Search NASA⌕ Search

SEARCH · Search NASA

Results for “Sequential design”

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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Three Dimensional Structures of Particles Recovered from the Asteroid Itokawa by the Hayabusa Mission and a Role of X-Ray Microtomography in the Preliminary Examination

Particles of regolith on S-type Asteroid 25143 Itokawa were successfully recovered by the Hayabusa mission of JAXA (Japan Aerospace Exploration Agency). Near-infrared spectral study of Itokawa s surface indicates that these particles are materials similar to LL5 or LL6 chondrites. High-resolution images of Itokawa's surface suggest that they may be breccias and some impact products. At least more than 1500 particles were identified as Itokawa origin at curation facility of JAXA. Preliminary analysis with SEM/EDX at the curation facility shows that they are roughly similar to LL chondrites. Although most of them are less than 10 micron in size, some larger particles of about 100 micron or larger were also identified. A part of the sample (probably several tens particles) will be selected by Hayabusa sample curation team, and sequential examination will start from January 2011 by Hayabusa Asteroidal Sample Preliminary Examination Team (HASPET). In mainstream of the analytical flow, each particle will be examined by microtomography, XRD and XRF first as nondestructive analyses, and then the particle will be cut by an ultra-microtome and examined by TEM, SEM, EPMA, SIMS, PEEM/XANES, and TOF-SIMS sequentially. Three-dimensional structures of Itokawa particles will be obtained by microtomography sub-team of HASPET. The results together with XRD and XRF will be used for design of later destructive analyses, such as determination of cutting direction and depth, to obtain as much information as possible from small particles. Scientific results and a role of the microtomography in the preliminary examination will be presented.

Tsuchiyama, A.↗
NASA NTRS2013

GFEChutes Lo-Fi

NASA needed to provide a software model of a parachute system for a manned re-entry vehicle. NASA has parachute codes, e.g., the Descent Simulation System (DSS), that date back to the Apollo Program. Since the space shuttle did not rely on parachutes as its primary descent control mechanism, DSS has not been maintained or incorporated into modern simulation architectures such as Osiris and Antares, which are used for new mission simulations. GFEChutes Lo-Fi is an object-oriented implementation of conventional parachute codes designed for use in modern simulation environments. The GFE (Government Furnished Equipment), low-fidelity (Lo-Fi) parachute model (GFEChutes Lo-Fi) is a software package capable of modeling the effects of multiple parachutes, deployed concurrently and/or sequentially, on a vehicle during the subsonic phase of reentry into planetary atmosphere. The term "low-fidelity" distinguishes models that represent the parachutes as simple forces acting on the vehicle, as opposed to independent aerodynamic bodies. GFEChutes Lo-Fi was created from these existing models to be clean, modular, certified as NASA Class C software, and portable, or "plug and play." The GFE Lo-Fi Chutes Model provides basic modeling capability of a sequential series of parachute activities. Actions include deploying the parachute, changing the reefing on the parachute, and cutting away the parachute. Multiple chutes can be deployed at any given time, but all chutes in that case are assumed to behave as individually isolated chutes; there is no modeling of any interactions between deployed chutes. Drag characteristics of a deployed chute are based on a coefficient of drag, the face area of the chute, and the local dynamic pressure only. The orientation of the chute is approximately modeled for purposes of obtaining torques on the vehicle, but the dynamic state of the chute as a separate entity is not integrated - the treatment is simply an approximation. The innovation in GFEChutes Lo-Fi is to use an object design that closely followed the mechanical characteristics and structure of a physical system of parachutes and their deployment mechanisms. Software objects represent the components of the system, and use of an object hierarchy allows a progression from general component outlines to specific implementations. These extra chutes were not part of the baseline deceleration sequence of drogues and mains, but still had to be simulated. The major innovation in GFEChutes Lo-Fi is the software design and architecture.

