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NASA NTRS2009

Development of a Methodology to Gather Seated Anthropometry in a Microgravity Environment

The Constellation Program's Crew Exploration Vehicle (CEV) is required to accommodate the full population range of crewmembers according to the anthropometry requirements stated in the Human-Systems Integration Requirement (HSIR) document (CxP70024). Seated height is one of many critical dimensions of importance to the CEV designers in determining the optimum seat configuration in the vehicle. Changes in seated height may have a large impact to the design, accommodation, and safety of the crewmembers. Seated height can change due to elongation of the spine when crewmembers are exposed to microgravity. Spinal elongation is the straightening of the natural curvature of the spine and the expansion of inter-vertebral disks. This straightening occurs due to fluid shifts in the body and the lack of compressive forces on the spinal vertebrae. Previous studies have shown that as the natural curvature of the spine straightens, an increase in overall height of 3% of stature occurs which has been the basis of the current HSIR requirements. However due to variations in the torso/leg ratio and impact of soft tissue, data is nonexistent as to how spinal elongation specifically affects the measurement of seated height. In order to obtain this data, an experiment was designed to collect spinal elongation data while in a seated posture in microgravity. The purpose of this study was to provide quantitative data that represents the amount of change that occurs in seated height due to spinal elongation in microgravity environments. Given the schedule and budget constraints of ISS and Shuttle missions and the uniqueness of the problem, a methodology had to be developed to ensure that the seated height measurements were accurately collected. Therefore, simulated microgravity evaluations were conducted to test the methodology and procedures of the experiment. This evaluation obtained seat pan pressure and seated height data to a) ensure that the lap restraint provided sufficient restraint to eliminate any gap between the subject s gluteal surface and the seat pan and b) to document any necessary design and procedural changes needed due to the microgravity environment. The methodology and setup used during the simulated microgravity evaluations was replicable to the proposed methodology and setup for in-space missions. A flight-like Shuttle seat, pressure sensors, anthropometer, and existing hardware was used to measure seated height and contact area while experiencing microgravity. The outlying buttock and thigh surface contact areas were collected to determine if the subjects were in contact with the seat pan, while a measurer recorded their seated height with an anthropometer. The Anthropometry and Biomechanics Facility (ABF) completed data collection from three microgravity flights to assess the restraint methods and techniques to be used for the in-flight procedures performed by the crewmembers in orbit. The first flight demonstrated that the restraint system on the seat, used in a nominal configuration, did not sufficiently restrain a person in the seat. The results showed the subjects were not in full contact with the seat pan, resulting in inaccurate sitting height data. Thus, a second flight was conducted to test different restraint system options. The results showed that by 1) changing the restraint system from the nominal 3-points of the 5-point harness, which is used for crewmembers when fully suited with emergency equipment, and 2) rerouting the lap straps around the joint of the backrest, where the backrest and seat pan are joined, resulted in the optimal method to restrain a subject. This rerouting method allowed for the anchor location to change and pull the subjects back into the seat instead of being anchored at the side of the subjects thighs. The results from the third flight validated the final restraint system, which resulted in a verified methodology for collecting seated anthropometry to ultimately determine the amount of spil elongation in a microgravity environment.

Rajulu, Sudhakar↗

DOE OSTI2023

Dynamic Network Analysis of Nuclear Science Literature for Research Influence Assessment

Analyzing nuclear science literature via data-driven methods is a critical step for assessing research influence and technology advancements. Indicators of scholarly activities may be buried in large volumes of nuclear research publications and collaboration networks over time. Mining for relevant scholarly influence trends in large volumes of text can be computationally challenging; however, open-source information on research collaborations over time can offer opportunities to extract meaningful insights. While network centrality analysis of scholarly research provides topology-based insights, additional emphasis on dynamics associated with the diffusion of information through these networks is important. Here this paper represents a step in that direction through the development of a novel dynamic network analysis framework and computational engine to identify key entities and capabilities over time within global scholarly nuclear science collaboration networks. Network theoretic, stochastic simulation, and optimization methods are leveraged to address variability in scholarly interactions, influence propagation, and collaboration patterns via network connections. A topic-aware influence maximization algorithm is developed to address the goal of identifying key influential authors in diverse research topics over time. Efficient parallelized implementation of the algorithm is applied to reduce computational costs. A proof-of-concept case study using open-source Scopus data with 33,517 published nuclear research papers from 2000-2019 is presented and representative analytic insights are generated. Broad implications of these insights are discussed and future research directions are also identified.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

