SEARCH · Engineering Papers

Results for “Functional priors”

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.

SourceResearch connectionFrom yearThrough year

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

At least 595 records · Page 33

All sources NASA NTRS DOE OSTI

NASA NTRS1981

Synthetic battery cycling

The use of interactive computer graphics is suggested as an aid in battery system development. Mathematical representations of simplistic but fully representative functions of many electrochemical concepts of current practical interest will permit battery level charge and discharge phenomena to be analyzed in a qualitative manner prior to the assembly and testing of actual hardware. This technique is a useful addition to the variety of tools available to the battery system designer as he bridges the gap between interesting single cell life test data and reliable energy storage subsystems.

Thaller, L. H.↗

NASA NTRS1981

Preliminary Centaur Systems Analysis

The Centaur is stored in the Orbiter payload bay on the Centaur Integrated Support System (CISS). The CISS not only cradles the Centaur prior to deployment but also provides any signal conditioning required to make the Centaur/Orbiter hardwire interfaces compatible. In addition, the CISS provides other Centaur functions such as controlling all the avionics safety features and providing all the helium supplies for tank pressurizations. Problems associated with a Centaur design concept using a transponder and two switchable antennas are defined. Solutions to these problems are presented.

Maronde, R. G.↗

NASA NTRS1997

Space flight and the skeleton: lessons for the earthbound

Loss of bone during extended space flight has long been a concern that could limit the ability of humans to explore the universe. Surprisingly, the available data do not support the concept that weightlessness leads inexorably to a depleted skeleton unable to withstand the stress of a return to a 1-g environment. Nevertheless, some bone loss does occur, especially in those bones most stressed by gravity prior to flight, which provides confirmation of the proposal formulated over a century ago by Julius Wolff that mechanical stress determines the form and function of bone. Although the phenomenon of bone loss with skeletal unloading, whether by space flight or immobilization or just taking a load off your feet (literally) is well established, the mechanisms by which bone senses load and adjusts to it are not so clear. What actually is the stimulus, and what are the sensors? What are the target cells? How do the sensors communicate the message into the cells, and by what pathways do the cells respond? What is the role of endocrine, factors vs. paracrine or autocrine factors in mediating or modulating the response? None of these questions has been answered with certainty, but, as will become apparent in this review, we have some clues directing us to the answers. Although the focus of this review concerns space flight, it seems highly likely that the mechanisms mediating the transmission of mechanical load to changes in bone formation and resorption apply equally well to all forms of disuse osteoporosis and are likely to be the same mechanisms affected by other etiologies of osteoporosis.

unmanned↗

NASA NTRS2006

Elimination of Potential Electrical Stress During EMC (CS01) Testing

This viewgraph presentation reviews possible ways to eliminate electrical stress during Electromagneticic Compatibility (EMC) testing. The presentation reviews tests that have had problems due to electrical stress. On December 5, 1995 Cassini Radar instrument failed a functional test in preparation for EMC conducted susceptibility (CSO 1 ) testing. The instrument power supply did not turn on as required, and failure occurred prior to injection of CS test stimulus. A investigation of the failure was conducted. A PSPICE simulation of Cassini Radar 30V line using the EMC test setup was performed; the result of the simulation was an oscillation on the 30V input of the power supply. In another case: on December 28, 1999 an oscillation occurred on the input power line of the SlRTF Infrared Array Camera (IRAC) while preparing to perform CSOI testing, Resulted in damage to flight hardware. Subsequent to failure, JPL provided GSFC history and corrective action from Cassini Radar CSOI test failure GSFC implemented the same corrective action as JPL, except that the value of the resistor connected across the isolation transformer primary winding is 2.5 ohms instead of 50 ohms. Three recommendations are made: (1) Make EMC test community aware of the problem and potential solutions by presenting papers at major environmental test conferences (2) Include warnings and safeguards in EMC test requirements and procedures (3) Try to convince EMC test equipment suppliers to design a CSOl test fixture similar to fixture shown in the diagram

