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2019 Argonne Leadership Computing Facility Science Report

The Argonne Leadership Computing Facility (ALCF) is a U.S. Department of Energy (DOE) Office of Science User Facility that enables breakthroughs in science and engineering by providing supercomputing resources and expertise to the research community. ALCF computing resources - available to researchers from academia, industry, and government agencies - support large-scale computing projects aimed at solving some of the world’s most complex and challenging scientific problems. Through awards of supercomputing time and support services, the ALCF enables its users to accelerate the pace of discovery and innovation across disciplines.

36 MATERIALS SCIENCE↗

Women in Science: Fermilab cybersecurity analyst Jeny Teheran

With 11 February marking the International Day of Women and Girls in Science, female physicists, engineers and computer scientists from CERN and from Fermilab share their experiences of building a career in science. Jeny Teheran is a security analyst and cybersecurity researcher at Fermi National Accelerator Laboratory. That means keeping up with and taking care of hardware and software vulnerabilities so that the experiments can carry out their science in a secure manner. It's a fast-paced job where you have to come with the best solution you can put in place, right in the moment. "I would recommend this job because it challenges you. It pushes you to be on top of your game. You have to improve your analytical skills; you have to react fast; you have to communicate better." - Jeny says. Jeny came to Fermilab from the Caribbean coast of Colombia. She grew up in a house with few toys but lots of books, and says she has always felt close to science. With a degree in systems and computing engineering, she arrived at Fermilab four years ago as an intern to work on the offline production team for neutrino experiments. A year later, she was hired as a security analyst. "And I'm loving it," she says. Credits: Video production - Fermilab Creative Services Music Copyright: Universal Production Music Astral Light Chevalier Idea originally conceived by Tanya Levshina, Fermilab and Maria Dimou, CERN.

99 GENERAL AND MISCELLANEOUS↗

Development of an electrostatic propulsion engine using sub-micron powders as the reaction mass

Asteroid sample return missions would benefit from development of an improved rocket engine. Chemical rockets achieve their large thrust with high mass consumption rate (dm/dt) but low exhaust velocity; therefore, a large fraction of their total mass is fuel. Present day ion thrusters are characterized by high exhaust velocity, but low dm/dt; thus, they are inherently low thrust devices. However, their high exhausy velocity is poorly matched to typical mission requirements and therefore, wastes energy. A better match would be intermediate between the two forms of propulsion. This could be achieved by electrostatically accelerating solid powder grains, raising the possibility that interplanetary material could be processed to use as reaction mass. An experiment to study the charging properties of sub-micron sized powder grains is described. If a suitable material can be identified, then it could be used as the reaction mass in an electrostatic propulsion engine. The experiment employs a time of flight measurement to determine the exhaust velocity (v) of various negatively charged powder grains that were charged and accelerated in a simple device. The purpose is to determine the charge to mass ratio that can be sustained for various substances. In order to be competitive with present day ion thrusters, a specific impulse (v/g) of 3000 to 5000 seconds is required. Preliminary results are presented. More speculatively, there are some mission profiles that would benefit from collection of reaction mass at the remote asteroid site. Experiments that examine the generation of sub-micron clusters by electrostatic self-disruption of geologically derived material are planned.

Herbert, F.↗

LAROMance Grade 91 Model Integration in NEML2

New reactor designs are targeting higher operating temperatures for increased thermal efficiency when compared to the current fleet of light water reactors. Designing structural components for these high temperature environments with reliable long-term operations requires material models that can accurately capture the deformation mechanisms active in these environments. The LAROMance surrogate material models are based on a database of mechanistic crystal plasticity simulations for high-temperature conditions. Inputs to the LAROMance models reflect the microstructural pedigree of the material, like dislocation densities and precipitate contents. Based on the evolution of these microstructural features, the LAROMance model provides the engineering scale constitutive model response. The LAROMance model was recently parameterized for Grade 91, a high temperature alloy. In the present work, the Grade 91 LAROMance model is implemented in the New Material Model Library, version 2 (NEML2). NEML2 provides a modular way to build material models from smaller blocks and was developed to vectorize the material update to efficiently run on modern computational architectures with graphics processing unit accelerators. NEML2 constitutive models can be used in simulations based on the multiphysics object-oriented simulation environment (MOOSE). This report provides details on the implementation of the Grade 91 LAROMance model in NEML2 and its verification of engineering scale finite element simulations in MOOSE.