NASA NTRS1989

Power flows and Mechanical Intensities in structural finite element analysis

The identification of power flow paths in dynamically loaded structures is an important, but currently unavailable, capability for the finite element analyst. For this reason, methods for calculating power flows and mechanical intensities in finite element models are developed here. Formulations for calculating input and output powers, power flows, mechanical intensities, and power dissipations for beam, plate, and solid element types are derived. NASTRAN is used to calculate the required velocity, force, and stress results of an analysis, which a post-processor then uses to calculate power flow quantities. The SDRC I-deas Supertab module is used to view the final results. Test models include a simple truss and a beam-stiffened cantilever plate. Both test cases showed reasonable power flow fields over low to medium frequencies, with accurate power balances. Future work will include testing with more complex models, developing an interactive graphics program to view easily and efficiently the analysis results, applying shape optimization methods to the problem with power flow variables as design constraints, and adding the power flow capability to NASTRAN.

Hambric, Stephen A.↗

DOE OSTI2017

Robust optimisation-based microgrid scheduling with islanding constraints

This paper proposes a robust optimization based optimal scheduling model for microgrid operation considering constraints of islanding capability. Our objective is to minimize the total operation cost, including generation cost and spinning reserve cost of local resources as well as purchasing cost of energy from the main grid. In order to ensure the resiliency of a microgrid and improve the reliability of the local electricity supply, the microgrid is required to maintain enough spinning reserve (both up and down) to meet local demand and accommodate local renewable generation when the supply of power from the main grid is interrupted suddenly, i.e., microgrid transitions from grid-connected into islanded mode. Prevailing operational uncertainties in renewable energy resources and load are considered and captured using a robust optimization method. With proper robust level, the solution of the proposed scheduling model ensures successful islanding of the microgrid with minimum load curtailment and guarantees robustness against all possible realizations of the modeled operational uncertainties. Numerical simulations on a microgrid consisting of a wind turbine, a PV panel, a fuel cell, a micro-turbine, a diesel generator and a battery demonstrate the effectiveness of the proposed scheduling model.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Radioisotope Identification with List-Mode Gamma-Ray Data

This work explores the potential of utilizing temporal data from gamma-ray detectors, known as list-mode data, to enhance radioisotope identification. Traditional identification methods, which rely on full gamma-ray spectrum analysis, often require long dwell times and struggle with spectra containing similarly spaced spectral peaks. We hypothesize that by leveraging the probabilistic nature of nuclear decay and the time-encoded information from decay sequences and interactions with surrounding materials, we can improve classification accuracy over static spectral analysis. This research examines the temporal content of list-mode data through exploratory data analysis via correlation discovery and qualitative distribution analysis. Additionally, we propose a probabilistic classification model that can utilize spectral data, temporal data, or both to determine if the incorporation of temporal information improves radioisotope identification. Our findings suggest that the temporal information present in list-mode gamma-ray data has merit and should be further investigated to develop more robust and optimal methods for utilizing this temporal information in applications requiring radioisotope identification.

List-mode data↗

DOE OSTI2014

Stochastic growth logistic model with aftereffect for batch fermentation process

In this paper, the stochastic growth logistic model with aftereffect for the cell growth of C. acetobutylicum P262 and Luedeking-Piret equations for solvent production in batch fermentation system is introduced. The parameters values of the mathematical models are estimated via Levenberg-Marquardt optimization method of non-linear least squares. We apply Milstein scheme for solving the stochastic models numerically. The effciency of mathematical models is measured by comparing the simulated result and the experimental data of the microbial growth and solvent production in batch system. Low values of Root Mean-Square Error (RMSE) of stochastic models with aftereffect indicate good fits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2008

