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NASA NTRS2003

Testing of Gyroless Estimation Algorithms for the FUSE Spacecraft

The Far Ultraviolet Spectroscopic Explorer (FUSE) is equipped with two ring laser gyros on each of the spacecraft body axes. In May 2001 one gyro failed. It is anticipated that all of the remaining gyros will also fail, based on intensity warnings. In addition to the gyro failure, two of four reaction wheels failed in late 2001. The spacecraft control, now relies heavily on magnetic torque to perform the necessary science maneuvers. The only sensor available during slews is a magnetometer. This paper documents the testing and development of gyroless attitude and rate estimation algorithms for FUSE. The results of two approaches are presented, one relies on a kinematics model for propagation, a method used in aircraft tracking, and the other is a traditional Extended Kalman filter that utilizes Euler's equations in the propagation of the estimated rate. Finally, the question of closed-loop stability is addressed. The ability of the controller to meet the science slew requirements, without the gyros, is tested through simulations.

Thienel, Julie↗

NASA NTRS1994

Gender- and age-related differences in heart rate dynamics: are women more complex than men?

OBJECTIVES. This study aimed to quantify the complex dynamics of beat-to-beat sinus rhythm heart rate fluctuations and to determine their differences as a function of gender and age. BACKGROUND. Recently, measures of heart rate variability and the nonlinear "complexity" of heart rate dynamics have been used as indicators of cardiovascular health. Because women have lower cardiovascular risk and greater longevity than men, we postulated that there are important gender-related differences in beat-to-beat heart rate dynamics. METHODS. We analyzed heart rate dynamics during 8-min segments of continuous electrocardiographic recording in healthy young (20 to 39 years old), middle-aged (40 to 64 years old) and elderly (65 to 90 years old) men (n = 40) and women (n = 27) while they performed spontaneous and metronomic (15 breaths/min) breathing. Relatively high (0.15 to 0.40 Hz) and low (0.01 to 0.15 Hz) frequency components of heart rate variability were computed using spectral analysis. The overall "complexity" of each heart rate time series was quantified by its approximate entropy, a measure of regularity derived from nonlinear dynamics ("chaos" theory). RESULTS. Mean heart rate did not differ between the age groups or genders. High frequency heart rate power and the high/low frequency power ratio decreased with age in both men and women (p < 0.05). The high/low frequency power ratio during spontaneous and metronomic breathing was greater in women than men (p < 0.05). Heart rate approximate entropy decreased with age and was higher in women than men (p < 0.05). CONCLUSIONS. High frequency heart rate spectral power (associated with parasympathetic activity) and the overall complexity of heart rate dynamics are higher in women than men. These complementary findings indicate the need to account for gender-as well as age-related differences in heart rate dynamics. Whether these gender differences are related to lower cardiovascular disease risk and greater longevity in women requires further study.

NASA Discipline Cardiopulmonary↗

NASA NTRS2008

Cooling Properties of the Shuttle Advanced Crew Escape Spacesuit: Results of an Environmental Chamber Experiment

The shuttle crew wears the Advanced Crew Escape Spacesuit (ACES) to protect themselves from cabin decompression and to support bail out during landing. ACES is cooled by a liquid-cooled garment (LCG) that interfaces to a heat exchanger that dumps heat into the cabin. The ACES outer layer is made of Gore-Tex(Registered TradeMark), permitting water vapor to escape while containing oxygen. The crew can only lose heat via insensible water losses and the LCG. Under nominal landing operations, the average cabin temperature rarely exceeds 75 F, which is adequate for the ACES to function. Problem A rescue shuttle will need to return 11 crew members if the previous mission suffers a thermal protection system failure, preventing it from returning safely to Earth. Initial analysis revealed that 11 crew members in the shuttle will increase cabin temperature at wheel stop above 80 F, which decreases the ACES ability to keep crew members cool. Air flow in the middeck of the shuttle is inhomogeneous and some ACES may experience much higher temperatures that could cause excessive thermal stress to crew members. Methods A ground study was conducted to measure the cooling efficiency of the ACES at 75 F, 85 F, and 95 F at 50% relative humidity. Test subjects representing 5, 50, and 95 percentile body habitus of the astronaut corps performed hand ergometry keeping their metabolic rate at 400, 600, and 800 BTU/hr for one hour. Core temperature was measured by rectal probe and skin, while inside and outside the suit. Environmental chamber wall and cooling unit inlet and outlet temperatures were measured using high-resolution thermistors ( 0.2 C). Conclusions Under these test conditions, the ACES was able to protect the core temperature of all test subjects, however thermal stress due to high insensible losses and skin temperature and skin heat flow may impact crew performance. Further research should be performed to understand the impact on cognitive performance.

