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At least 163 records · Page 9

An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package

Collective variable (CV)-based enhanced sampling techniques are widely used today for accelerating barrier-crossing events in molecular simulations. A class of these methods, which includes temperature accelerated molecular dynamics (TAMD)/driven-adiabatic free energy dynamics (d-AFED), unified free energy dynamics (UFED), and temperature accelerated sliced sampling (TASS), uses an extended variable formalism to achieve quick exploration of conformational space. These techniques are powerful, as they enhance the sampling of a large number of CVs simultaneously compared to other techniques. Extended variables are kept at a much higher temperature than the physical temperature by ensuring adiabatic separation between the extended and physical subsystems and employing rigorous thermostatting. Here, in this work, we present a computational platform to perform extended phase space enhanced sampling simulations using the open-source molecular dynamics engine OpenMM. The implementation allows users to have interoperability of sampling techniques, as well as employ state-of-the-art thermostats and multiple time-stepping. This work also presents protocols for determining the critical parameters and procedures for reconstructing high-dimensional free energy surfaces. As a demonstration, we present simulation results on the high dimensional conformational landscapes of the alanine tripeptide in vacuo, tetra-N-methylglycine (tetra-sarcosine) peptoid in implicit solvent, and the Trp-cage mini protein in explicit water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA Small Spacecraft Technology (SST) Program - Recent and Upcoming Technology Demonstrations and Development Efforts

The Small Spacecraft Technology (SST) program within NASA’s Space Technology Mission Directorate, expands the ability to execute unique missions through rapid development and demonstration of capabilities for small spacecraft applicable to exploration, science and the commercial space sector. Through targeted development and frequent in space testing, the program: • Enables execution of missions at much lower cost than previously possible • Substantially reduces the time required for development of spacecraft • Enables new mission architectures through the use of small spacecraft • Expands the reach of small spacecraft to new destinations and challenging new environments • Enables the augmentation of existing assets and future missions with supporting small spacecraft. The program achieves its objectives through: • Identification and investment in the development of new subsystem technologies to enhance or expand the capabilities of small spacecraft • Sponsorship of flight demonstrations of new technologies, capabilities and applications for small spacecraft • Promotion of the use of small spacecraft as platforms for testing and demonstrating technologies and capabilities that might have more general applications in larger-scale spacecraft and systems Technologies funded by the program that are key to advancing the utility and capability of small spacecraft were demonstrated in 2022 and 2023. Notable on-orbit demonstrations include the following. • The Cislunar Autonomous Positioning System Technology Operations and Navigation Experiment’s (CAPSTONE) navigation technology that was demonstrated for the first time in 2023 could provide autonomous onboard navigation information for future lunar missions, minimizing or eliminating human-in-the-loop mission operations. • The optical communications technology also demonstrated in 2023 by the TeraByte InfraRed Delivery (TBIRD) payload that launched on Pathfinder Technology Demonstrator-3, achieved 200 gigabit per second (Gbps) throughput on a space-to-ground optical link between a satellite in orbit and Earth, the highest data rate ever achieved by optical communications technology. • The precision laser pointing performance of NASA’s CubeSat Infrared CrossLink A (CLICK) spacecraft’s fine steering mirror control system was successfully demonstrated. This element of the laser communications system will be used to demonstrate two-way crosslink communication in low-Earth orbit by CLICK B/C anticipated to launch in late 2024. Investments in subsystem technology development through funding to university, industry, and other government partners in a number of areas will be discussed. Among others, topic areas include propulsion, autonomous swarm technology, edge computing, and thermal control. Additionally, the status of the CubeSat-alternative platform, DiskSat, strategies for accelerating the demonstration of technology payloads via the Realizing Rapid, Reduced-cost high-Risk Research (R5) project, and the status of recently completed and upcoming on-orbit demonstrations will also be presented.