Science Goals in Radiation Protection for Exploration

Space radiation presents major challenges to future missions to the Earth s moon or Mars. Health risks of concern include cancer, degenerative and performance risks to the central nervous system, heart and lens, and the acute radiation syndromes. The galactic cosmic rays (GCR) contain high energy and charge (HZE) nuclei, which have been shown to cause qualitatively distinct biological damage compared to terresterial radiation, such as X-rays or gamma-rays, causing risk estimates to be highly uncertain. The biological effects of solar particle events (SPE) are similar to terresterial radiation except for their biological dose-rate modifiers; however the onset and size of SPEs are difficult to predict. The high energies of GCR reduce the effectiveness of shielding, while SPE s can be shielded however the current gap in radiobiological knowledge hinders optimization. Methods used to project risks on Earth must be modified because of the large uncertainties in projecting health risks from space radiation, and thus impact mission requirements and costs. We describe NASA s unique approach to radiation safety that applies probabilistic risk assessments and uncertainty based criteria within the occupational health program for astronauts and to mission design. The two terrestrial criteria of a point estimate of maximum acceptable level of risk and application of the principle of As Low As Reasonably Achievable (ALARA) are supplemented by a third requirement that protects against risk projection uncertainties using the upper 95% confidence level (CL) in radiation risk projection models. Exploration science goals in radiation protection are centered on ground-based research to achieve the necessary biological knowledge, and in the development of new technologies to improve SPE monitoring and optimize shielding. Radiobiology research is centered on a ground based program investigating the radiobiology of high-energy protons and HZE nuclei at the NASA Space Radiation Laboratory (NSRL) located at DoE s Brookhaven National Laboratory in Upton, NY. We describe recent NSRL results that are closing the knowledge gap in HZE radiobiology and improving exploration risk estimates. Linking probabilistic risk assessment to research goals makes it possible to express risk management objectives in terms of quantitative metrics, which include the number of days in space without exceeding a given risk level within well defined confidence limits, and probabilistic assessments of the effectiveness of design trade spaces such as material type, mass, solar cycle, crew selection criteria, and biological countermeasures. New research in SPE alert and risk assessment, individual radiation sensitivity, and biological countermeasure development are described.

Cucinotta, Francs A.↗

NASA NTRS2014

Tuning Monotonic Basin Hopping: Improving the Efficiency of Stochastic Search as Applied to Low-Thrust Trajectory Optimization

Trajectory optimization methods using monotonic basin hopping (MBH) have become well developed during the past decade [1, 2, 3, 4, 5, 6]. An essential component of MBH is a controlled random search through the multi-dimensional space of possible solutions. Historically, the randomness has been generated by drawing random variable (RV)s from a uniform probability distribution. Here, we investigate the generating the randomness by drawing the RVs from Cauchy and Pareto distributions, chosen because of their characteristic long tails. We demonstrate that using Cauchy distributions (as first suggested by J. Englander [3, 6]) significantly improves monotonic basin hopping (MBH) performance, and that Pareto distributions provide even greater improvements. Improved performance is defined in terms of efficiency and robustness. Efficiency is finding better solutions in less time. Robustness is efficiency that is undiminished by (a) the boundary conditions and internal constraints of the optimization problem being solved, and (b) by variations in the parameters of the probability distribution. Robustness is important for achieving performance improvements that are not problem specific. In this work we show that the performance improvements are the result of how these long-tailed distributions enable MBH to search the solution space faster and more thoroughly. In developing this explanation, we use the concepts of sub-diffusive, normally-diffusive, and super-diffusive random walks (RWs) originally developed in the field of statistical physics.

autonomous↗

DOE OSTI2015

Implementation, capabilities, and benchmarking of Shift, a massively parallel Monte Carlo radiation transport code

This paper discusses the implementation, capabilities, and validation of Shift, a massively parallel Monte Carlo radiation transport package developed and maintained at Oak Ridge National Laboratory. It has been developed to scale well from laptop to small computing clusters to advanced supercomputers. Special features of Shift include hybrid capabilities for variance reduction such as CADIS and FW-CADIS, and advanced parallel decomposition and tally methods optimized for scalability on supercomputing architectures. Shift has been validated and verified against various reactor physics benchmarks and compares well to other state-of-the-art Monte Carlo radiation transport codes such as MCNP5, CE KENO-VI, and OpenMC. Some specific benchmarks used for verification and validation include the CASL VERA criticality test suite and several Westinghouse AP1000 ® problems. These benchmark and scaling studies show promising results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Fully quantum algorithm for mesoscale fluid simulations with application to partial differential equations

Fluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow simulations. We show that lattice-based mesoscale numerical methods can be executed as efficient quantum algorithms due to their statistical features. This approach revises a quantum algorithm for lattice gas automata to reduce classical computations and state preparation at every time step. For this, the algorithm approximates the qubit relative phases and subtracts them at the end of each time step. Phases are evaluated using the iterative phase estimation algorithm and subtracted using single-qubit rotation phase gates. Further, this method optimizes the quantum resource required and makes it more appropriate for near-term quantum hardware. We also demonstrate how the checkerboard deficiency that the D1Q2 scheme presents can be resolved using the D1Q3 scheme. The algorithm is validated by simulating two canonical partial differential equations: the diffusion and Burgers' equations on different quantum simulators. We find good agreement between quantum simulations and classical solutions for the presented algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

SU-E-T-644: QuAArC: A 3D VMAT QA System Based On Radiochromic Film and Monte Carlo Simulation of Log Files

Purpose: VMAT involves two main sources of uncertainty: one related to the dose calculation accuracy, and the other linked to the continuous delivery of a discrete calculation. The purpose of this work is to present QuAArC, an alternative VMAT QA system to control and potentially reduce these uncertainties. Methods: An automated MC simulation of log files, recorded during VMAT treatment plans delivery, was implemented in order to simulate the actual treatment parameters. The linac head models and the phase-space data of each Control Point (CP) were simulated using the EGSnrc/BEAMnrc MC code, and the corresponding dose calculation was carried out by means of BEAMDOSE, a DOSXYZnrc code modification. A cylindrical phantom was specifically designed to host films rolled up at different radial distances from the isocenter, for a 3D and continuous dosimetric verification. It also allows axial and/or coronal films and point measurements with several types of ion chambers at different locations. Specific software was developed in MATLAB in order to process and evaluate the dosimetric measurements, which incorporates the analysis of dose distributions, profiles, dose difference maps, and 2D/3D gamma index. It is also possible to obtain the experimental DVH reconstructed on the patient CT, by an optimization method to find the individual contribution corresponding to each CP on the film, taking into account the total measured dose, and the corresponding CP dose calculated by MC. Results: The QuAArC system showed high reproducibility of measurements, and consistency with the results obtained with the commercial system implemented in the verification of the evaluated treatment plans. Conclusion: A VMAT QA system based on MC simulation and high resolution dosimetry with film has been developed for treatment verification. It shows to be useful for the study of the real VMAT capabilities, and also for linac commissioning and evaluation of other verification devices.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2024

Transmission Interface Limits for High-Spatial Resolution Capacity Expansion Modeling

Large-scale capacity expansion models typically rely on estimates of the power transfer limits between modeled zones. Accurate estimation of these interface transfer limits (ITLs) requires modeling the underlying transmission network. Here we expand on a maximum flow optimization method that uses linearized power flow to estimate transfer limits. We apply this method to a data set of the U.S. transmission network to estimate ITLs between U.S. counties. By calculating ITLs using different subsets of the network, we evaluate how the size of the network used in the estimation affects the results. The results show diminishing returns to ITL accuracy after six hops, suggesting that a network subset can reasonably be used to approximate ITLs. The county-level estimates produced in this study will support more spatially resolved capacity expansion modeling and will help inform policy making at local and national levels.

