Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “dynamic data collection”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

SNS: A Solution-Based Nonlinear Subspace Method for Time-Dependent Model Order Reduction

Several reduced order models have been successfully developed for nonlinear dynamical systems. To achieve a considerable speed-up, a hyper-reduction step is needed to reduce the computational complexity due to nonlinear terms. Many hyper-reduction techniques require the construction of nonlinear term basis, which introduces a computationally expensive offline phase. A novel way of constructing nonlinear term basis within the hyper-reduction process is introduced. In contrast to the traditional hyper-reduction techniques where the collection of nonlinear term snapshots is required, the SNS method avoids collecting the nonlinear term snapshots. Instead, it uses the solution snapshots that are used for building a solution basis, which enables avoiding an extra data compression of nonlinear term snapshots. As a result, the SNS method provides a more efficient offline strategy than the traditional model order reduction techniques, such as the DEIM, GNAT, and ST-GNAT methods. The SNS method is theoretically justified by the conforming subspace condition and the subspace inclusion relation. It is useful for model order reduction of large-scale nonlinear dynamical problems to reduce the offline cost. It is especially useful for ST-GNAT that has shown promising results, such as a good accuracy with a considerable online speed-up for hyperbolic problems in a recent paper by Choi and Carlberg [SIAM J. Sci. Comput., 41 (2019), pp. A26--A58], because ST-GNAT involves an expensive offline cost related to collecting nonlinear term snapshots. Error analysis for the SNS method is presented. Numerical results support that the accuracy of the solution from the SNS method is comparable to the traditional methods and a considerable speed-up (i.e., a factor of two to a hundred) is achieved in the offline phase.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Time-resolved K α spectroscopy measurements of hot-electron equilibration dynamics in thin-foil solid targets: Collisional and collective effects

Time-resolved K α spectroscopy measurements from high-intensity laser interactions with thin-foil solid targets are reviewed. Thin Cu foils were irradiated with 1- to 10-J, 1-ps pulses at focused intensities from 10 18 to 10 19 W/cm 2 . The experimental data show K α -emission pulse widths from 3 to 6 ps, increasing with laser intensity. The time-resolved K α -emission data are compared to a hot-electron transport and K α -production model that includes collisional electron-energy coupling, resistive heating, and electromagnetic field effects. The experimental data show good agreement with the model when a reduced ponderomotive scaling is used to describe the initial mean hot-electron energy over the relevant intensity range.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2004

Experimentation Toward the Analysis of Gear Noise Sources Controlled by Sliding Friction and Surface Roughness

In helicopters and other rotorcraft, the gearbox is a major source of noise and vibration (N&V). The two N&V excitation mechanisms are the relative displacements between mating gears (transmission errors) and the friction associated with sliding between gear teeth. Historically, transmission errors have been minimized via improved manufacturing accuracies and tooth modifications. Yet, at high torque loads, noise levels are still relatively high though transmission errors might be somewhat minimal. This suggests that sliding friction is indeed a dominant noise source for high power density rotorcraft gearboxes. In reality, friction source mechanism is associated with surface roughness, lubrication regime properties, time-varying friction forces/torques and gear-mesh interface dynamics. Currently, the nature of these mechanisms is not well understood, while there is a definite need for analytical tools that incorporate sliding resistance and surface roughness, and predict their effects on the vibro- acoustic behavior of gears. Toward this end, an experiment was conducted to collect sound and vibration data on the NASA Glenn Gear-Noise Rig. Three iterations of the experiment were accomplished: Iteration 1 tested a baseline set of gears to establish a benchmark. Iteration 2 used a gear-set with low surface asperities to reduce the sliding friction excitation. Iteration 3 incorporated low viscosity oil with the baseline set of gears to examine the effect of lubrication. The results from this experiment will contribute to a two year project in collaboration with the Ohio State University to develop the necessary mathematical and computer models for analyzing geared systems and explain key physical phenomena seen in experiments. Given the importance of sliding friction in the gear dynamic and vibro-acoustic behavior of rotorcraft gearboxes, there is considerable potential for research & developmental activities. Better models and understanding will lead to quiet and reliable gear designs, as well as the selection of optimal manufacturing processes.