Roger C Hunter↗

Solar coronal and photospheric abundances from solar energetic particle measurements

Solar energetic particle (SEP) elemental abundance data from the cosmic ray subsystem (CRS) aboard the Voyager 1 and 2 spacecraft are used to derive unfractionated coronal and photospheric abundances for elements with Z = 6-30. It is found that the ionic charge-to-mass ratio (Q/M) is the principal organizing parameter for the fractionation of SEPs by acceleration and propagation processes and for flare-to-flare variability, making possible a single-parameter Q/M-dependent correction to the average SEP abundances to obtain unfractionated coronal abundances. A further correction based on first ionization potential allows the determination of unfractionated photospheric abundances.

Breneman, H. H.↗

Canonical-variables multigrid method for steady-state Euler equations

A novel approach for the solution of inviscid flow problems for subsonic compressible flows is described. The approach is based on canonical forms of the equations, in which subsystems governed by hyperbolic operators are separated from those governed by elliptic ones. The discretizations used as well as the iterative techniques for the different subsystems are inherently different. Hyperbolic parts, which describe, in general, propagation phenomena, are discretized using upwind schemes and are solved by marching techniques. Elliptic parts, which are directionally unbiased, are discretized using h-elliptic central discretizations, and are solved by pointwise relaxations together with coarse grid acceleration. The resulting discretization schemes introduce artificial viscosity only for the hyperbolic parts of the system; thus a smaller total artificial viscosity is used, while the multigrid solvers used are much more efficient. Solutions of the subsonic compressible Euler equations are achieved at the same efficiency as the full potential equation.

Taasan, Shlomo↗

Towards Prognostics of Electrolytic Capacitors

A remaining useful life prediction algorithm and degradation model for electrolytic capacitors is presented. Electrolytic capacitors are used in several applications ranging from power supplies on critical avionics equipment to power drivers for electro-mechanical actuators. These devices are known for their low reliability and given their criticality in electronics subsystems they are a good candidate for component level prognostics and health management research. Prognostics provides a way to assess remaining useful life of a capacitor based on its current state of health and its anticipated future usage and operational conditions. In particular, experimental results of an accelerated aging test under electrical stresses are presented. The capacitors used in this test form the basis for a remaining life prediction algorithm where a model of the degradation process is suggested. This preliminary remaining life prediction algorithm serves as a demonstration of how prognostics methodologies could be used for electrolytic capacitors.

Celaya, Jose R.↗

Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V emb , determined via functional optimization. The optimized effective potential (OEP) process used to optimize V emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H 2 dissociative adsorption on a Cu(111) surface, H 2 O adsorption on a Pt(111) surface, and aqueous [Ca 2+ –SO 4 2– ] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V emb is much more expensive than subsequent embedded high-level electron correlation calculations.

approximation↗

Solar Coronal and photospheric abundances from solar energetic particle measurements

Solar energetic particle (SEP) elemental abundance data from the cosmic ray subsystem (CRS) aboard the Voyager 1 and 2 spacecraft are used to derive unfractionated coronal and photospheric abundances for elements with 3 Z or = 30. It is found that the ionic charge-to-mass ratio (Q/M) is the principal organizing parameter for the fractionation of SEPs by acceleration and propagation processes and for flare-to-flare variability, making possible a single-parameter Q/M-dependent correction to the average SEP abundances to obtain unfractionated coronal abundances. A further correction based on first ionization potential allows the determination of unfractionated photospheric abundances.

Breneman, H.↗

Independent Orbiter Assessment (IOA): Analysis of the displays and controls subsystem

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Displays and Controls (D and C) subsystem hardware. The function of the D and C hardware is to provide the crew with the monitor, command, and control capabilities required for management of all normal and contingency mission and flight operations. The D and C hardware for which failure modes analysis was performed consists of the following: Acceleration Indicator (G-METER); Head Up Display (HUD); Display Driver Unit (DDU); Alpha/Mach Indicator (AMI); Horizontal Situation Indicator (HSI); Attitude Director Indicator (ADI); Propellant Quantity Indicator (PQI); Surface Position Indicator (SPI); Altitude/Vertical Velocity Indicator (AVVI); Caution and Warning Assembly (CWA); Annunciator Control Assembly (ACA); Event Timer (ET); Mission Timer (MT); Interior Lighting; and Exterior Lighting. Each hardware item was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.

