for efficient C–H bond activation and subsequent C–C coupling on the atomic iridium cation.

Chemical reactions↗

Step-by-step state-selective tracking of fragmentation dynamics of water dications by momentum imaging

Abstract The double photoionization of a molecule by one photon ejects two electrons and typically creates an unstable dication. Observing the subsequent fragmentation products in coincidence can reveal a surprisingly detailed picture of the dynamics. Determining the time evolution and quantum mechanical states involved leads to deeper understanding of molecular dynamics. Here in a combined experimental and theoretical study, we unambiguously separate the sequential breakup via D + + OD + intermediates, from other processes leading to the same D + + D + + O final products of double ionization of water by a single photon. Moreover, we experimentally identify, separate, and follow step by step, two pathways involving the b 1 Σ + and a 1 Δ electronic states of the intermediate OD + ion. Our classical trajectory calculations on the relevant potential energy surfaces reproduce well the measured data and, combined with the experiment, enable the determination of the internal energy and angular momentum distribution of the OD + intermediate.

74 ATOMIC AND MOLECULAR PHYSICS↗

Detecting fractures and monitoring hydraulic fracturing processes at the first EGS Collab testbed using borehole DAS ambient noise

Enhanced geothermal systems (EGS) require cost-effective monitoring of fracture networks. We validate the capability of using borehole distributed acoustic sensing (DAS) ambient noise for fracture monitoring using core photos and core logs. The EGS Collab project has conducted 10 m scale field experiments of hydraulic fracture stimulation using 50–60 m deep experimental wells at the Sanford Underground Research Facility (SURF) in Lead, South Dakota. The first EGS Collab testbed is located at 1616.67 m (4850 ft) depth at SURF and consists of one injection well, one production well, and six monitoring wells. All wells are drilled subhorizontally from an access tunnel called a drift. The project uses a single continuous fiber-optic cable installed sequentially in the six monitoring wells to record DAS data for monitoring hydraulic fracturing during stimulation. We analyze 60 s time records of the borehole DAS ambient noise data and compute the noise root-mean-square (rms) amplitude on each channel (points along the fiber cable) to obtain DAS ambient noise rms amplitude depth profiles along the monitoring wellbore. Our noise rms amplitude profiles indicate amplitude peaks at distinct depths. We compare the DAS noise rms amplitude profiles with borehole core photos and core logs and find that the DAS noise rms amplitude peaks correspond to the locations of fractures or lithologic changes indicated in the core photos or core logs. We then compute the hourly DAS noise rms amplitude profiles in two monitoring wells during three stimulation cycles in 72 h and find that the DAS noise rms amplitude profiles vary with time, indicating the fracture opening/growth or closing during the hydraulic stimulation. Our results demonstrate that borehole DAS passive ambient noise can be used to detect fractures and monitor fracturing processes in EGS reservoirs.

58 GEOSCIENCES↗

Computational methods and software systems for dynamics and control of large space structures

The deployment, assembly and mission-oriented maneuvering of space structures in orbit will trigger large motions of flexible, truss-type structures. In addition, the presence of on-board controls both for attitude stabilization and specified vibration tolerance requirements may further complicate the dynamic behavior of the orbiting structures. Because of safety and cost considerations, the dynamic response of the combined structural and control systems must be predicted reliably. This need can only be met through the development of reliable and efficient simulation capabilities, since there is general agreement that on-orbit experiments should be limited because of cost, time and facility constraints. The long-term objective of this research effort is to develop a next-generation computer simulator for the dynamics and control of large space structures. The simulator will be based on integrating four research thrusts: a new multibody dynamics formulation methodology, modeling capabilities in long/slender truss-beam components with realistic joints, efficient computational procedures that can be implemented either in sequential or concurrent computers, and prototype simulation modules that can be easily processed into a modern large-scale engineering software system such as the NASA/Computational Structural Mechanics (CSM) testbed.