Cassini radar↗

NASA NTRS2006

Tunable Filter Made From Three Coupled WGM Resonators

A tunable third-order band-pass optical filter has been constructed as an assembly of three coupled, tunable, whispering-gallery-mode resonators similar to the one described in Whispering-Gallery-Mode Tunable Narrow-Band-Pass Filter (NPO-30896), NASA Tech Briefs, Vol. 28, No. 4 (April 2004), page 5a. This filter offers a combination of four characteristics that are desirable for potential applications in photonics: (1) wide real-time tunability accompanied by a high-order filter function, (2) narrowness of the passband, (3) relatively low loss between input and output coupling optical fibers, and (4) a sparse spectrum. In contrast, prior tunable band-pass optical filters have exhibited, at most, two of these four characteristics. As described in several prior NASA Tech Briefs articles, a whispering-gallery-mode (WGM) resonator is a spheroidal, disklike, or toroidal body made of a highly transparent material. It is so named because it is designed to exploit whispering-gallery electromagnetic modes, which are waveguide modes that propagate circumferentially and are concentrated in a narrow toroidal region centered on the equatorial plane and located near the outermost edge. Figure 1 depicts the optical layout of the present filter comprising an assembly of three coupled, tunable WGM resonators. Each WGM resonator is made from a disk of Z-cut LiNbO3 of 3.3-mm diameter and 50-m thickness. The perimeter of the disk is polished and rounded to a radius of curvature of 40 microns. The free spectral range of each WGM resonator is about 13.3 GHz. Gold coats on the flat faces of the disk serve as electrodes for exploiting the electro-optical effect in LiNbO3 for tuning. There is no metal coat on the rounded perimeter region, where the whispering-gallery modes propagate. Light is coupled from an input optical fiber into the whispering-gallery-modes of the first WGM resonator by means of a diamond prism. Another diamond prism is used to couple light from the whispering-gallery-modes of the third WGM resonator to an output optical fiber. The filter operates at a nominal wavelength of 1,550 nm and can be tuned over a frequency range of plus or minus 12 GHz by applying a potential in the range of plus or minus 150 V to the electrodes. The insertion loss (the loss between the input and output coupling optical fibers) was found to be repeatable at 6 dB. The resonance quality factor (Q) of the main sequence of resonator modes was found to be 5 x 10(exp 6), which corresponds to a bandwidth of 30 MHz. The filter can be shifted from one operating frequency to another within a tuning time less than or equal to 30 micro seconds. The transmission curve of the filter at frequencies near the middle of the passband closely approximates a theoretical third-order Butterworth filter profile, as shown in Figure 2.

Savchenkov, Anatoliy↗

NASA NTRS2012

Low-Cost Phased Array Antenna for Sounding Rockets, Missiles, and Expendable Launch Vehicles

A low-cost beamformer phased array antenna has been developed for expendable launch vehicles, rockets, and missiles. It utilizes a conformal array antenna of ring or individual radiators (design varies depending on application) that is designed to be fed by the recently developed hybrid electrical/mechanical (vendor-supplied) phased array beamformer. The combination of these new array antennas and the hybrid beamformer results in a conformal phased array antenna that has significantly higher gain than traditional omni antennas, and costs an order of magnitude or more less than traditional phased array designs. Existing omnidirectional antennas for sounding rockets, missiles, and expendable launch vehicles (ELVs) do not have sufficient gain to support the required communication data rates via the space network. Missiles and smaller ELVs are often stabilized in flight by a fast (i.e. 4 Hz) roll rate. This fast roll rate, combined with vehicle attitude changes, greatly increases the complexity of the high-gain antenna beam-tracking problem. Phased arrays for larger ELVs with roll control are prohibitively expensive. Prior techniques involved a traditional fully electronic phased array solution, combined with highly complex and very fast inertial measurement unit phased array beamformers. The functional operation of this phased array is substantially different from traditional phased arrays in that it uses a hybrid electrical/mechanical beamformer that creates the relative time delays for steering the antenna beam via a small physical movement of variable delay lines. This movement is controlled via an innovative antenna control unit that accesses an internal measurement unit for vehicle attitude information, computes a beam-pointing angle to the target, then points the beam via a stepper motor controller. The stepper motor on the beamformer controls the beamformer variable delay lines that apply the appropriate time delays to the individual array elements to properly steer the beam. The array of phased ring radiators is unique in that it provides improved gain for a small rocket or missile that uses spin stabilization for stability. The antenna pattern created is symmetric about the roll axis (like an omnidirectional wraparound), and is thus capable of providing continuous coverage that is compatible with very fast spinning rockets. For larger ELVs with roll control, a linear array of elements can be used for the 1D scanned beamformer and phased array, or a 2D scanned beamformer can be used with an NxN element array.