Asnani, Vivake M.↗
NASA NTRSDate not supplied

Soyuz Landing Risk Characterization

INTRODUCTION United States On-orbit Segment (USOS) astronauts have been returning to Earth from the International Space Station (ISS) aboard the Russian Soyuz vehicle since 2003. The energetics associated with Soyuz landings are comparable to our next generation of US space vehicles (Orion, Crew Dragon, and Starliner). Soyuz also lands crew in a similar state of spaceflight deconditioning that is anticipated using the future vehicles. A number of injuries have now been observed during these Soyuz landings. Currently it is unknown how Soyuz landing accelerations and the numbers and types of associated injuries relate to the new occupant protection requirements levied upon future space vehicles. Understanding this relationship will allow better quantification of the risk of injury for future spacecraft designs. METHODS An estimate of injury occurrence during Soyuz landings has been determined using data contained in NASA flight medicine databases and supplemented with data collected from crewmembers and flight surgeons. At the time of this abstract, 96 USOS astronauts have returned to Earth in the Soyuz (59 US, 31 International Partner, and 6 spaceflight participants). Of that total, data from 80 individual crew landings has been collected through this study as of 2021. Injuries are classified either as contusions/abrasions, Class I (minor, no medical follow-up), Class II (moderate, medical follow-up necessary), Class III (severe), or Class IV (life threatening). Current NASA occupant protection standards are primarily based on the Multi-axial Dynamic Response Index (MDRI), which is a simple lumped-parameter spring, mass, damper model tuned to human impact responses in three orthogonal axes. RESULTS Using what is known about Soyuz landing dynamics from airborne and drop test data, the MDRI predicts essentially no Class IV or III injuries, < 1% Class II injuries, and < 5% Class I injuries. Approximately one-third of all USOS crewmembers for whom data has been gathered have suffered some sort of injury related to landing in the Soyuz vehicle. Most of these injuries fall into the contusion/abrasion category (21.3 %) (n.b. This is the percent for whom contusion/abrasion was the worst injury. Those with class I or II injuries typically also received contusions/abrasions). Class I injuries have been sustained by 5.0% of all crew, and Class II injuries have been observed in 3.8%. No Class III or IV injuries have been sustained to date. Forty-three injuries have been documented, with some crewmembers sustaining more than one injury in a single landing. The knee was the most likely area of injury (n=9), followed by the back (n=8), then the arm (n=7). CONCLUSION Soyuz landing dynamics are the most comparable analog environment for the anticipated loads associated with Orion and commercial crew vehicle landings. The MDRI under predicts the percentage of Class II injuries experienced during Soyuz landings, but it is better at predicting Class I injury occurrences. However, if contusions/abrasions are included in the minor injury Class I category, then the MDRI vastly under predicts those injuries as well. Given this data, it is important to re-evaluate the expected injury rates for future vehicles and work toward improving the predictive tools for spaceflight use. Spaceflight deconditioning may account for some of the under prediction, and work is ongoing to assess the relationship between landing injuries and impact tolerance changes due to spaceflight deconditioning. Future work includes expanding this study to involve private space missions on new vehicles to better characterize the effects of time in flight, suit and seat design, and vehicle dynamics.

N Newby↗
DOE OSTI2022

Use of a Compliant Tether to Decouple Observation Buoy Motion for Auxiliary Wave Power

With the growth of the Blue Economy, the volume of data collection within the ocean environment has been rapidly increasing. Larger numbers of oceanographic, meteorological, and floating Light Detection And Ranging (LiDAR) buoys have been collecting high fidelity measurements while pushing against power budget limits. Power limitations lead to infrequent transmission of reduced data sets or recording data to local storage that must be physically collected when the buoy is serviced. Triton Systems, Inc. and its partners are developing a retrofittable wave energy converter (WEC) to provide auxiliary power to these observation buoys to increase mission duration and power budget, improve reliability, and reduce the need for service trips. One of the greatest challenges has been developing a method to interface Triton's WEC with these buoys without impacting measurement fidelity. This is especially critical for inertial wave and LiDAR wind measurements collected with sensors that could be adversely affected by additional buoy dynamics introduced by an integrated WEC. To address this, Triton and EOM Offshore developed a compliant tether to pair an observation buoy with a floating WEC while decoupling relative motion. Based on EOM's proven stretch hose technology, this compliant tether transmits power and data between the buoy-WEC system. In conclusion, modeling shows that the system has the potential to minimally adversely affect oceanographic, meteorological, wind resource characterization, and other measurements, with future testing scheduled to validate modeling efforts.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Observational Capabilities to Capture Water Cycle Event Dynamics and Impacts in the Age of AI

This whitepaper is responsive to focal area (1) Data acquisition and assimilation enabled by machine learning (ML), Artificial Intelligence (AI), and advanced methods. Here we describe how Earth observations specific to water cycle disturbances can be collected in parallel with and integrated into future model development, and make use of the latest technologies other than AI/ ML such as 5G/satellite, edge computing, big data technologies, and cloud computing.