Gist, Emily↗
DOE OSTI2024

Workflow for Developing and Operating Subsurface Hydrogen Storage Facilities in Porous Reservoirs

Long-duration (seasonal) storage of natural gas (NG), which primarily consists of methane (CH 4 ), has been practiced for more than a hundred years at underground gas storage (UGS) facilities that use depleted hydrocarbon reservoirs, saline aquifers, and salt caverns. To enable hydrogen (H 2 ) to be used as a long-duration, energy-storage medium, similar facilities are envisioned for underground H 2 storage (UHS) of either H 2 or H 2 /NG mixtures. Experience with UGS can be used to guide recommended practices for developing and operating UHS facilities in porous reservoirs. The most important factors (formation/fluid properties and engineering choices) that influence the performance of UHS reservoirs have been identified and quantified in previous studies. These factors and choices influence phenomena that determine the sweep efficiency of the stored working gas. These phenomena include viscous fingering, hysteretic capillary trapping, and gravity override of the working gas, as well as the upconing of nonproductive fluid that determine the sweep efficiency of the stored working gas. This report describes initial recommended-practices and a project-development workflow for UHS facilities that utilize porous reservoirs, based on the current state-of-knowledge about H 2 behavior in the subsurface. The workflow sequentially addresses all aspects of UHS project development, including the identification of H 2 sources and users, site ranking and down-selection, geologic and reservoir-engineering characterization, reservoir design, testing, risk management, commissioning, operations, and monitoring for a UHS facility. The goal is to enable UHS facilities to be developed in an efficient and timely manner, while carefully managing project risks. This workflow is similar to that which has been developed for UGS facilities (see Figure 1 of API, 2022), with the addition of tasks and subtasks specific to H 2 and UHS. The project-development workflow is broken down into three major stages: (1) define the H 2 use case; (2) rank, down-select, and characterize potential, candidate UHS sites; and (3) reservoir design, integrity testing, risk assessment, commissioning, operations, and monitoring for selected UHS sites. Each major stage is further broken down into tasks and subtasks, which are described at a high level. This report also provides more detailed descriptions of all tasks and subtasks that involve reservoir analysis and testing.

08 HYDROGEN↗
NASA NTRS1979

The SIRIO-1 timing experiment

A time synchronization experiment was performed between two ground stations located in the northern and in the central part of Italy. The rf communication channels used are in the SHF region, with the uplink carrier at 18 GHz and the downlink at 12 GHz. One way and two way techniques were evaluated. Two modes of operation were tested in the two way technique: sequential, time multiplexed, signal transmission on the same communication channel; and simultaneous transmission using separate communication channel. In the sequential mode of operation, range and doppler measurements provided by the timing signals were used to account for the satellite motion. A low cost, versatile, time transfer unit (TTU) was designed, to generate the timing signals and the functions (RF carrier and receiver switching, time tagging of the data, etc.) required to perform automatic time synchronization and data acquisition with a minimum of external components.

Detoma, E.↗
NASA NTRS1981

Multigrid solvers on parallel computers

Massively parallel computers, as considered in this investigation, are not yet available. However, a large-scale parallel computer cannot usefully be designed before the hypothetical algorithms which will employ it are studied. Most of the studies of parallel partial differential equations (PDE) solvers are based on solution techniques much slower (on sequential machines) than multigrid methods. Multigrid methods are highly parallelizable. Each of their processes can simultaneously be performed at all grid points. The present investigation is concerned with a preliminary exploration of the potential of multigrid, or, more generally, Multi-Level Adaptive Techniques (MLAT) on computers with many processors. Basic processes are considered, taking into account coarse-grid approximation, relaxation, coarse-grid corrections, full multigrid algorithms, nonlinear problems and eigenvalue problems, fine-to-coarse correction, and chains of problems. Details of parallel multigrid processing are also examined.

Brandt, A.↗
NASA NTRS1993

Kalman filter estimation of attitude and gyro bias with the QUEST observation model