Trahan, W. H.↗

Tetrahedron array of reaction wheels for attitude control and energy storage

A spacecraft subsystem, working in conjunction with a solar array, which provides 3-axis attitude control as well as some power system functions is described. Four flywheels, driven by variable-field d.c. motors and arranged in a tetrahedron configuration, are employed. In sunlight, the system provides voltage regulation while the wheels are accelerated to some maximum speed. In the dark, the motors become flywheel-driven generators which provide regulated power to other spacecraft electrical loads. A microprocessor is used to compute field current levels for each of the 4 motor/generators, based on measurements of the system voltage level, the flywheel speeds, and the attitude control torques desired.

Flatley, T. W.↗

MAGIS-100 environmental characterization and noise analysis

We investigate and analyze site specific systematics for the MAGIS-100 atomic interferometry experiment at Fermi National Accelerator Laboratory. As atom interferometers move out of the laboratory environment passive and active mitigation for noise sources must be implemented. To inform the research and development of the experiment design, we measure ambient temperature, humidity, and vibrations of the installation site. We find that temperature fluctuations will necessitate enclosures for critical subsystems and a temperature controlled laser room for the laser system. We also measure and analyze the vibration spectrum above and below ground for the installation site. The seismic vibration effect of gravity gradient noise is also modeled using input from a low-noise seismometer at multiple locations and a mitigation scheme is studied using a stochastic simulation and characterized by a suppression factor.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

SoLID Program at JLab

An overview of the Solenoidal Large Intensity Device (SoLID) and its scientific program will be given in this talk. SoLID is a spectrometer/detector system proposed to exploit the full potential of the Jefferson Lab (JLab) 12 GeV energy upgrade. SoLID will push the limit of luminosity frontier in hadronic physics with its unique capability to handle very high rates with large acceptance under high luminosity (1037-39/cm2/s). A rich and vibrant scientific program has been developed for SoLID, including but not limited to the precision study of the 3d nucleon structure in both momentum space using Semi-Inclusive Deep Inelastic Scattering (SIDIS) and coordinate space using Deep Virtual Exclusive Reactions (DVER), probing physics beyond the Standard Model with Parity Violating Deep Inelastic Scattering (PVDIS), and investigating the gluonic field contribution to the proton structure and proton mass via J/¿ threshold production. The SoLID collaboration has developed a robust, low risk and flexible conceptual design, with a base line design capable of accomplishing its scientific goals and flexibility to adopt the cutting-edge technology. Detector subsystems have been tested with prototypes in realistic high luminosity conditions and are demonstrated to function well under extremely challenging environment to satisfy the requirements of planned experiments.

Chen, Jian-Ping [Thomas Jefferson National Acceler↗

Voyager 2 - Energetic ions and electrons in the Jovian magnetosphere

The passage of Voyager 2 through the Jovian magnetosphere demonstrated that this magnetosphere is highly variable, even as close as 10 Jupiter radii from the planet. The cosmic-ray subsystem measured the flux, elemental composition, and anisotropy of energetic particles. Its high sensitivity was particularly valuable during the long passage through the magnetotail, where particle fluxes were orders of magnitude less than in the inner magnetosphere and approached interplanetary values. The new data confirm earlier observations that the Jovian magnetosphere is a giant accelerator of particles - electrons, protons, and heavy ions, including sulfur. Both spatial and temporal changes are observed in the magnetosphere as compared to prior observations with Pioneer 10 and 11 and Voyager 1. It is suggested that the 10-hr modulation of interplanetary Jovian electrons may be associated with the arrival at the dawn magnetopause of a rarefaction region each planetary rotation.