Mullinix, Daniel↗

NASA NTRS2014

Straight Ahead in Microgravity

This joint ESA-NASA study will address adaptive changes in spatial orientation related to the subjective straight ahead, and the use of a vibrotactile sensory aid to reduce perceptual errors. The study will be conducted before and after long-duration expeditions to the International Space Station (ISS) to examine how spatial processing of target location is altered following exposure to microgravity. This project specifically addresses the sensorimotor research gap "What are the changes in sensorimotor function over the course of a mission?" Six ISS crewmembers will be requested to participate in three preflight sessions (between 120 and 60 days prior to launch) and then three postflight sessions on R+0/1 day, R+4 +/-2 days, and R+8 +/-2 days. The three specific aims include: (a) fixation of actual and imagined target locations at different distances; (b) directed eye and arm movements along different spatial reference frames; and (c) the vestibulo-ocular reflex during translation motion with fixation targets at different distances. These measures will be compared between upright and tilted conditions. Measures will then be compared with and without a vibrotactile sensory aid that indicates how far one has tilted relative to the straight-ahead direction. The flight study was been approved by the medical review boards and will be implemented in the upcoming Informed Crew Briefings to solicit flight subject participation. Preliminary data has been recorded on 6 subjects during parabolic flight to examine the spatial coding of eye movements during roll tilt relative to perceived orientations while free-floating during the microgravity phase of parabolic flight or during head tilt in normal gravity. Binocular videographic recordings obtained in darkness allowed us to quantify the mean deviations in gaze trajectories along both horizontal and vertical coordinates relative to the aircraft and head orientations. During some parabolas, a vibrotactile sensory aid provided feedback of body orientation relative to the plane coordinates. RESULTS Both variability and curvature of gaze trajectories increased during roll tilt compared to the upright position. The saccades were less accurate during parabolic flight compared to measurements obtained in normal gravity. Although subjects were instructed to look off in the distance while performing the eye movements, fixation distance varied with vertical gaze direction independent of whether the saccades were made along perceived aircraft or head orientations. The increased errors in gaze trajectories along both perceived orientations during microgravity can be attributed to the otolith's role in spatial coding of eye movements. A change in an individual's egocentric reference might have negative consequences on evaluating the direction of an approaching object or on the accuracy of reaching movements or locomotion. Consequently, investigating how microgravity affects the target location will have theoretical, operational and even clinical implications for future space exploration missions. The use of vibrotactile feedback as a sensorimotor countermeasure is applicable to balance therapy applications for vestibular loss patients and the elderly to mitigate risks due to loss of orientation.

Wood, S. J.↗

NASA NTRS2016

Model Predictions and Observed Performance of JWST's Cryogenic Position Metrology System

The James Webb Space Telescope cryogenic testing requires measurement systems that both obtain a very high degree of accuracy and can function in that environment. Close-range photogrammetry was identified as meeting those criteria. Testing the capability of a close-range photogrammetric system prior to its existence is a challenging problem. Computer simulation was chosen over building a scaled mock-up to allow for increased flexibility in testing various configurations. Extensive validation work was done to ensure that the actual as-built system meet accuracy and repeatability requirements. The simulated image data predicted the uncertainty in measurement to be within specification and this prediction was borne out experimentally. Uncertainty at all levels was verified experimentally to be less than 0.1 millimeters.

Lunt, Sharon R.↗

NASA NTRS2016

Model Predictions and Observed Performance of JWST's Cryogenic Position Metrology System

Lunt, Sharon R.↗

NASA NTRS2017

Development of an IVE/EVA Compatible Prototype Cold-Gas Cubesat Propulsion System at NASA/JSC