The loss function for the Wahba attitude estimation problem employs unit vector observations with scalar weights. It is usually associated with the QUEST observation model, where the actual sensor noise is assumed the same for all components of the observed vector, regardless of the position in the field of view. The QUEST model has the great advantage of being sensor-independent except for the scalar parameter that characterizes the sensor errors. Although efficient algorithms for solving the Wahba problem exist, extending these algorithms to estimate gyro biases or sensor alignments has had mixed success. However, it is straightforward to estimate bias and alignment parameters with a Kalman filter. This paper investigates the use of an extended Kalman filter for the attitude and gyro bias that incorporates the QUEST observation model, to be referred to as the Unit Vector Filter (UVF). The UVF results are compared with those from a more conventional filter, the Real-Time Sequential Filter (RTSF), for which the residual is the two-dimensional projection of the unit vector onto the plane perpendicular to the sensor boresight. The RTSF is similar in design to that used by Multimission Modular Spacecraft for onboard attitude determination. An apparent obstacle to the use of unit vectors as measurements is their singular noise covariance matrix. Shuster has shown that this problem should not affect filter performance. The UVF and RTSF are tested using actual flight data from the Extreme Ultraviolet Explorer (EUVE). It is found that these filters generate nearly identical attitude and gyro bias estimates, thus validating the use of unit vectors and the QUEST noise model.

Sedlak, J.↗
NASA NTRS1997

Postural Effects on Intracranial Pressure as Assessed Noninvasively

This study was designed to investigate effects of whole body tilting on intracranial compliance and pressure in six healthy volunteers by using a noninvasive ultrasonic device. Subjects were randomly tilted up or down sequentially at 60 degree, 30 degree head-up, supine, and 15 degree head-down position for one minute at each angle. We measured arterial blood pressure with a finger pressure cuff and changes in intracranial distance with an ultrasonic device. The device measures skull movement on the order of micro-meter. Our ultrasound technique demonstrates that skull movement is highly correlated (r$(circumflex){2}$=0.77) with intracranial pressure variations due to cerebral arterial pulsation. The amplitudes of arterial pressure (r$(circumflex){2}$=0.99 and those of intracranial distance changes (r$(circumflex){2}$=0.87) associated with one cardiac cycle were inversely correlated with the angle of tilt. The ratio of pulsation amplitudes for intracranial distance over arterial pressure also showed a significant increase as the angle of tilt was lowered (p=0.003). Thus, postural changes alter intracranial compliance in healthy volunteers and intracranial volume-buffering capacity is reduced in head-down position.

Ueno, Toshiaki↗
NASA NTRS2003

Orbit Design for Phase I and II of the Magnetospheric Multiscale Mission (MMS)

The Magnetospheric Multiscale Mission (MMS) is a NASA mission intended to make fundamental advancements in our understanding of the Earth's Magnetosphere. There are three processes that MMS is intended to study including magnetic recon- nection, charged particle acceleration, and turbulence. There are four phases of the MMS mission and each phase is designed to study a particular region of the Earth's magnetosphere. The mission is composed of a formation of four spacecraft that are nominally in a regular tetrahedron formation. In this work, we present optimal orbit designs for Phase I and II. This entails designing optimal reference orbits so that the spacecraft dwell-time in the region of interest is a maximum. This is non-trivial because the Earth's magnetosphere is dynamic and its shape and position are not constant in inertial space. Optimal orbit design for MMS also entails designing the formation so that the relative motion of the four spacecraft yields the greatest science return. We develop performance metrics that are related to the science return, and use Sequential Quadratic Programming (SQP) to determine optimal relative motion solutions. We also ensure that practical constraints such as maximum eclipse time and minimum inter-spacecraft separation distances are not violated.

Hughes, Steve P.↗
NASA NTRS2001

Integrated Design of a Telerobotic Workstation

The experiments described in this paper are part of a larger joint MIT/NASA research effort that focuses on the development of a methodology for designing and evaluating integrated interfaces for highly dexterous and multi-functional telerobots. Specifically, a telerobotic workstation is being designed for an Extravehicular Activity (EVA) anthropomorphic space station telerobot. Previous researchers have designed telerobotic workstations based upon performance of discrete subsets of tasks (for example, peg-in-hole, tracking, etc.) without regard for transitions that operators go through between tasks performed sequentially in the context of larger integrated tasks. The exploratory research experiments presented here took an integrated approach and assessed how subjects operating a full-immersion telerobot perform during the transitions between sub-tasks of two common EVA tasks. Preliminary results show that up to 30% of total task time is spent gaining and maintaining Situation Awareness (SA) of their task space and environment during transitions. Although task performance improves over the two trial days, the percentage of time spent on SA remains the same. This method identifies areas where workstation displays and feedback mechanisms are most needed to increase operator performance and decrease operator workload - areas that previous research methods have not been able to address.