42 - ENGINEERING↗

A multi-scale cognitive interaction model of instrument operations at the Linac Coherent Light Source

The Linac Coherent Light Source (LCLS) is the world’s first x-ray free electron laser. It is a scientific user facility operated by the SLAC National Accelerator Laboratory, at Stanford, for the U.S. Department of Energy. As beam time at LCLS is extremely valuable and limited, experimental efficiency—getting the most high quality data in the least time—is critical. Our overall project employs cognitive engineering methodologies with the goal of improving experimental efficiency and increasing scientific productivity at LCLS by refining experimental interfaces and workflows, simplifying tasks, reducing errors, and improving operator safety and stress. Here, in this study, we describe a multi-agent, multi-scale computational cognitive interaction model of instrument operations at LCLS. Our model simulates the aspects of human cognition at multiple cognitive and temporal scales, ranging from seconds to hours, and among agents playing multiple roles, including instrument operator, real time data analyst, and experiment manager. The model can roughly predict impacts stemming from proposed changes to operational interfaces and workflows. Example results demonstrate the model’s potential in guiding modifications to improve operational efficiency. We discuss the implications of our effort for cognitive engineering in complex experimental settings and outline future directions for research. The model is open source, and the videos of the supplementary material provide extensive detail.

47 OTHER INSTRUMENTATION↗

Enhancing Systems Engineering Education Through Case Study Writing

Developing and refining methods for teaching systems engineering is part of Systems Engineering grand challenges and agenda for research in the SE research community. Retention of systems engineering knowledge is a growing concern in the United States as the baby boom generation continues to retire and the faster pace of technology development does not allow for younger generations to gain experiential knowledge through years of practice. Government agencies, including the National Aeronautics and Space Administration (NASA), develop their own curricula and SE leadership development programs to "grow their own" systems engineers. Marshall Space Flight Center (MSFC) conducts its own Center-focused Marshall Systems Engineering Leadership Development Program (MSELDP), a competitive program consisting of coursework, a guest lecture series, and a rotational assignment into an unfamiliar organization engaged in systems engineering. Independently, MSFC developed two courses to address knowledge retention and sharing concerns: Real World Marshall Mission Success course and its Case Study Writers Workshop and Writers Experience. Teaching case study writing and leading students through a hands-on experience at writing a case study on an SE topic can enhance SE training and has the potential to accelerate the transfer of experiential knowledge. This paper is an overview of the pilot experiences with teaching case study writing, its application in case study-based learning, and identifies potential areas of research and application for case study writing in systems engineering education.

Stevens, Jennifer Stenger↗

High-Efficiency VCR Engine with Variable Valve Actuation and New Supercharging Technology

Higher efficiency engines are needed for full size pickup trucks, utility vans and medium duty trucks. The primary objective of the program was to demonstrate the potential for improving the fuel economy of a full-size pickup truck by 40 percent while producing at least 281 horsepower. Commercialization requirements include: 1. High torque values at low vehicle speeds: This capability is needed for accelerating a heavy vehicle from a standstill, accelerating uphill, towing or any combination of these factors. 2. High power output: This capability is needed for accelerating onto a highway or passing at higher speeds. The vehicle may be carrying a heavy load, going uphill and/or towing. 3. Compliance with tailpipe emission regulations: This requirement must be met, and is difficult or costly to attain with diesel engine technology. 4. Low fuel consumption: This capability is needed both for reducing operating costs and to reduce greenhouse gas (GHG) vehicle emissions. The capability is also essential for complying with fuel economy standards. 5. Affordability: The powertrain cost must be consistent with mass market pricing. 6. Engine size and weight: The engine must fit in the existing engine bays. Engine weight must also be minimized. 7. Favorable noise vibration and harshness (NVH): The VCR must not present unique NVH challenges. The current program was successful. The efficiency target was achieved and the engine produced 300 horsepower.