Cold-gas propulsion systems are well suited for some applications because they are simple to design and build, have low operating costs, and are non-toxic. The inherent tradeoff, however, is their relatively low impulse density. Nevertheless, a modest propulsion system, sized for Cubesats and designed for affordability, presents an attractive system solution for some missions, such as an on-orbit inspection free-flyer. NASA has a long-standing effort to develop propulsion systems appropriate for very high delta-V cubesat missions, such as geo transfer orbits, and there are commercially available Cubesat propulsion systems with considerably more impulse capability, but, these are both prohibitively expensive for some development customers and face compatibility constraints for crewed applications, such as operation within ISS. A relatively conventional cold-gas system has been developed at NASA/JSC taking advantage of existing miniature industrial components, additive manufacturing techniques and in-house qualification of the system. The result is a nearly modular system with a 1U form factor. Compressed nitrogen is stored in a small high-pressure tank, then regulated and distributed to 12 thrusters. Maneuvering thrust can be adjusted, with a typical value of 40 mN, and the delta-V delivered to a 3U Cubesat would be approximately 7 m/s. These values correspond to the performance parameters for an inspection mission previously established at JSC for inspection of the orbiter prior to reentry. Environmental testing was performed to meet ISS launch and workmanship standards, along with the expected thermal environment for an inspection mission. Functionality has been demonstrated, and performance in both vacuum and relevant blow down scenarios was completed. Several avenues for further improvement are also explored. Details of the system, components, integration, tests, and test data are presented in this paper.

Radke, Christopher↗

NASA NTRS2016

The Soil Moisture Acttive Passive Mission: Fault Protection Performance and Lessons Learned

Fault protection as a discipline involves a collection of flight software logic and operational processes for detecting unacceptable anomalous behavior, responding prior to reaching criticality, restricting the propagation of a failure beyond a fault containment region, and recovering the vehicle back to full or degraded functionality if possible. The System Fault Protection (SFP) design for the SMAP Earth orbiter was put to the test during its 90-day vehicle commissioning activities. During this time, the SFP software autonomously protected the vehicle from multiple faults to critical hardware, and the operations team successfully returned the observatory to its science state. The SFP also performed well in the presence of anomalous behavior below true safety limits by not taking unnecessary response actions, instead allowing the operations team time to monitor the behavior. Certain aspects of the SFP design were modified during operations via both parameter updates and a full flight software update in order to better match the vehicle behavior in the flight environment. An evaluation of the SMAP SFP performance during vehicle Commissioning will be provided in this paper, as well as a set of lessons learned largely focused on visibility, SFP mutability in operations, responses to peripheral device faults, and Safe Mode recovery and design. By capturing some of the knowledge gained during SMAP Commissioning, it is intended that this paper provide guidance for making future System Fault Protection designs more robust and supportive of operations.

Clark, Jessica↗

NASA NTRS2019

Operations of the Optical Communications Demonstration for the Orion EM-2 Mission

The GSFC implementation of an Optical Communication System to demonstrate an operational optical communication link for Orion EM-2. It will serve as a base for providing an operational optical communications capability for future Orion missions. GSFC plans to maintain a development path for the optical communication flight terminal to allow commercialization and implementation on future Orion missions. The Orion optical module part of the optical communications flight terminal and its control electronics have a common architecture with the ILLUMA-T optical terminal provided by GSFC for use on the ISS. The plan is to flow data from Orion through the Optical Communication Fight Terminal to the Optical Communication Ground Terminal and reverse. NASA's Orion spacecraft is an exploratory vehicle designed for longer-duration flights beyond the Moon. Following Orion's Exploration Mission-1 (EM-1), during which the spacecraft will travel beyond the Moon, enter a distant retrograde orbit around the Moon and return to Earth unmanned, Exploration Mission-2 (EM-2) will see a crewed spacecraft complete a slightly different flight path. First crewed test flight of the Orion spacecraft, currently targeting a June 30, 2022 launch. The mission involves: One revolution in Low Earth Orbit (LEO) parking orbit to verify basic Orion systems functionality and deploy solar arrays. A single 42-hour Highly Elliptical Orbit (HEO) intermediate checkout orbit allows characterization of the Orion vehicle system performance prior to committing to a cis-lunar flight. Trans Lunar Injection (TLI) burn using Orion Service Module (SM) main engine, which sends Orion on a lunar flyby and free return. Skip reentry at lunar return velocities to splashdown off the coast of San Diego. Total mission duration is approximately 10 days. EM-2 is the first crewed mission of the Orion Spacecraft that crew brings more video up/downloads, file transfers, and real-time chats with family back home and high-rate communications enables live HD streaming for Crew conferences, Public Affairs Office (PAO) events, and significant mission events. Also still collecting vehicle data on numerous Orion subsystems via Development Flight Instrumentation (DFI) allows large data volume returns sooner for DFI and future science payloads, as opposed to waiting for end-of-mission. O2O is a demonstration of operational utility system tested as a Developmental Test Objective (DTO) and not required to meet mission requirements/success/ Flight Test Objectives (FTO). EM-2 architecture is as close to future mission operational architecture as possible.Orion subsystems (video, DFI, etc.) expected to generate ~250 GB of data in the first 24 hours of flight. Total data generated over the mission estimated to be more than 400 GBUsing S-Band alone, Orion limited to ~ 6GB of data downlink per day. Because of this limitation, Orion is planning to limit live video downlinks on EM-1 in order to downlink high priority fileswith 1 hour/day of Optical Communication, Orion could downlink ~6x more data per day (~ 36GB/day).The optical communication system is capable of multiple data rates up to at least 80 Mbps downlink for the transfer of Orion data to Earth while Orion is operating in the lunar vicinity.