58 GEOSCIENCES↗
NASA NTRSDate not supplied

Soyuz Landing Risk Characterization

INTRODUCTION United States On-orbit Segment (USOS) astronauts have been returning to Earth from the International Space Station (ISS) aboard the Russian Soyuz vehicle since 2003. The energetics associated with Soyuz landings are comparable to our next generation of US space vehicles (Orion, Crew Dragon, and Starliner). Soyuz also lands crew in a similar state of spaceflight deconditioning that is anticipated using the future vehicles. A number of injuries have now been observed during these Soyuz landings. Currently it is unknown how Soyuz landing accelerations and the numbers and types of associated injuries relate to the new occupant protection requirements levied upon future space vehicles. Understanding this relationship will allow better quantification of the risk of injury for future spacecraft designs. METHODS An estimate of injury occurrence during Soyuz landings has been determined using data contained in NASA flight medicine databases and supplemented with data collected from crew members and flight surgeons. At the time of this abstract, 96 USOS astronauts have returned to Earth in the Soyuz (59 US, 31 International Partner, and 6 spaceflight participants). Of that total, data from 80individual crew landings has been collected through this study as of September 2023. Injuries are classified either as contusions/abrasions, Class I (minor, no medical follow-up), Class II (moderate, medical follow-up necessary), Class III (severe), or Class IV (life threatening). Current NASA occupant protection standards are primarily based on the Multi-axial Dynamic Response Index (MDRI), which is a simple lumped-parameter spring, mass, damper model tuned to human impact responses in three orthogonal axes. RESULTS Using what is known about Soyuz landing dynamics from airborne and drop test data, the MDRI predicts essentially no Class IV or III injuries, < 1% Class II injuries, and < 5% Class I injuries. Approximately one-third of all USOS crewmembers for whom data has been gathered have suffered some sort of injury related to landing in the Soyuz vehicle. Most of these injuries fall into the contusion/abrasion category (21.3%) (n.b. This is the percent for whom contusion/abrasion was the worst injury. Those with class I or II injuries typically also received contusions/abrasions). Class I injuries have been sustained by 5.0% of all crew, and Class II injuries have been observed in 3.8%. No Class III or IV injuries have been sustained to date. Forty-three injuries have been documented, with some crewmembers sustaining more than one injury in a single landing. The knee was the most likely area of injury (n=9), followed by the back (n=8), then the arm (n=7). CONCLUSION Soyuz landing dynamics are the most comparable analog environment for the anticipated loads associated with Orion and commercial crew vehicle landings. The MDRI under predicts the percentage of Class II injuries experienced during Soyuz landings, but it is better at predicting Class I injury occurrences. However, if contusions/abrasions are included in the minor injury Class I category, then the MDRI vastly under predicts those injuries as well. Given this data, it is important to re-evaluate the expected injury rates for future vehicles and work toward improving the predictive tools for spaceflight use. Spaceflight deconditioning may account for some of the under prediction, and work is ongoing to assess the relationship between landing injuries and impact tolerance changes due to spaceflight deconditioning. Future work includes expanding this study to involve private space missions on new vehicles to better characterize the effects of time in flight, suit and seat design, and vehicle dynamics.

N Newby↗
NASA NTRS2017

Juno Gravity Science: Preparing for Data Collection at Jupiter

One of the primary goals of the Juno mission is to investigate Jupiter’s interior by mapping its gravitational field with the gravity science instrument. The Juno spacecraft has two radio science components that comprise the gravity science instrument: the X-band telecommunications system for a X-up/X-down link and a Ka-band Translator for a Ka-up/Ka-down link. The Deep Space Network’s DSS-25 beam waveguide antenna at the Goldstone Deep Space Communications Complex in California provides the X- and Ka-band uplink alongside an Advanced Water Vapor Radiometer to calibrate tropospheric effects. X-band and Ka-band downlink data are collected with both open-loop and closed-loop receivers located at the complex. Utilization of Ka-band provides scientific benefit to the Doppler measurements, but also adds operational challenges. Pointing of the uplink and downlink Ka-band signals requires additional systems to be calibrated and operated by the Deep Space Network; and the higher frequency of Ka-band means the signal dynamics are increased by a factor of four over X-band signals. Due to the spacecraft’s elliptical orbit and 4000 kilometer perijove altitude, it accelerates at an extreme rate as it approaches Jupiter, inducing large dynamic ranges in Doppler range of approximately 6 MHz over 3 hours at Ka-band. After the installation of a new Ka-band transmitter at DSS-25 for Juno was completed in 2015, end-to-end testing was conducted to ensure readiness for operations at Jupiter and provide an initial assessment of the performance. Cruise testing was conducted in the same operational configuration that the system will be used in during perijove passes. Processed open-loop data yielded uncalibrated Doppler residuals of 1.9 mHz at X-band and 6.0 mHz at Ka-band with 5-second compression time. Conduction of these tests has prepared the instrument and the operations team for science data collection during the science phase of the mission.