Vogt, R. E.↗

A modular, programmable measurement system for physiological and spaceflight applications

The NASA-Ames Sensors 2000! Program has developed a small, compact, modular, programmable, sensor signal conditioning and measurement system, initially targeted for Life Sciences Spaceflight Programs. The system consists of a twelve-slot, multi-layer, distributed function backplane, a digital microcontroller/memory subsystem, conditioned and isolated power supplies, and six application-specific, physiological signal conditioners. Each signal condition is capable of being programmed for gains, offsets, calibration and operate modes, and, in some cases, selectable outputs and functional modes. Presently, the system has the capability for measuring ECG, EMG, EEG, Temperature, Respiration, Pressure, Force, and Acceleration parameters, in physiological ranges. The measurement system makes heavy use of surface-mount packaging technology, resulting in plug in modules sized 125x55 mm. The complete 12-slot system is contained within a volume of 220x150x70mm. The system's capabilities extend well beyond the specific objectives of NASA programs. Indeed, the potential commercial uses of the technology are virtually limitless. In addition to applications in medical and biomedical sensing, the system might also be used in process control situations, in clinical or research environments, in general instrumentation systems, factory processing, or any other applications where high quality measurements are required.

Hines, John W.↗

Co-Optimization of Velocity and Charge-Depletion for Plug-In Hybrid Electric Vehicles: Accounting for Acceleration and Jerk Constraints

Abstract Recent advances in vehicle connectivity and automation technologies promote advanced control algorithms that co-optimize the longitudinal dynamics and powertrain operation of hybrid electric vehicles. Typically, a sequential optimization with the vehicle dynamics optimized followed by powertrain optimization is adopted to manage a number of complexities such as the inherent mixed-integer nature of the hybrid powertrain, the numerous state and control variables, the differing time scales of vehicle and powertrain subsystems, time-varying state constraints, and large horizon lengths. Instead, we solve the offline optimization problem in a centralize manner assuming exact knowledge of the lead vehicle's position over the entire trip by applying a discrete-time single shooting-based numerical approach, Discrete Mixed-Integer Shooting (DMIS), including a linearly increasing computational complexity to the problem horizon. In particular, the hierarchical problem structure is exploited to decompose the computationally intensive Hamiltonian minimization step into a set of low-dimensional optimizations. DMIS allows us to compute the direct fuel minimization problem including the vehicle and powertrain dynamics in a centralized manner to its full horizon while systematically tuning weighting factors that penalize passenger discomfort. For the first time, this study reveals that practically implemented sequential optimization exhibits similar fuel optimality as co-optimization when a certain level of passenger comfort is required.

Automation & Control Systems↗

Wear and Tear - Mechanical

The focus of this chapter is on the long term wear and tear, or aging, of the mechanical subsystem of a spacecraft. The mechanical subsystem is herein considered to be the primary support structure (as in a skeleton or exoskeleton) upon which all other spacecraft systems rest, and the associated mechanisms. Mechanisms are devices which have some component that moves at least once, in response to some type of passive or active control system. For the structure, aging may proceed as a gradual degradation of mechanical properties and/or function, possibly leading to complete structural failure over an extended period of time. However, over the 50 years of the Space Age such failures appear to be unusual. In contrast, failures for mechanisms are much more frequent and may have a very serious effect on mission performance. Just as on Earth, all moving devices are subject to normal (and possibly accelerated) degradation from mechanical wear due to loss or breakdown of lubricant, misalignment, temperature cycling effects, improper design/selection of materials, fatigue, and a variety of other effects. In space, such environmental factors as severe temperature swings (possibly 100's of degrees C while going in and out of direct solar exposure), hard vacuum, micrometeoroids, wear from operation in a dusty or contaminated environment, and materials degradation from radiation can be much worse. In addition, there are some ground handling issues such as humidity, long term storage, and ground transport which may be of concern. This chapter addresses the elements of the mechanical subsystem subject to wear, and identifies possible causes. The potential impact of such degradation is addressed, albeit with the recognition that the impact of such wear often depends on when it occurs and on what specific components. Most structural elements of the mechanical system typically are conservatively designed (often to a safety factor of greater than approximately 1.25 on yield for unmanned spacecraft) but do not have backup structure due to the added mass this would impose, and also due to the fact that structural elements can be accurately modeled mathematically and in test. Critical mechanisms or devices may have backups, or alternate work-arounds, since characterization of these systems in a 1g environment is less accurate than structure, and repair in-space is often impossible.