Rochlis, Jennifer L.↗
NASA NTRS2013

NASA Tech Briefs, May 2013

Topics include: Test Waveform Applications for JPL STRS Operating Environment; Pneumatic Proboscis Heat-Flow Probe; Method to Measure Total Noise Temperature of a Wireless Receiver During Operation; Cursor Control Device Test Battery; Functional Near-Infrared Spectroscopy Signals Measure Neuronal Activity in the Cortex; ESD Test Apparatus for Soldering Irons; FPGA-Based X-Ray Detection and Measurement for an X-Ray Polarimeter; Sequential Probability Ratio Test for Spacecraft Collision Avoidance Maneuver Decisions; Silicon/Carbon Nanotube Photocathode for Splitting Water; Advanced Materials and Fabrication Techniques for the Orion Attitude Control Motor; Flight Hardware Packaging Design for Stringent EMC Radiated Emission Requirements; RF Reference Switch for Spaceflight Radiometer Calibration; An Offload NIC for NASA, NLR, and Grid Computing; Multi-Scale CNT-Based Reinforcing Polymer Matrix Composites for Lightweight Structures; Ceramic Adhesive and Methods for On-Orbit Repair of Re-Entry Vehicles; Self-Healing Nanocomposites for Reusable Composite Cryotanks; Pt-Ni and Pt-Co Catalyst Synthesis Route for Fuel Cell Applications; Aerogel-Based Multilayer Insulation with Micrometeoroid Protection; Manufacturing of Nanocomposite Carbon Fibers and Composite Cylinders; Optimized Radiator Geometries for Hot Lunar Thermal Environments; A Mission Concept: Re-Entry Hopper-Aero-Space-Craft System on-Mars (REARM-Mars); New Class of Flow Batteries for Terrestrial and Aerospace Energy Storage Applications; Reliability of CCGA 1152 and CCGA 1272 Interconnect Packages for Extreme Thermal Environments; Using a Blender to Assess the Microbial Density of Encapsulated Organisms; Mixed Integer Programming and Heuristic Scheduling for Space Communication; Video Altimeter and Obstruction Detector for an Aircraft; Control Software for Piezo Stepping Actuators; Galactic Cosmic Ray Event-Based Risk Model (GERM) Code; Sasquatch Footprint Tool; and Multi-User Space Link Extension (SLE) System.

Source record↗
NASA NTRS2014

NASA Space Launch System Operations Outlook

The National Aeronautics and Space Administration's (NASA) Space Launch System (SLS) Program, managed at the Marshall Space Flight Center (MSFC), is working with the Ground Systems Development and Operations (GSDO) Program, based at the Kennedy Space Center (KSC), to deliver a new safe, affordable, and sustainable capability for human and scientific exploration beyond Earth's orbit (BEO). Larger than the Saturn V Moon rocket, SLS will provide 10 percent more thrust at liftoff in its initial 70 metric ton (t) configuration and 20 percent more in its evolved 130-t configuration. The primary mission of the SLS rocket will be to launch astronauts to deep space destinations in the Orion Multi-Purpose Crew Vehicle (MPCV), also in development and managed by the Johnson Space Center. Several high-priority science missions also may benefit from the increased payload volume and reduced trip times offered by this powerful, versatile rocket. Reducing the life-cycle costs for NASA's space transportation flagship will maximize the exploration and scientific discovery returned from the taxpayer's investment. To that end, decisions made during development of SLS and associated systems will impact the nation's space exploration capabilities for decades. This paper will provide an update to the operations strategy presented at SpaceOps 2012. It will focus on: 1) Preparations to streamline the processing flow and infrastructure needed to produce and launch the world's largest rocket (i.e., through incorporation and modification of proven, heritage systems into the vehicle and ground systems); 2) Implementation of a lean approach to reachback support of hardware manufacturing, green-run testing, and launch site processing and activities; and 3) Partnering between the vehicle design and operations communities on state-ofthe- art predictive operations analysis techniques. An example of innovation is testing the integrated vehicle at the processing facility in parallel, rather than sequentially, saving both time and money. These themes are accomplished under the context of a new cross-program integration model that emphasizes peer-to-peer accountability and collaboration towards a common, shared goal. Utilizing the lessons learned through 50 years of human space flight experience, SLS is assigning the right number of people from appropriate backgrounds, providing them the right tools, and exercising the right processes for the job. The result will be a powerful, versatile, and capable heavy-lift, human-rated asset for the future human and scientific exploration of space.