Buccino, Dustin↗
DOE OSTI2021

State-of-the-art of data collection, analytics, and future needs of transmission utilities worldwide to account for the continuous growth of sensing data

Nowadays, transmission system operators require higher degree of observability in real-time to gain situational awareness and improve the decision-making process to guarantee a safe and reliable operation. Digitalization of energy systems allows utilities to monitor the system dynamic performance in real-time at fast time scales. The use of such technologies has unlocked new opportunities to introduce new data driven algorithms for improving the stability assessment and control of the system. Motivated by these challenges, a group of experts have worked together to highlight and establish a baseline set of these common concerns, which can be used as motivation to propose innovative analytics and data-driven solutions. In this document, the results of a survey on 10 transmission system operators around the world are presented and it aims to understand the current practices of the participating companies, in terms of data acquisition, handling, storage, modelling and analytics. The overall objective of this document is to capture the actual needs from the interviewed utilities, thereby laying the groundwork for setting valid assumptions for the development of advanced algorithms in this field.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRSDate not supplied

Soyuz Landing Risk Characterization

INTRODUCTION United States On-orbit Segment (USOS) astronauts have been returning to Earth from the International Space Station (ISS) aboard the Russian Soyuz vehicle since 2003. The energetics associated with Soyuz landings are comparable to our next generation of US space vehicles (Orion, Crew Dragon, and Starliner). Soyuz also lands crew in a similar state of spaceflight deconditioning that is anticipated using the future vehicles. A number of injuries have now been observed during these Soyuz landings. Currently it is unknown how Soyuz landing accelerations and the numbers and types of associated injuries relate to the new occupant protection requirements levied upon future space vehicles. Understanding this relationship will allow better quantification of the risk of injury for future spacecraft designs. METHODS An estimate of injury occurrence during Soyuz landings has been determined using data contained in NASA flight medicine databases and supplemented with data collected from crewmembers and flight surgeons. At the time of this abstract, 96 USOS astronauts have returned to Earth in the Soyuz (59 US, 31 International Partner, and 6 spaceflight participants). Of that total, data from 80 individual crew landings has been collected through this study as of September 2023. Injuries are classified either as contusions/abrasions, Class I (minor, no medical follow-up), Class II (moderate, medical follow-up necessary), Class III (severe), or Class IV (life threatening). Current NASA occupant protection standards are primarily based on the Multi-axial Dynamic Response Index (MDRI), which is a simple lumped-parameter spring, mass, damper model tuned to human impact responses in three orthogonal axes. RESULTS Using what is known about Soyuz landing dynamics from airborne and drop test data, the MDRI predicts essentially no Class IV or III injuries, < 1% Class II injuries, and < 5% Class I injuries. Approximately one-third of all USOS crewmembers for whom data has been gathered have suffered some sort of injury related to landing in the Soyuz vehicle. Most of these injuries fall into the contusion/abrasion category (21.3 %) (n.b. This is the percent for whom contusion/abrasion was the worst injury. Those with class I or II injuries typically also received contusions/abrasions). Class I injuries have been sustained by 5.0% of all crew, and Class II injuries have been observed in 3.8%. No Class III or IV injuries have been sustained to date. Forty-three injuries have been documented, with some crewmembers sustaining more than one injury in a single landing. The knee was the most likely area of injury (n=9), followed by the back (n=8), then the arm (n=7). CONCLUSION Soyuz landing dynamics are the most comparable analog environment for the anticipated loads associated with Orion and commercial crew vehicle landings. The MDRI under predicts the percentage of Class II injuries experienced during Soyuz landings, but it is better at predicting Class I injury occurrences. However, if contusions/abrasions are included in the minor injury Class I category, then the MDRI vastly under predicts those injuries as well. Given this data, it is important to re-evaluate the expected injury rates for future vehicles and work toward improving the predictive tools for spaceflight use. Spaceflight deconditioning may account for some of the under prediction, and work is ongoing to assess the relationship between landing injuries and impact tolerance changes due to spaceflight deconditioning. Future work includes expanding this study to involve private space missions on new vehicles to better characterize the effects of time in flight, suit and seat design, and vehicle dynamics.