Park, K. C.↗

Use of microgravity sensors for quantification of space shuttle orbiter vernier reaction control system induced environments

In the modeling of spacecraft dynamics it is important to accurately characterize the environment in which the vehicle operates, including the environments induced by the vehicle itself. On the Space Shuttle these induced environmental factors include reaction control system plume. Knowledge of these environments is necessary for performance of control systems and loads analyses, estimation of disturbances due to thruster firings, and accurate state vector propagation. During the STS-71 mission, while the Orbiter was performing attitude control for the mated Orbiter/Mir stack, it was noted that the autopilot was limit cycling at a rate higher than expected from pre-flight simulations. Investigations during the mission resulted in the conjecture that an unmodelled plume impingement force was acting upon the orbiter elevons. The in-flight investigations were not successful in determining the actual magnitude of the impingement, resulting in several sequential post-flight investigations. Efforts performed to better quantify the vernier reaction control system induced plume impingement environment of the Space Shuttle orbiter are described in this paper, and background detailing circumstances which required the more detailed knowledge of the RCS self impingement forces, as well as a description of the resulting investigations and their results is presented. The investigations described in this paper applied microgravity acceleration data from two shuttle borne microgravity experiments, SAMS and OARE, to the solution of this particular problem. This solution, now used by shuttle analysts and mission planners, results in more accurate propellant consumption and attitude limit cycle estimates in preflight analyses, which are critical for pending International Space Station missions.

Friend, Robert B.↗

Control-structure-thermal interactions in analysis of lunar telescopes

The lunar telescope project was an excellent model for the CSTI study because a telescope is a very sensitive instrument, and thermal expansion or mechanical vibration of the mirror assemblies will rapidly degrade the resolution of the device. Consequently, the interactions are strongly coupled. The lunar surface experiences very large temperature variations that range from approximately -180 C to over 100 C. Although the optical assemblies of the telescopes will be well insulated, the temperature of the mirrors will inevitably fluctuate in a similar cycle, but of much smaller magnitude. In order to obtain images of high quality and clarity, allowable thermal deformations of any point on a mirror must be less than 1 micron. Initial estimates indicate that this corresponds to a temperature variation of much less than 1 deg through the thickness of the mirror. Therefore, a lunar telescope design will most probably include active thermal control, a means of controlling the shape of the mirrors, or a combination of both systems. Historically, the design of a complex vehicle was primarily a sequential process in which the basic structure was defined without concurrent detailed analyses or other subsystems. The basic configuration was then passed to the different teams responsible for each subsystem, and their task was to produce a workable solution without requiring major alterations to any principal components or subsystems. Consequently, the final design of the vehicle was not always the most efficient, owing to the fact that each subsystem design was partially constrained by the previous work. This procedure was necessary at the time because the analysis process was extremely time-consuming and had to be started over with each significant alteration of the vehicle. With recent advances in the power and capacity of small computers, and the parallel development of powerful software in structural, thermal, and control system analysis, it is now possible to produce very detailed analyses of intermediate designs in a much shorter period of time. The subsystems can thus be designed concurrently, and alterations in the overall design can be quickly adopted into each analysis; the design becomes an iterative process in which it is much easier to experiment with new ideas, configurations, and components. Concurrent engineering has the potential to produce efficient, highly capable designs because the effect of one subystem on another can be assessed in much more detail at a very early point in the program. The research program consisted of several tasks: scale a prototype telescope assembly to a 1 m aperture, develop a model of the telescope assembly by using finite element (FEM) codes that are available on site, determine structural deflections of the mirror surfaces due to the temperature variations, develop a prototype control system to maintain the proper shape of the optical elements, and most important of all, demonstrate the concurrent engineering approach with this example. In addition, the software used for the finite element models and thermal analysis was relatively new within the Program Development Office and had yet to be applied to systems this large or complex; understanding the software and modifying it for use with this project was also required. The I-DEAS software by Structural Dynamics Research Corporation (SDRC) was used to build the finite element models, and TMG developed by Maya Heat Transfer Technologies, Ltd. (which runs as an I-DEAS module) was used for the thermal model calculations. All control system development was accomplished with MATRIX(sub X) by Integrated Systems, Inc.

Thompson, Roger C.↗

Revealing latent pole and zone line information in atom probe detector maps using crystallographically correlated metrics

Poles and zone lines observed within atom probe field evaporation images are useful for a range of atom probe crystallography studies, including calibration of the reconstruction and crystallographic characterisation of microstructural features such as grain boundaries. However, this information is not always readily apparent. Techniques for plotting crystallographically correlated metrics contained within atom probe data to enhance pole and zone line contrast across the detector space are developed. This includes consideration of the electric field, molecular ions, lattice structure retained within the reconstruction, specific elemental species, the number of pulses between detection events, and the lateral distance between sequential detection events. These approaches are then applied to experimental atom probe tomography datasets on technically pure Al, nanocrystalline Al, highly doped Si, and additively manufactured Inconel 738, Haynes 282, and Ti–6Al–4V. The results facilitate the extension of atom probe crystallography studies to a broader range of crystalline datasets where crystallographic information is not readily apparent from existing methods, as well as a deeper understanding of field evaporation behaviour during an atom probe experiment.