Optical Communication↗

NASA NTRS2021

Toward Certification of Machine-Learning Systems for Low Criticality Airborne Applications

The exceptional progress in the field of machine learning (ML) in recent years has attracted a lot of interest in using this technology in aviation. Possible airborne applications of ML include safety-critical functions, which must be developed in compliance with rigorous certification standards of the aviation industry. Current certification standards for the aviation industry were developed prior to the ML renaissance without taking specifics of ML technology into account. There are some fundamental incompatibilities between traditional design assurance approaches and certain aspects of ML-based systems. In this paper, we analyze the current airborne certification standards and show that all objectives of the standards can be achieved for a low-criticality ML-based system if certain assumptions about ML development workflow are applied.

Avionics↗

NASA NTRS2007

Integrated System Test Approaches for the NASA Ares I Crew Launch Vehicle

The Ares I Crew Launch Vehicle (CLV) is being developed by the U.S. National Aeronautics and Space Administration (NASA) to provide crew access to the International Space Station (ISS) and, together with the Ares V Cargo Launch Vehicle (CaLV), serves as one component of a future launch capability for human exploration of the Moon. During the system requirements definition process and early design cycles, NASA defined and began implementing plans for integrated ground and flight testing necessary to achieve the first human launch of Ares I. The individual Ares I flight hardware elements: the first stage five segment booster (FSB), upper stage, and J-2X upper stage engine, will undergo extensive development, qualification, and certification testing prior to flight. Key integrated system tests include the Main Propulsion Test Article (MPTA), acceptance tests of the integrated upper stage and upper stage engine assembly, a full-scale integrated vehicle dynamic test (IVDT), aerodynamic testing to characterize vehicle performance, and integrated testing of the avionics and software components. The Ares I-X development flight test will provide flight data to validate engineering models for aerodynamic performance, stage separation, structural dynamic performance, and control system functionality. The Ares I-Y flight test will validate ascent performance of the first stage, stage separation functionality, and a highaltitude actuation of the launch abort system (LAS) following separation. The Orion-1 flight test will be conducted as a full, un-crewed, operational flight test through the entire ascent flight profile prior to the first crewed launch.