capacity planning↗

NASA NTRS1993

Integrated design and manufacturing for the high speed civil transport

In June 1992, Georgia Tech's School of Aerospace Engineering was awarded a NASA University Space Research Association (USRA) Advanced Design Program (ADP) to address 'Integrated Design and Manufacturing for the High Speed Civil Transport (HSCT)' in its graduate aerospace systems design courses. This report summarizes the results of the five courses incorporated into the Georgia Tech's USRA ADP program. It covers AE8113: Introduction to Concurrent Engineering, AE4360: Introduction to CAE/CAD, AE4353: Design for Life Cycle Cost, AE6351: Aerospace Systems Design One, and AE6352: Aerospace Systems Design Two. AE8113: Introduction to Concurrent Engineering was an introductory course addressing the basic principles of concurrent engineering (CE) or integrated product development (IPD). The design of a total system was not the objective of this course. The goal was to understand and define the 'up-front' customer requirements, their decomposition, and determine the value objectives for a complex product, such as the high speed civil transport (HSCT). A generic CE methodology developed at Georgia Tech was used for this purpose. AE4353: Design for Life Cycle Cost addressed the basic economic issues for an HSCT using a robust design technique, Taguchi's parameter design optimization method (PDOM). An HSCT economic sensitivity assessment was conducted using a Taguchi PDOM approach to address the robustness of the basic HSCT design. AE4360: Introduction to CAE/CAD permitted students to develop and utilize CAE/CAD/CAM knowledge and skills using CATIA and CADAM as the basic geometric tools. AE6351: Aerospace Systems Design One focused on the conceptual design refinement of a baseline HSCT configuration as defined by Boeing, Douglas, and NASA in their system studies. It required the use of NASA's synthesis codes FLOPS and ACSYNT. A criterion called the productivity index (P.I.) was used to evaluate disciplinary sensitivities and provide refinements of the baseline HSCT configuration. AE6352: Aerospace Systems Design Two was a continuation of Aerospace Systems Design One in which wing concepts were researched and analyzed in more detail. FLOPS and ACSYNT were again used at the system level while other off-the-shelf computer codes were used for more detailed wing disciplinary analysis and optimization. The culmination of all efforts and submission of this report conclude the first year's efforts of Georgia Tech's NASA USRA ADP. It will hopefully provide the foundation for next year's efforts concerning continuous improvement of integrated design and manufacturing for the HSCT.

Source record↗

DOE OSTI2014

MO-F-16A-05: Spot-Scanning Proton Therapy Patient-Specific Quality Assurance: Our Methodology and Results From 295 Treatment Plans

Purpose: To report on the patient-specific quality assurance (PSQA) results for 295 spot-scanning proton therapy treatment plans from the MD Anderson PTC-Houston. We show how the results differed by treatment site and how they were affected by the treatment plan optimization method and by a range shifter in the treatment field. We also discuss some causes of PSQA problems. Methods: The PSQA procedure, which is designed to verify both the accuracy of the treatment planning system's (Eclipse™ v8.9) dose calculations and the dose delivery of the Hitachi PROBEAT synchrotron, consists of (1) an end-to-end test in which the beam is delivered and measured at the prescribed gantry angle, and (2) additional dose plane measurements made from gantry angle 270°. HPlusQA™ software automatically performs the gamma analysis with criteria 3% (dose tolerance), 3 mm (distance-to-agreement, DTA) and 2%, 2 mm. Passing is defined as at least 90% of the pixels having a gamma score less than 1. Results: The PSQA gamma passing rate was 96.2% for 3%, 3 mm, and 85.3% for 2%, 2 mm. The rate depended on the treatment site. For example, the 3%, 3 mm passing rate was 95% for head and neck plans, vs 100% for prostate plans. The passing rates of multi- vs. single-field optimization plans did not significantly differ. However, the rate for fields with range shifters was 94.8±0.6%, vs 99.0±0.6% for those without (p = 0.002). Longitudinal dose gradients caused most of the low scores. Overestimation of the calculated dose proximal to the spread-out Bragg peak (SOBP) caused many of the others. Conclusion: The planned and delivered doses consistently agreed within tolerance levels. Minor dose modeling deficiencies remain proximal to the SOBP. The 3% dose tolerance, 3 mm DTA, with 90% pixel passing rate is a reasonable action level for 2D gamma comparisons.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2020

Resources from Water-Rock Interactions for Future Human Exploration of Mars

One of the most exciting endeavors in modern space exploration is extended human exploration of the Moon and Mars. We have entered a new phase in the human venture where we seek to expand our "...presence deeper into space and to the Moon for sustainable long-term exploration and utilization". With this endeavor come new challenges. Among them is the requirement for In Situ Resource Utilization (ISRU) methods to supplement or replace materials transported from Earth. The energy required to leave Earth's gravity well is immense, as is well illustrated by the nearly 3000 metric ton Saturn V required to deliver a payload of less than 50 metric tons to the Moon during the Apollo era. Much of this mass is propellant. Launch vehicles from Earth into space are generally 85 to 95% propellant (oxidizer + fuel) by mass. Potential ascent vehicles from Mars would also need to be approximately 80% propellant by mass to return to Earth. ISRU of fuel reactants could exchange delivered fuel mass directly for payload mass on the order of several metric tons. Devices like MOXIE are being designed to address the oxidizer component. However, 40% of the propellant mass in an ascent vehicle is the fuel reactant, and ISRU of this component has not been addressed for Mars or the Moon. Toward addressing this need, we have begun to develop and optimize methods to generate and recover fuel components, including H2, from Lunar and Martian relevant materials as potential in situ resources for future extended human missions. Hydrogen is an ideal resource to target. Not only can H2 be used directly as part of a propellant, it can also be used as a component in other fuels, such as methane. It is useful agriculturally for fixing nitrogen and can be oxidized to produce heat and water.