33 ADVANCED PROPULSION SYSTEMS↗

SAMS Acceleration Measurements on MIR

During NASA Increment 3 (September 1996 to January 1997), about 5 gigabytes of acceleration data were collected by the Space Acceleration Measurement System (SAMS) onboard the Russian Space Station, Mir. The data were recorded on 11 optical disks and were returned to Earth on STS-81. During this time, SAMS data were collected in the Priroda module to support the following experiments: the Mir Structural Dynamics Experiment (MiSDE) and Binary Colloidal Alloy Tests (BCAT). This report points out some of the salient features of the microgravity environment to which these experiments were exposed. Also documented are mission events of interest such as the docked phase of STS-81 operations, a Progress engine burn, attitude control thruster operation, and crew exercise. Also included are a description of the Mir module orientations, and the panel notations within the modules. This report presents an overview of the SAMS acceleration measurements recorded by 10 Hz and 100 Hz sensor heads. Variations in the acceleration environment caused by unique activities such as crew exercise and life-support fans are presented. The analyses included herein complement those presented in previous mission summary reports published by the Principal Investigator Microgravity Services (PIMS) group.

Moskowitz, Milton E.↗

A CFD Case Study of a Fan Stage with Split Flow Path Subject to Total Pressure Distortion Inflow

This report is the documentation of the work performed under the Hypersonic Project of the NASA's Fundamental Aeronautics Program. It was funded through Task Number NNC10E444T under GESS-2 Contract NNC06BA07B. The objective of the task is to develop advanced computational tools for the simulation of multi-stage turbomachinery in support of aeropropulsion. This includes work elements in extending the TURBO code and validating the multi-stage URANS (Unsteady Reynolds Averaged Navier Stokes) simulation results with the experimental data. The unsteady CFD (Computation Fluid Dynamics) calculations were performed in full wheel mode with and without screen generated total pressure distortion at the computational inflow boundary, as well as in single passage phase lag mode for uniform inflow. The experimental data were provided by NASA from the single stage RTA (Revolutionary Turbine Accelerator) fan test program.Significant non-uniform flow condition at the fan-face of the aeropropulsion system is frequentlyencountered in many of the advanced aerospace vehicles. These propulsion systems can be eithera podded or an embedded design employed in HWB (Hybrid Wing Body) airframe concept. It isalso a topic of interest in military applications, in which advanced air vehicles have already deployedsome form of embedded propulsion systems in their design because of the requirementsof compact and low observable inlets. Even in the conventional airframe/engine design, the fancould operate under such condition when the air vehicle is undergoing rapid maneuvering action.It is believed that a better understanding of the fan’s aerodynamic and aeromechanical responseto this type of operating condition or off design operation would be beneficial to designing distortiontolerant blades for improved engine operability.The objective for this research is to assess the capability of turbomachinery code as an analysistool in understanding the effects and evaluating the impact of flow distortion on the aerodynamicand aeromechanical performance of the fan in advanced propulsion systems. Results from thetesting of an advanced fan stage released by NASA are available and will be used here for CFDcode validation. The experiment was performed at NASA’s high speed compressor facility aspart of the RTA (Revolutionary Turbine Accelerator) demonstration project, a joint effort ofNASA Glenn Research Center and GE Aircraft Engines in developing an advanced Mach 4TBCC (Turbine Based Combined Cycle) turbofan/ramjet engine for access to space. Part of thetest was to assess the aerodynamic performance and operability of the fan stage under nonuniforminflow condition. Various flow distortion patterns were created at the fan-face by manipulatingsets of screens placed upstream of the wind tunnel. Measurements at the fan-face willprovide the necessary distortion flow information as the inflow boundary condition for the CFDin a full wheel simulation. Therefore the purpose of this work is to demonstrate the NASA supportedmulti-stage turbomachinery code, TURBO [1-5], in the aerodynamic performance analysisof a modern fan design operating under off design condition, and in particular to validate theCFD results with the RTA fan test data.A brief description of the RTA fan rig configuration is given in the next section, explaining onhow flow distortion were measured in the test and constructed for the CFD at the fan-face. It isfollowed by a section summarizing previous CFD work performed at NASA relevant to the currentfan configuration. A short description of the TURBO code is given next, followed by detailsin the computational model of the fan rig, the required computing resources, and the numericalprocedure for the simulations. The CFD results are presented in the discussion section and finallyconcluding remarks are summarized.