47 OTHER INSTRUMENTATION↗

Designing workflows for materials characterization

Experimental science is enabled by the combination of synthesis, imaging, and functional characterization organized into evolving discovery loop. Synthesis of new material is typically followed by a set of characterization steps aiming to provide feedback for optimization or discover fundamental mechanisms. However, the sequence of synthesis and characterization methods and their interpretation, or research workflow, has traditionally been driven by human intuition and is highly domain specific. Here, we explore concepts of scientific workflows that emerge at the interface between theory, characterization, and imaging. In this study, we discuss the criteria by which these workflows can be constructed for special cases of multiresolution structural imaging and functional characterization, as a part of more general material synthesis workflows. Some considerations for theory–experiment workflows are provided. We further pose that the emergence of user facilities and cloud labs disrupts the classical progression from ideation, orchestration, and execution stages of workflow development. To accelerate this transition, we propose the framework for workflow design, including universal hyperlanguages describing laboratory operation, ontological domain matching, reward functions and their integration between domains, and policy development for workflow optimization. These tools will enable knowledge-based workflow optimization; enable lateral instrumental networks, sequential and parallel orchestration of characterization between dissimilar facilities; and empower distributed research.

36 MATERIALS SCIENCE↗

Initial Closed Operation of the CELSS Test Facility Engineering Development Unit

As part of the NASA Controlled Ecological Life Support System (CELSS) Program, a CELSS Test Facility (CTF) is being planned for installation on the Space Station. The CTF will be used to provide data on the productivity and efficiency of a variety of CELSS higher plant crops grown sequentially from seed to harvest in the microgravity environment of the Space Station. Stringent environmental control will be maintained while fundamental crop productivity issues, such as carbon dioxide uptake and oxygen production rates, water transpiration rates, and biomass accumulation rates are obtained for comparison with ground-based data. In order to obtain an early realistic determination of the subsystem and system requirements necessary to provide the appropriate environmental conditions specified for CTF crop productivity experiments, an Engineering Development Unit (EDU) has been constructed and is undergoing initial operational testing at NASA Ames Research Center. The EDU is a ground-based testbed which will be used to characterize the integrated performance of major subsystem technologies, to evaluate hardware candidates and control strategies required for the CTF, and to further define the ability to meet CTF requirements within present Space Station constraints. This paper describes the initial closed operational testing of the EDU. Measured performance data are compared with the specified functional requirements and results from initial closed testing are presented. Plans for future science and technology testing are discussed.

Kliss, Mark↗

Overset meshes for incompressible flows: On preserving accuracy of underlying discretizations

This study on overset meshes for incompressible-flow simulations is motivated by accurate prediction of wind farm aerodynamics involving large motions and deformations of components with complex geometry. Specifically, using first-order hyperbolic and elliptic equation proxies for the incompressible Navier-Stokes (NS) equations, we investigate the influence of information exchange between overset meshes on numerical performance where the underlying discretization is second-order accurate. The first aspect of information exchange surrounds interpolation of solution where we examine Lagrange and point-cloud-based interpolation for creating constraint equations between overset meshes. To maintain overall second-order accuracy, higher-order interpolation is required for elliptic problems, but linear interpolation is sufficient for hyperbolic problems in first-order form. Higher-order point-cloud-based interpolation provides a pathway to maintaining accuracy in unstructured meshes, but at higher complexity. The second aspect of information exchange focuses on comparing the approaches of overset single system (OSS) and overset Additive Schwarz (OAS) for coupling the linear systems of the overlapping meshes. While the former involves a single linear system, in the latter the discrete linear systems are solved separately, and solving the global system is accomplished through outer iterations and sequential information exchange in a Jacobi fashion. For the test cases studied, accuracy for hyperbolic problems is maintained by performing two outer iterations, whereas many outer iterations are required for elliptic systems. The order-of-accuracy studies explored here are critical for verifying the overset-mesh coupling algorithms used in engineering simulations. Accuracy of these simulations themselves is, however, quantified using engineering quantities of interest such as drag, power, etc. Consequently, we conclude with numerical experiments using NS equations for incompressible flows where we show that linear interpolation and few outer iterations are sufficient for achieving asymptotic convergence of engineering quantities of interest.