P Greenhalgh↗
NASA NTRS2012

International Space Station Modal Correction Analysis

This paper summarizes the on-orbit modal test and the related modal analysis, model validation and correlation performed for the ISS Stage ULF4, DTF S4-1A, October 11,2010, GMT 284/06:13:00.00. The objective of this analysis is to validate and correlate analytical models with the intent to verify the ISS critical interface dynamic loads and improve fatigue life prediction. For the ISS configurations under consideration, on-orbit dynamic responses were collected with Russian vehicles attached and without the Orbiter attached to the ISS. ISS instrumentation systems that were used to collect the dynamic responses during the DTF S4-1A included the Internal Wireless Instrumentation System (IWIS), External Wireless Instrumentation System (EWIS), Structural Dynamic Measurement System (SDMS), Space Acceleration Measurement System (SAMS), Inertial Measurement Unit (IMU) and ISS External Cameras. Experimental modal analyses were performed on the measured data to extract modal parameters including frequency, damping and mode shape information. Correlation and comparisons between test and analytical modal parameters were performed to assess the accuracy of models for the ISS configuration under consideration. Based on the frequency comparisons, the accuracy of the mathematical models is assessed and model refinement recommendations are given. Section 2.0 of this report presents the math model used in the analysis. This section also describes the ISS configuration under consideration and summarizes the associated primary modes of interest along with the fundamental appendage modes. Section 3.0 discusses the details of the ISS Stage ULF4 DTF S4-1A test. Section 4.0 discusses the on-orbit instrumentation systems that were used in the collection of the data analyzed in this paper. The modal analysis approach and results used in the analysis of the collected data are summarized in Section 5.0. The model correlation and validation effort is reported in Section 6.0. Conclusions and recommendations drawn from this analysis are included in Section 7.0.

Fotz[atrocl. Lrostom↗
DOE OSTI2018

Time filtering of event based neutron scattering data: A pathway to study the dynamic structural responses of materials

Time-resolved diffraction has become a vital tool for probing dynamic responses to an applied stimulus. Such experiments traditionally use hardware solutions to histogram measured data into their respective bin. We will show that a major advantage of event-based data acquisition, which time-stamps measured diffraction data with 100 ns accuracy, is much preferred over hardware histogramming of the data by enabling postprocessing for advanced custom binning using a software solution. This approach is made even more powerful by coupling measured diffraction data with metadata about the applied stimuli and material response. In this work, we present a time-filter approach that leverages the power of event-based diffraction collection to reduce stroboscopic data measured over many hours into equally weighted segments that represent subsets of the response to a single cycle of the applied stimulus. We demonstrate this approach by observing ferroelectric/ferroelastic domain wall motion during electric field cycling of BaTiO 3 . Furthermore, the developed approach can readily be expanded to investigate other dynamic phenomena using complex sample environments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Ensemble simulations of inertial confinement fusion implosions

The achievement of inertial confinement fusion ignition on the National Ignition Facility relies on the collection and interpretation of a limited (and expensive) set of experimental data. These data are therefore supplemented with state-of-the-art multi-dimensional radiation-hydrodynamic simulations to provide a better understanding of implosion dynamics and behavior. We present a relatively large number (~4000) of systematically perturbed 2D simulations to probe our understanding of low-mode fuel and ablator asymmetries seeded by asymmetric illumination. We find that Gaussian process surrogate models are able to predict both the total neutron yield and the degradation in performance due to asymmetries. Furthermore, the surrogates are then applied to simulations containing new sources of degradation to quantify the impact of the new source.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Behavioral modeling of on-demand mobility services: general framework and application to sustainable travel incentives