Fan Stage↗

Wavelength-dependent photodissociation of iodomethylbutane

Ultrashort XUV pulses of the Free-Electron-LASer in Hamburg (FLASH) were used to investigate laser-induced fragmentation patterns of the prototypical chiral molecule 1-iodo-2-methyl-butane (C 5 H 11 I) in a pump-probe scheme. Ion velocity-map images and mass spectra of optical-laser-induced fragmentation were obtained for subsequent FEL exposure with photon energies of 63 eV and 75 eV. These energies specifically address the iodine 4d edge of neutral and singly charged iodine, respectively. The presented ion spectra for two optical pump-laser wavelengths, i.e., 800 nm and 267 nm, reveal substantially different cationic fragment yields in dependence on the wavelength and intensity. For the case of 800-nm-initiated fragmentation, the molecule dissociates notably slower than for the 267 nm pump. The results underscore the importance of considering optical-laser wavelength and intensity in the dissociation dynamics of this prototypical chiral molecule that is a promising candidate for future studies of its asymmetric nature.

74 ATOMIC AND MOLECULAR PHYSICS↗

Rapid Evaluation of Amine-Functionalized Solvents for Biomass Deconstruction Using High-Throughput Screening and One-Pot Enzymatic Saccharification

Efficient and sustainable pretreatment of lignocellulosic biomass is critical for biofuel and biochemical production, yet its optimization is often hindered by slow, labor-intensive experimental methods. Here, we report the first demonstration of a custom-built, miniaturized, high-throughput screening platform integrated with one-pot enzymatic saccharification, enabling parallel evaluation of solvent type, feedstock, and temperature with minimal material use and high reproducibility. As a proof-of-concept, the HTX platform was used to screen five amine-functionalized solvents, including isopropanolamine, butylamine, N-methylbutylamine, ethanolamine, and ethanolamine acetate across three bioenergy crops (sorghum, poplar, and switchgrass) and pretreatment temperatures ranging from 80 to 140 °C. Vacuum drying successfully removed more than 99% of the solvents from the pretreated biomass, eliminating the need for water washing prior to saccharification. Isopropanolamine and N-methylbutylamine yielded the highest glucose (70–80%) and xylose (58–67%) release, with trends reflecting feedstock recalcitrance. The produced hydrolysates supported robust growth of an engineered strain of the yeast Rhodosporidium toruloides, confirming biocompatibility. This high-throughput platform provides a scalable, feedstock-agnostic framework for rapid pretreatment screening, accelerating solvent–feedstock pairing and process optimization. Its ability to integrate pretreatment, solvent removal, saccharification, and microbial conversion in a miniaturized format offers significant advantages for cost-competitive biorefinery development.

Biomass↗

Prototype Development for MBSE-Driven Digital Environment at Fermilab

Complex projects like Fermilab s accelerators and detectors involve thousands of interdependent components and requirements, making traditional documentation hard to keep consistent and often causing rework. Model-Based Systems Engineering (MBSE) tackles this by representing the system as a digital, queryable model. While widely used in aerospace and safety-critical industries, MBSE adoption has been limited elsewhere due to steep learning curves and high costs. This project investigates how a web-first, low-code MBSE stack can reduce those barriers and offer an accessible, unified source of truth for engineers and physicists.

Valle, Diego Pedro (ORCID:0009000865900663)↗

Natural convection in low-g environments

The present state of knowledge in the area of low-g natural convection is reviewed, taking into account a number of experiments conducted during the Apollo 14, 16, and 17 space flights. Convections due to steady low-g accelerations are considered. Steady g-levels result from spacecraft rotation, gravity gradients, solar wind, and solar pressure. Varying g-levels are produced by engine burns, attitude control maneuvers, and onboard vibrations from machinery or astronaut movement. Thermoacoustic convection in a low-g environment is discussed together with g-jitter convection, surface tension-driven convection, electrohydrodynamics under low-g conditions, phase change convection, and approaches for the control and the utilization of convection in space.

Grodzka, P. G.↗

Scramjet nozzle design and analysis as applied to a highly integrated hypersonic research airplane

The configuration and performance of the propulsion system for the hypersonic research vehicle are discussed. A study of the interactions between propulsion and aerodynamics of the highly integrated vehicle was conducted. The hypersonic research vehicle is configured to test the technology of structural and thermal protection systems concepts and the operation of the propulsion system under true flight conditions for most of the hypersonic flight regime. The subjects considered are: (1) research vehicle and scramjet engine configurations to determine fundamental engine sizing constraints, (2) analytical methods for computing airframe and propulsion system components, and (3) characteristics of a candidate nozzle to investigate vehicle stability and acceleration performance.