97 MATHEMATICS AND COMPUTING↗

Restoring Distribution System Under Renewable Uncertainty Using Reinforcement Learning

Distributed energy resources (DERs) in distribution systems, including renewable generation, micro-turbine, and energy storage, can be used to restore critical loads following extreme events to increase grid resiliency. However, properly coordinating multiple DERs in the system for multi-step restoration process under renewable uncertainty and fuel availability is a complicated sequential optimal control problem. Due to its capability to handle system non-linearity and uncertainty, reinforcement learning (RL) stands out as a potentially powerful candidate in solving complex sequential control problems. Moreover, the offline training of RL provides excellent action readiness during online operation, making it suitable to problems such as load restoration, where in-time, correct and coordinated actions are needed. In this study, a distribution system prioritized load restoration based on a simplified single-bus system is studied: with imperfect renewable generation forecast, the performance of an RL controller is compared with that of a deterministic model predictive control (MPC). Our experiment results show that the RL controller is able to learn from experience, adapt to the imperfect forecast information and provide a more reliable restoration process when compared with the baseline controller.

61 RADIATION PROTECTION AND DOSIMETRY↗

Restoring Distribution System Under Renewable Uncertainty Using Reinforcement Learning: Preprint

Distributed energy resources (DER) in distribution systems, including renewable generation, micro-turbine, and energy storage, can be used to restore critical loads following extreme events to increase grid resiliency. However, properly coordinating multiple DERs in the system for multi-step restoration process under renewable uncertainty and fuel availability is a complicated sequential optimal control problem. Due to its capability to handle system non-linearity and uncertainty, reinforcement learning (RL) stands out as a potentially powerful candidate in solving complex sequential control problems. Moreover, the offline training of RL provides excellent action readiness during online operation, making it suitable to problems such as load restoration, where in-time, correct and coordinated actions are needed. In this study, a distribution system prioritized load restoration based on a simplified single-bus system is studied: with imperfect renewable generation forecast, the performance of an RL controller is compared with that of a deterministic model predictive control (MPC). Our experiment results show that the RL controller is able to learn from experience, adapt to the imperfect forecast information and provide a more reliable restoration process when compared with the baseline MPC controller.

61 RADIATION PROTECTION AND DOSIMETRY↗

Restoring Distribution System Under Renewable Uncertainty Using Reinforcement Learning

Distributed energy resources (DER) in distribution systems, including renewable generation, micro-turbine, and energy storage, can be used to restore critical loads following extreme events to increase grid resiliency. However, properly coordinating multiple DERs in the system for multi-step restoration process under renewable uncertainty and fuel availability is a complicated sequential optimal control problem. Due to its capability to handle system non-linearity and uncertainty, reinforcement learning (RL) stands out as a potentially powerful candidate in solving complex sequential control problems. Moreover, the offline training of RL provides excellent action readiness during online operation, making it suitable to problems such as load restoration, where in-time, correct and coordinated actions are needed. In this study, a distribution system prioritized load restoration based on a simplified single-bus system is studied: with imperfect renewable generation forecast, the performance of an RL controller is compared with that of a deterministic model predictive control (MPC). Our experiment results show that the RL controller is able to learn from experience, adapt to the imperfect forecast information and provide a more reliable restoration process when compared with the baseline MPC controller.

61 RADIATION PROTECTION AND DOSIMETRY↗

Adoption of ROOT RNTuple for the next main event data storage technology in the ATLAS production framework Athena

Since the start of LHC in 2008, the ATLAS experiment has relied on ROOT to provide storage technology for all its processed event data. Internally, ROOT files are organized around TTree structures that are capable of storing complex C++ objects. The capabilities of TTrees developed over the years and are now offering support for advanced concepts like polymorphism, schema evolution and user defined collections and ATLAS makes use of these features to handle its EDM. But some original TTrees concepts, like the POSIX file model and sequential writing, remain unchanged since the beginning and could be an obstacle to achieving the performance required for High Luminosity LHC. With the HL-LHC performance goals in mind, the ROOT project developed a new storage format - the RNTuple. RNTuple, with its accompanying user API, is now in the final development stage and is planned to be production-ready at the end of 2024. Soon after that, the TTree will become a legacy format. ATLAS intends to have its main Event processing framework Athena ready to use RNTuple in the production environment as early as possible. The work on adopting RNTuple as another ROOT storage technology in Athena started already in 2021 and is now nearly complete. Although the initial goal was to focus on derived-AOD products (PHYS and PHYSLITE), with a little added effort all ATLAS data products: RDO, HITS, ESD, AOD and DAOD can be now stored in RNTuple format and transparently read back. In this paper we will describe the current state of RNTuple adoption in the Athena framework and explain the ATLAS EDM requirements that had to be met on the ROOT side to successfully integrate both environments. We will demonstrate the ability to run standard ATLAS production workflows, based on RNTuple as the Event data storage technology, and point out key advantages of the new format.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Gaming the beamlines—employing reinforcement learning to maximize scientific outcomes at large-scale user facilities