Swanson, Theodore↗

MAIA: A new detector concept for a 10 TeV muon collider

Muon colliders offer a compelling opportunity to explore the TeV scale and conduct precision tests of the Standard Model, all within a relatively compact geographical footprint. This paper introduces a new detector concept, MAIA (Muon Accelerator Instrumented Apparatus), optimized for $\sqrt{s}=10$ TeV $\mu\mu$ collisions. The detector features an all-silicon tracker immersed in a 5T solenoid field. High-granularity silicon-tungsten and iron-scintillator calorimeters surrounding the solenoid capture high-energy electronic and hadronic showers, respectively, and support particle-flow reconstruction. The outermost subsystem comprises an air-gap muon spectrometer, which enables standalone track reconstruction for high-momentum muons. The performance of the MAIA detector is evaluated in terms of differential particle reconstruction efficiencies and resolutions. Beam-induced background (BIB) simulations generated in FLUKA are overlaid with single particle gun samples to assess detector reconstruction capabilities under realistic experimental conditions. Even with BIB, reconstruction efficiencies exceed 95% for energetic tracks, photons, and neutrons in the central region of the detector. This paper outlines promising avenues of future work, including forward region optimization and opportunities for enhanced flavor/boosted object tagging, and addresses the technological assumptions needed to achieve the desired detector performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Cassini spacecraft and instrument force limited vibration testing

The application of force limiting to spacecraft equipment is illustrated with the random vibration test of the Cassini radio plasma wave subsystem antenna instrument. Force limiting was used in the vibration tests of most of the instruments and major equipment on the Cassini spacecraft, as well as in the vibration test of the complete flight spacecraft. Force limits for the Cassini instruments and complete spacecraft vibration tests were developed using a semi-empirical method which only requires the acceleration specification and the data from a low level pre-test in order to determine the mass of the test item.

Chang, Kurng Y.↗

Proteomic Retrieval from Nucleic Acid Depleted Space-Flown Human Cells

Compared to experiments utilizing humans in microgravity, cell-based approaches to questions about subsystems of the human system afford multiple advantages, such as crew safety and the ability to achieve statistical significance. To maximize the science return from flight samples, an optimized method was developed to recover protein from samples depleted of nucleic acid. This technique allows multiple analyses on a single cellular sample and when applied to future cellular investigations could accelerate solutions to significant biomedical barriers to human space exploration. Cell cultures grown in American Fluoroseal bags were treated with an RNA stabilizing agent (RNAlater - Ambion), which enabled both RNA and immunoreactive protein analyses. RNA was purified using an RNAqueous(registered TradeMark) kit (Ambion) and the remaining RNA free supernatant was precipitated with 5% trichloroacetic acid. The precipitate was dissolved in SDS running buffer and tested for protein content using a bicinchoninic acid assay (1) (Sigma). Equal loads of protein were placed on SDS-PAGE gels and either stained with CyproOrange (Amersham) or transferred using Western Blotting techniques (2,3,4). Protein recovered from RNAlater-treated cells and stained with protein stain, was measured using Imagequant volume measurements for rectangles of equal size. BSA treated in this way gave quantitative data over the protein range used (Fig 1). Human renal cortical epithelial (HRCE) cells (5,6,7) grown onboard the International Space Station (ISS) during Increment 3 and in ground control cultures exhibited similar immunoreactivity profiles for antibodies to the Vitamin D receptor (VDR) (Fig 2), the beta isoform of protein kinase C (PKC ) (Fig 3), and glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (Fig 4). Parallel immunohistochemical studies on formalin-fixed flight and ground control cultures also showed positive immunostaining for VDR and other biomarkers (Fig 5). These results are consistent with data from additional antigenic recovery experiments performed on human Mullerian tumor cells cultured in microgravity (8).

Hammond, D. K.↗