This paper presents a systematic way of understanding and modeling traveler behavior in response to on-demand mobility services. We explicitly consider the sequential and yet inter-connected decision-making stages specific to on-demand service usage. The framework includes a hybrid choice model for service subscription, and three logit mixture models with inter-consumer heterogeneity for the service access, menu product choice and opt-out choice. Different models are connected by feeding logsums. The proposed modeling framework is essential for accounting the impacts of real-time on-demand system's dynamics on traveler behaviors and capturing consumer heterogeneity, thus being greatly relevant for integrations in multi-modal dynamic simulators. The methodology is applied to a case study of an innovative personalized on-demand real-time system which incentivizes travelers to select more sustainable travel options. The data for model estimation is collected through a smartphone-based context-aware stated preference survey. Through model estimation, lower values of time are observed when the respondents opt to use the reward system. The perception of incentives and schedule delay by different population segments are quantified. These results are fundamental in setting the ground for different behavioral scenarios of such a new on-demand system. Here, the proposed methodology is flexible to be applied to model other on-demand mobility services such as ride-hailing services and the emerging mobility as a service.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Modeling of thermal and kinetic processes in non-equilibrium plasma ignition applied to a lean combustion engine

In recent years novel ignition systems have been developed to enable stable and efficient engine operations with lean mixtures. Among them, radio-frequency corona ignition systems create discharges that involve a much wider region compared to traditional spark, and produce non equilibrium plasma with high levels of active radicals and excited species. These devices considerably increase the early flame growth speed and extend stable operating limits. With the aim of expanding the knowledge on high efficiency lean-burn SI engines, this paper investigates and compares the combustion development generated by spark and corona ignitions through computational fluid dynamics, within the Reynolds-Averaged Navier-Stokes framework for turbulence modeling. In order to simultaneously take thermal and chemical effects into account, the Perfectly Stirred Reactor combustion model is used. Experimental data are also collected for validation in an optical access engine, for different mixture levels, from stoichiometric to very lean. Furthermore, the faster burn rate generated by the corona system in the initial stage of the combustion is well predicted by the simulations, in all the relative air-fuel ratio conditions. Remarkably, as the mixture becomes lean, simulations are able to capture the non-linear transition from fast to slow kernel growth, before a self-sustainable flame propagation is established. This correlates very well with the measured engine cyclic variability and the corresponding steep change in the duration of the flame kernel formation. Ultimately, this study highlights the important role of the atomic oxygen, as active radical, in promoting and enhancing the combustion initiated by a corona discharge, in addition to the volumetric ignition effect. By contrast, the validated simulations allow to explain that the high-temperature thermal plasma generated in a traditional spark discharge is insensitive to kinetic aspects.

42 ENGINEERING↗
DOE OSTI2019

Proton Abstraction Mediates Interactions between the Super Photobase FR0-SB and Surrounding Alcohol Solvent

Here, we report on the motional and proton transfer dynamics of the super photobase FR0-SB in the series of normal alcohols C 1 (methanol) through C 8 (n-octanol) and ethylene glycol. Steady-state and time-resolved fluorescence data reveal that the proton abstraction dynamics of excited FR0-SB depend on the identity of the solvent and that the transfer of the proton from solvent to FR0-SB*, forming FR0-HSB+*, fundamentally alters the nature of interactions between the excited molecule and its surroundings. In its unprotonated state, solvent interactions with FR0-SB* are consistent with slip limit behavior, and in its protonated form, intermolecular interactions are consistent with a much stronger interaction of FR0-HSB + * with the deprotonated solvent RO - . Furthermore, we understand the excited state population dynamics in the context of a kinetic model involving a transition state wherein FR0-HSB + * is still bound to the negatively charged alkoxide, prior to solvation of the two charged species. Data acquired in ethylene glycol confirm the hypothesis that the rotational diffusion dynamics of FR0-SB* are largely mediated by solvent viscosity while proton transfer dynamics are mediated by the lifetime of the transition state. Taken collectively, our results demonstrate that FR0-SB* extracts solvent protons efficiently and in a predictable manner, consistent with a ca. three-fold increase in dipole moment upon photoexcitation as determined by ab initio calculations based on the equation-of-motion coupled-cluster theory.

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

Performance Debugging and Tuning of Flash-X with Data Analysis Tools

State-of-the-art multiphysics simulations running on large scale leadership computing platforms have many variables contributing to their performance and scaling behavior. We recently encountered an interesting performance anomaly in Flash-X, a multiphysics multicomponent simulation software, when characterizing its performance behavior on several large-scale HPC platforms. The anomaly was tracked down to the interaction between the use of dynamic allocation of scratch data and data locality in the cache hierarchy. In this paper we present the details of unexpected performance variability of Flash-X, its extensive analysis using the performance measurement tool TAU to collect the data and Python data analysis libraries to explore the data, and our insights from this experience. In this process, we discovered and removed or mitigated two additional performance limiting bottlenecks for performance tuning.

Huck, Kevin↗