Hefner, William Keith↗
NASA NTRS1973

Design and performance characteristics of the Vertical Temperature Profile Radiometer /VTPR/ for atmospheric temperature soundings.

Description of the design and operation of a radiometer which derives atmospheric temperature profiles on the basis of spectral measurements in eight optical filter channels. The radiometer achieves its eight-channel capability by sequentially viewing the eight optical filters mounted in a rotating filter wheel, with a single IR detector and electronic amplification channel processing the signal for all the filters. The advantages and disadvantages of this sequential approach as compared to eight 'parallel' radiometric channels are discussed. The proposed radiometer provides a relative calibration accuracy between seven out of the eight channels of better than 0.1% rms of the full dynamic range. The absolute accuracy achievable between in-flight calibrations of six minutes, or between two-hour calibrations using optical temperature correction factors, is better than an rms value of 0.15% of full scale. The radiometric correlation between the in-flight calibration source of the instrument and a reference standard blackbody is better than an rms value of 0.5% of full scale.

Falbel, G.↗
NASA NTRS1982

Combining analysis with optimization at Langley Research Center - An evolutionary process

Analytical and computational advances, at Langely Research Center (La RC), contributing to the evolution of computer programs combining analysis and optimization are presented, namely, strength sizing, concurrent strength and flutter sizing, and general optimization. Current work on a software system which executes the analysis and optimization in a sequential rather than concurrent mode is then described, as a step toward the long-term goal at La RC of developing the methodology for such systems. The software system is designated Enginering Analysis Language (EAL)/Programming Structural Synthesis System (PR)SSS), and work is being done on the incorporation of PROSSS into EAL. EAL language can perform most FORTRAN operations, including testing, branching, and looping, and its data base system can easily be accessed by any processor using FORTRAN callable utility subroutines. Some numerical results showing the accuracy of EAL/PROSSS are given.

Rogers, J. L., Jr.↗
NASA NTRS2014

NASA Space Launch System Operations Outlook

The National Aeronautics and Space Administration's (NASA) Space Launch System (SLS) Program, managed at the Marshall Space Flight Center (MSFC), is working with the Ground Systems Development and Operations (GSDO) Program, based at the Kennedy Space Center (KSC), to deliver a new safe, affordable, and sustainable capability for human and scientific exploration beyond Earth's orbit (BEO). Larger than the Saturn V Moon rocket, SLS will provide 10 percent more thrust at liftoff in its initial 70 metric ton (t) configuration and 20 percent more in its evolved 130-t configuration. The primary mission of the SLS rocket will be to launch astronauts to deep space destinations in the Orion Multi- Purpose Crew Vehicle (MPCV), also in development and managed by the Johnson Space Center. Several high-priority science missions also may benefit from the increased payload volume and reduced trip times offered by this powerful, versatile rocket. Reducing the lifecycle costs for NASA's space transportation flagship will maximize the exploration and scientific discovery returned from the taxpayer's investment. To that end, decisions made during development of SLS and associated systems will impact the nation's space exploration capabilities for decades. This paper will provide an update to the operations strategy presented at SpaceOps 2012. It will focus on: 1) Preparations to streamline the processing flow and infrastructure needed to produce and launch the world's largest rocket (i.e., through incorporation and modification of proven, heritage systems into the vehicle and ground systems); 2) Implementation of a lean approach to reach-back support of hardware manufacturing, green-run testing, and launch site processing and activities; and 3) Partnering between the vehicle design and operations communities on state-of-the-art predictive operations analysis techniques. An example of innovation is testing the integrated vehicle at the processing facility in parallel, rather than sequentially, saving both time and money. These themes are accomplished under the context of a new cross-program integration model that emphasizes peer-to-peer accountability and collaboration towards a common, shared goal. Utilizing the lessons learned through 50 years of human space flight experience, SLS is assigning the right number of people from appropriate backgrounds, providing them the right tools, and exercising the right processes for the job. The result will be a powerful, versatile, and capable heavy-lift, human-rated asset for the future human and scientific exploration of space.