Cockrell, Charles E., Jr.↗

NASA NTRS2004

EHW Approach to Temperature Compensation of Electronics

Efforts are under way to apply the concept of evolvable hardware (EHW) to compensate for variations, with temperature, in the operational characteristics of electronic circuits. To maintain the required functionality of a given circuit at a temperature above or below the nominal operating temperature for which the circuit was originally designed, a new circuit would be evolved; moreover, to obtain the required functionality over a very wide temperature range, there would be evolved a number of circuits, each of which would satisfy the performance requirements over a small part of the total temperature range. The basic concepts and some specific implementations of EHW were described in a number of previous NASA Tech Briefs articles, namely, "Reconfigurable Arrays of Transistors for Evolvable Hardware" (NPO-20078), Vol. 25, No. 2 (February 2001), page 36; Evolutionary Automated Synthesis of Electronic Circuits (NPO- 20535), Vol. 26, No. 7 (July 2002), page 37; "Designing Reconfigurable Antennas Through Hardware Evolution" (NPO-20666), Vol. 26, No. 7 (July 2002), page 38; "Morphing in Evolutionary Synthesis of Electronic Circuits" (NPO-20837), Vol. 26, No. 8 (August 2002), page 31; "Mixtrinsic Evolutionary Synthesis of Electronic Circuits" (NPO-20773) Vol. 26, No. 8 (August 2002), page 32; and "Synthesis of Fuzzy-Logic Circuits in Evolvable Hardware" (NPO-21095) Vol. 26, No. 11 (November 2002), page 38. To recapitulate from the cited prior articles: EHW is characterized as evolutionary in a quasi-genetic sense. The essence of EHW is to construct and test a sequence of populations of circuits that function as incrementally better solutions of a given design problem through the selective, repetitive connection and/or disconnection of capacitors, transistors, amplifiers, inverters, and/or other circuit building blocks. The connection and disconnection can be effected by use of field-programmable transistor arrays (FPTAs). The evolution is guided by a search-andoptimization algorithm (in particular, a genetic algorithm) that operates in the space of possible circuits to find a circuit that exhibits an acceptably close approximation of the desired functionality. The evolved circuits can be tested by mathematical modeling (that is, computational simulation) only, tested in real hardware, or tested in combinations of computational simulation and real hardware.

Stoica, Adrian↗

NASA NTRS2002

Deriving Function-failure Similarity Information for Failure-free Rotorcraft Component Design

Performance and safety are the top concerns of high-risk aerospace applications at NASA. Eliminating or reducing performance and safety problems can be achieved with a thorough understanding of potential failure modes in the design that lead to these problems. The majority of techniques use prior knowledge and experience as well as Failure Modes and Effects as methods to determine potential failure modes of aircraft. The aircraft design needs to be passed through a general technique to ensure that every potential failure mode is considered, while avoiding spending time on improbable failure modes. In this work, this is accomplished by mapping failure modes to certain components, which are described by their functionality. In turn, the failure modes are then linked to the basic functions that are carried within the components of the aircraft. Using the technique proposed in this paper, designers can examine the basic functions, and select appropriate analyses to eliminate or design out the potential failure modes. This method was previously applied to a simple rotating machine test rig with basic functions that are common to a rotorcraft. In this paper, this technique is applied to the engine and power train of a rotorcraft, using failures and functions obtained from accident reports and engineering drawings.

Roberts, Rory A.↗

NASA NTRS1992

Accelerometer method and apparatus for integral display and control functions

Vibration analysis has been used for years to provide a determination of the proper functioning of different types of machinery, including rotating machinery and rocket engines. A determination of a malfunction, if detected at a relatively early stage in its development, will allow changes in operating mode or a sequenced shutdown of the machinery prior to a total failure. Such preventative measures result in less extensive and/or less expensive repairs, and can also prevent a sometimes catastrophic failure of equipment. Standard vibration analyzers are generally rather complex, expensive, and of limited portability. They also usually result in displays and controls being located remotely from the machinery being monitored. Consequently, a need exists for improvements in accelerometer electronic display and control functions which are more suitable for operation directly on machines and which are not so expensive and complex. The invention includes methods and apparatus for detecting mechanical vibrations and outputting a signal in response thereto. The apparatus includes an accelerometer package having integral display and control functions. The accelerometer package is suitable for mounting upon the machinery to be monitored. Display circuitry provides signals to a bar graph display which may be used to monitor machine condition over a period of time. Control switches may be set which correspond to elements in the bar graph to provide an alert if vibration signals increase over the selected trip point. The circuitry is shock mounted within the accelerometer housing. The method provides for outputting a broadband analog accelerometer signal, integrating this signal to produce a velocity signal, integrating and calibrating the velocity signal before application to a display driver, and selecting a trip point at which a digitally compatible output signal is generated. The benefits of a vibration recording and monitoring system with controls and displays readily mountable on the machinery being monitored and having capabilities described will be appreciated by those working in the art.

Bozeman, Richard J., Jr.↗

DOE OSTI2023

Shadow molecular dynamics and atomic cluster expansions for flexible charge models

A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, are modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born-Oppenheimer molecular dynamics (BOMD) [Eur. Phys. J. B 94, 164 (2021)]. XL-BOMD provides a stable dynamics, while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using the atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO2) and a molecular system of liquid water. The combined ACE + XL-QEq dynamics are stable over a wide range of temperatures both for the oxide and the molecular systems, and provide a precise sampling of the Born-Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