Small, W. J.↗

Hypersonic Airbreathing Missile

A hypersonic airbreathing missile using dual mode scramjet engines for propulsion is described. The fuselage is constructed of a material with a high heat sink capacity and is covered with a thermal protective shield and lined with an internal insulating blanket. The engine airframe integration uses the flat lower portion of the lower fuselage to precompress the air entering the scramjet engines. The precompression of air entering the scramjet inlets increases as the angles of attack. This feature results in a highly maneuverable missile which can accelerate as it banks into a turn.

Hunt, J. L.↗

Preliminary scientific rationale for a voyage to a thousand astronomical units

A proposed mission to 1000 astronomical units (TAU) is under study by the Jet Propulsion Laboratory. Launch date for a TAU mission is likely to be well into the first decade of the 21st century. Study of TAU has focused on the technologies required to carry out this ambitious mission and the identification of preliminary scientific rationale for such a deep space flight. A 1-MW nuclear-powered electric propulsion (NEP) system forms the baseline method for achieving the high velocities required. A solar system escape velocity of 106 km/s is needed to propel the TAU vehicle to 1000 AU in 50 years. The NEP system must accelerate the vehicle for about ten years before this velocity is attained because of the extremely low thrust nature of the xenon-fueled ion engines. At the end of the thrusting phase the NEP system is jettisoned to allow the TAU spacecraft and science experiments to coast out to 1000 AU. Another important technology for TAU is advanced optical communication systems, which are envisioned for transmitting science data to Earth. A 1-m optical telescope combined with a 10-W laser transponder can transmit 20 kbps to a 10-m Earth-orbit-based telescope from 1000 AU.

Etchegaray, M. I.↗

Lunar Scout Two spacecraft gravity experiment

Measurement of the gravity field of the Moon has a high science priority because of its implications for the internal structure and thermal history of the Moon, and it has a high priority for future exploration activities because of the influence of lunar gravity on spacecraft navigation and orbit maintenance. The current state of knowledge in the lunar gravity field (and the uncertainty in the knowledge) is based primarily on data accumulated from the Lunar Orbiter and Apollo programs. Data are sparse and emphasize the equatorial band (+/- 30 deg) on the near side of the Moon. There are no tracking data on the far side and only the Lunar Orbiter 5 provides a small amount of high inclination data. A host of gravity models developed from different combinations of tracking data have large discrepancies in their predictions of spacecraft motion and orbit lifetimes. There are also large disagreements in the Mercator projections of the gravity acceleration from each model, especially on the far side, where the contours tend to have no obvious relationship with the local topography. The science and engineering requirements for global gravity field mapping will be satisfied with continuous radio metric tracking of Lunar Scout 1 in a low polar orbit using the Deep Space Network and Lunar Scout 2 in a high elliptical orbit. The gravity field of the Moon will be mapped during the Scout Program using a two spacecraft concept. In the two spacecraft concept, one spacecraft is placed in a high altitude eccentric orbit while the second spacecraft is in a low altitude polar orbit. The gravity experiment requires a radio frequency that will permit two-way Doppler tracking between the spacecraft and the Deep Space Network (DSN). Both spacecraft carry NASA standard transponder systems for data transmission to Earth as well as for tracking and orbit determination. Data sufficient to produce a gravity field map could be acquired within one month with this system.

Cheng, Andrew F.↗

De-Trending Techniques: Methods for Cleaning Questionable Shock Data

Not all zero shifted acceleration data can De-trended using this technique. DC shifts, improper AC coupling, Circuit noise/EMI/EMR, Equivalent RC circuit gain response/Circuit saturation(Slew Rate Limited), fixture grounding and wiring losses can all contribute to bad shock data being recorded. Some data that is zero-shifted or exhibit large instantaneous velocity shifts is inherently bad and a retest is warranted. Clean Acceleration-Time history data can be bad upon examining the Velocity & Displacement profiles. Laser Vibrometers provide a high level of accuracy for pyrotechnic shock testing. Engineering judgment and experience will determine the validity of Shock data.

Grillo, Vincent J.↗