Abstract Beamline experiments at central facilities are increasingly demanding of remote, high-throughput, and adaptive operation conditions. To accommodate such needs, new approaches must be developed that enable on-the-fly decision making for data intensive challenges. Reinforcement learning (RL) is a domain of AI that holds the potential to enable autonomous operations in a feedback loop between beamline experiments and trained agents. Here, we outline the advanced data acquisition and control software of the Bluesky suite, and demonstrate its functionality with a canonical RL problem: cartpole. We then extend these methods to efficient use of beamline resources by using RL to develop an optimal measurement strategy for samples with different scattering characteristics. The RL agents converge on the empirically optimal policy when under-constrained with time. When resource limited, the agents outperform a naive or sequential measurement strategy, often by a factor of 100%. We interface these methods directly with the data storage and provenance technologies at the National Synchrotron Light Source II, thus demonstrating the potential for RL to increase the scientific output of beamlines, and layout the framework for how to achieve this impact.

36 MATERIALS SCIENCE↗

Search for new physics in the τ lepton plus missing transverse momentum final state in proton-proton collisions at $ \sqrt{s}$ = 13 TeV

A search for physics beyond the standard model (SM) in the final state with a hadronically decaying tau lepton and a neutrino is presented. This analysis is based on data recorded by the CMS experiment from proton-proton collisions at a center-of-mass energy of 13 TeV at the LHC, corresponding to a total integrated luminosity of 138 fb$^{–1}$. The transverse mass spectrum is analyzed for the presence of new physics. No significant deviation from the SM prediction is observed. Limits are set on the production cross section of a W' boson decaying into a tau lepton and a neutrino. Lower limits are set on the mass of the sequential SM-like heavy charged vector boson and the mass of a quantum black hole. Upper limits are placed on the couplings of a new boson to the SM fermions. Constraints are put on a nonuniversal gauge interaction model and an effective field theory model. For the first time, upper limits on the cross section of t-channel leptoquark (LQ) exchange are presented. These limits are translated into exclusion limits on the LQ mass and on its coupling in the t-channel. The sensitivity of this analysis extends into the parameter space of LQ models that attempt to explain the anomalies observed in B meson decays. The limits presented for the various interpretations are the most stringent to date. Additionally, a model-independent limit is provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Identification of $^{3}$He–$^{3}$H clusters in the $^{6}$Li+$^{89}$Y experiment using particle-$\gamma$ coincidence measurement

The 6 Li+ 89 Y experiment was performed to explore the reaction mechanism induced by a weakly bound nucleus 6 Li and its cluster configuration. Here, the particle-$\gamma$ coincidence method was used to identify the different reaction channels. The $\gamma$-rays coincident with 3 He/ 3 H indicate that the 3 H/ 3 He stripping reaction plays a significant role in the formation of Zr/Nb isotopes. The obtained results support the existence of a 3 He- 3 H cluster in 6 Li. Direct and sequential transfer reactions are adequately discussed, and the FRESCO code is used to perform precise finite-range cyclic redundancy check calculations. In the microscopic calculation, direct cluster transfer is more predominant than sequential transfer in 3 H transfer. However, the direct cluster transfer is of comparable magnitude to the sequential transfer in the 3 He transfer.

CRC calculations↗

An advisory system for predicting and resolving airspace violations based on four-dimensional guidance techniques

New heuristics are integrated with four-dimensional guidance techniques developed by NASA in order to automate the prediction and resolution of airspace violations, and three rules are derived to reduce the amount of computation time for conflict detection. Controller experience has been used to establish techniques for resolving potential conflicts including speed control, altitude maneuvers, and horizontal flight maneuvers. Current aircraft states, flight plans, and extrapolation of aircraft trajectories are used to synthesize four-dimensional trajectories, and the state of the air traffic and the interaction between aircraft are projected into the future using the four-dimensional algorithms. The situation is immediately updated to incorporate any new information. Potential conflicts among multiple aircraft are resolved by fast sequential resolution of potential conflicts between aircraft pairs, one at a time.

Lee, Homer Q.↗