Hefner, William Keith↗
NASA NTRS2011

The Planned Soil Moisture Active Passive (SMAP) Mission L-Band Radar/Radiometer Instrument

The Soil Moisture Active/Passive (SMAP) mission is a NASA mission identified by the NRC 'decadal survey' to measure both soil moisture and freeze/thaw state from space. The mission will use both active radar and passive radiometer instruments at L-Band. In order to achieve a wide swath at sufficiently high resolution for both active and passive channels, an instrument architecture that uses a large rotating reflector is employed. The instrument system has completed the preliminary design review (PDR) stage, and detailed instrument design has begun. In addition to providing an overview of the instrument design, two recent design modifications are discussed: 1) The addition of active thermal control to the instrument spun side to provide a more stable, settable thermal environment for the radiometer electronics, and 2) A 'sequential transmit' strategy for the two radar polarization channels which allows a single high-power amplifier to be used.

radiometer↗
DOE OSTI2026

The Myth of Fungible FTE: A Quantitative Assessment of Matrixed Resource Allocation

Matrix organizations allow scientific facilities to share specialized personnel across projects, operations, maintenance, and strategic initiatives. Nominal staffing allocations, however, may not capture the schedule consequences of fragmented individual commitments, limited access to specialist groups, and intermittent availability of key decision makers. We developed a stochas- tic, daily-time-step simulation of a hypothetical medium-sized accelerator-facility project com- prising sequential phases and parallel tasks. Each task requires role-specific work measured in FTE-days. Ordinary personnel may be unavailable because they contribute concurrently to other institutional activities, while designated key roles have independently specified daily un- availability probabilities. An organization-wide priority factor scales the number of people from each functional group who can effectively contribute to the project. It is interpreted as a composite proxy for project access and workforce fragmentation across competing commit- ments. We examined project completion time as a function of this factor and Project Lead unavailability using 100 Monte Carlo runs per condition. Increasing priority factor from 0.1 to 1.0 reduced median completion time from 1708.5 days (interquartile range 1681.5–1735.25) to 390 days (interquartile range 379–399). At priority factor = 0.1, increasing Project Lead unavailability from 0.5 to 0.9 increased median completion time from 1713.5 days (interquartile range 1691–1733.25) to 4,417 days (interquartile range 4271.75–4550.5). The model quantifies the commonly expected sensitivity of project schedules to fragmented resource commitments and limited coordination availability. Within this model, the results also indicate a possible threshold regime in which small increases in workforce availability yield only modest sched- ule improvements until sufficient capacity becomes accessible, after which project performance improves sharply. With further validation and calibration, this quantitative framework could support resource-allocation decisions during initial project planning and subsequent schedule rebaselining.

Bai, Mei [SLAC National Accelerator Laboratory (SL↗
NASA NTRS1984

Preprototype SAWD subsystem

A regenerable, three man preprototype solid amine, water desorbed (SAWD) CO2 removal and concentation subsystem was designed, fabricated, and successfully acceptance tested by Hamilton Standard. The preprototype SAWD incorporates a single solid amine canister to perform the CO2 removal function, an accumulator to provide the CO2 storage and delivery function, and a microprocessor which automatically controls the subsystem sequential operation and performance. The SAWD subsystem was configured to have a CO2 removal and CO2 delivery capability at the rate of 0.12 kg/hr (0.264 lb/hr) over the relative humidity range of 35 to 70%. The controller was developed to provide fully automatic control over the relative humidity range via custom software that was generated specifically for the SAWD subsystem. The preprototype SAWD subsystem demonstrated a total of 281 hours (208) cycles of operation during ten acceptance tests that were conducted over the 3 to 70% relative humidity range. This operation was comprised of 178 hours (128 cycles) in the CO2 overboard mode and 103 hours (80 cycles) in the CO2 reduction mode. The average CO2 removal/delivery rate met or exceeded the design specification rate of 0.12 kg/hr (0.254 lb/hr) for all ten of the acceptance tests.

Nalette, T. A.↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