Adcock, C. T.↗

DOE OSTI2024

Transmission Interface Limits for High-Spatial Resolution Capacity Expansion Modeling

capacity planning↗

DOE OSTI2021

Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

Conspectus The variability of chemical bonding in open-shell transition-metal complexes not only motivates their study as functional materials and catalysts but also challenges conventional computational modeling tools. Here, tailoring ligand chemistry can alter preferred spin or oxidation states as well as electronic structure properties and reactivity, creating vast regions of chemical space to explore when designing new materials atom by atom. Although first-principles density functional theory (DFT) remains the workhorse of computational chemistry in mechanism deduction and property prediction, it is of limited use here. DFT is both far too computationally costly for widespread exploration of transition-metal chemical space and also prone to inaccuracies that limit its predictive performance for localized d electrons in transition-metal complexes. These challenges starkly contrast with the well-trodden regions of small-organic-molecule chemical space, where the analytical forms of molecular mechanics force fields and semiempirical theories have for decades accelerated the discovery of new molecules, accurate DFT functional performance has been demonstrated, and gold-standard methods from correlated wavefunction theory can predict experimental results to chemical accuracy. The combined promise of transition-metal chemical space exploration and lack of established tools has mandated a distinct approach. In this Account, we outline the path we charted in exploration of transition-metal chemical space starting from the first machine learning (ML) models (i.e., artificial neural network and kernel ridge regression) and representations for the prediction of open-shell transition-metal complex properties. The distinct importance of the immediate coordination environment of the metal center as well as the lack of low-level methods to accurately predict structural properties in this coordination environment first motivated and then benefited from these ML models and representations. Once developed, the recipe for prediction of geometric, spin state, and redox potential properties was straightforwardly extended to a diverse range of other properties, including in catalysis, computational “feasibility”, and the gas separation properties of periodic metal–organic frameworks. Interpretation of selected features most important for model prediction revealed new ways to encapsulate design rules and confirmed that models were robustly mapping essential structure–property relationships. Encountering the special challenge of ensuring that good model performance could generalize to new discovery targets motivated investigation of how to best carry out model uncertainty quantification. Distance-based approaches, whether in model latent space or in carefully engineered feature space, provided intuitive measures of the domain of applicability. With all of these pieces together, ML can be harnessed as an engine to tackle the large-scale exploration of transition-metal chemical space needed to satisfy multiple objectives using efficient global optimization methods. In practical terms, bringing these artificial intelligence tools to bear on the problems of transition-metal chemical space exploration has resulted in ML-model assessments of large, multimillion compound spaces in minutes and validated new design leads in weeks instead of decades.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Bayesian optimization of entropy-stabilized metal fluoride conversion cathodes and their synthesis

Fluoride-based conversion cathodes are promising for next-generation Li ion batteries because of their high voltage and energy densities. High entropy earth abundant fluoride cathodes are attractive for sustainable battery because of the potentially higher cycling stability. While Ni and Co containing equimolar alloys stabilized by high entropy were considered previously, Ni and Co free non-equimolar metal alloy compositions might offer new opportunities to increase materials stability and average voltage. This opportunity was pursued using Bayesian optimization of average voltage for the computational prediction of (Fe x1 Cu x2 Zn x3 Mn x4 Mg x5 )F 2 cathode chemistries. Theoretical voltage, room temperature free energy, and electronic structure of potentially high voltage compositions were computed using density functional theory calculations. Here, the experimental realization of non-equimolar quinary Co and Ni free fluorides with stable rutile single phase and improved conversion reaction voltage by up to 28 % compared to the equimolar alloy demonstrated the power of Bayesian optimization methods for the computationally guided experimental synthesis of fluoride cathodes. Finally, non-equimolar cathode chemistries were found with cycling stability superior to known multi-element fluorides.

25 ENERGY STORAGE↗