Hamilton, Douglas↗

NASA NTRS2020

The Role of Composition and Surface Area Variability in Ice Nucleation, and How to Get Rid of It

Ice nucleation active site densities and nucleation rates are commonly determined by measuring the fraction of droplets that freeze at different temperatures. In analysing these experiments it is commonly assumed that variability in the immersed particle surface area and composition within a sample can be neglected, allowing a simple parameterization of ice nucleation efficiencies. Here it is shown that these approximations may result in large error, and translate into a bias in estimated active site densities of about six orders of magnitude. When applied in cloud models it may represent up to 5 K error in cloud glaciation temperature. A solution to this enduring problem is proposed for the first time. It is shown that by performing droplet freezing experiments varying mean particle surface area along with the temperature such a bias can be quantitatively removed. This amounts to differentiating the "freezing rate'' from the ice nucleation coefficient, or, the apparent and the actual active site density of a material. The proposed method will contribute to reduce existing uncertainties in the relative strength of the ice nucleation ability of different aerosol species, and the modeling of mixed-phase clouds.

Barahona, Donifan↗

NASA NTRSDate not supplied

GeoNEX-ML: A Machine Learning System for Earth Observations

Improved capabilities of earth monitoring satellites are enabling a wide range of studies on the environmental effects of climate change, often leveraging the recent advancements in machine learning. At the same time, the new capabilities, including higher spatial resolution and temporal frequency, are expanding the amount of data generated at exponential rates. At the NASA Earth eXchange (NEX), we build deep learning methods to learn from cross sensor satellite-based Earth observations for generating new datasets with efficient processing techniques. Using current generation geostationary satellites on NEX, we present an interchangeable set of machine models to perform spectral adjustment, physical model emulation, LEO-GEO emulation, and optical flow. These tools are used to generate consistent virtual observations across sensors, perform atmospheric correction and cloud detection, and estimate land surface temperature and atmospheric winds. This approach aims to improve the robustness of remotely sensed data processing by learning from diverse sets of observations while enabling near real-time and on-demand capabilities.

Geostationary↗

NASA NTRSDate not supplied

Atmospheric winds with deep optical flow

Atmospheric winds↗

DOE OSTI2019

Exploring the Psychometrics of Common Post-Scenario Human Factors Questionnaires of Workload, Situation Awareness, and Perceived Difficulty

Abstract: The United States (U.S.) Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) program has the primary mission of sustaining operation of the existing commercial nuclear power plants (NPPs) through a multi-pathway approach in conducting research and development (R&D). In this effort, the role of human factors engineering (HFE) has been an integral in ensuring new digital upgrades that are part of the overall main control room modernization strategy for various U.S. NPPs optimize human-system performance and do not introduce new human failure modes. In this process, testing and evaluation of concept (i.e., prototype) human machine interfaces (HMIs) are done in operator-in-the-loop studies at various stages of the HFE modification process, such as during design and verification and validation (V&V) [1]. During these studies, licensed operators go through select scenarios using a testbed, such as a full-scale simulator or at a NPP’s training simulator, to identify potential usability issues and provide general design feedback regarding the new digital HMIs. Human-system performance is measured and evaluated through a range of objective and self-report measures that capture aspects of plant performance, task performance, workload, situation awareness, and anthropometric and ergonomic concerns [2]. The use of post-scenario questionnaires is an acceptable method for gathering measures of workload and situation awareness. To this end, the NASA-Task Load Index (TLX) [e.g., 3, 4, & 5] and Situation Awareness Rating Technique (SART) [e.g., 6 & 7] are common standardized questionnaires used for evaluating workload and situation awareness, respectively. When combined, these questionnaires consist of a total of 15 questions, each using a different rating scale. Debriefs are also done through interviews with operators to gather design insight after each scenario. Since operator- and training simulator-time is limited, a concern during this post-scenario period of operator-in-the-loop studies is the limited time available to run scenarios, administer post-scenario questionnaires, and debrief within the allotted simulator time. To address this potential problem, this paper explores the psychometric characteristics of NASA-TLX, SART, and a common one-question post-scenario usability questionnaire (i.e., the single ease question – SEQ [8]) in effort to inform future development of a condensed questionnaire that captures aspects of workload and situation awareness. This exploratory work uses data from four different operator-in-the-loop studies completed under prior LWRS operator-in-the-loop studies. Findings from this paper should support future development of a consolidated questionnaire that may be used in operator-in-the-loop studies, when time is compressed, that conforms to the HFE scientific and regulatory requirements set for NPP control room modernization.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

TH-CD-209-01: A Greedy Reassignment Algorithm for the PBS Minimum Monitor Unit Constraint

Purpose: To investigate a Greedy Reassignment algorithm in order to mitigate the effects of low weight spots in proton pencil beam scanning (PBS) treatment plans. Methods: To convert a plan from the treatment planning system’s (TPS) to a deliverable plan, post processing methods can be used to adjust the spot maps to meets the minimum MU constraint. Existing methods include: deleting low weight spots (Cut method), or rounding spots with weight above/below half the limit up/down to the limit/zero (Round method). An alternative method called Greedy Reassignment was developed in this work in which the lowest weight spot in the field was removed and its weight reassigned equally among its nearest neighbors. The process was repeated with the next lowest weight spot until all spots in the field were above the MU constraint. The algorithm performance was evaluated using plans collected from 190 patients (496 fields) treated at our facility. The evaluation criteria were the γ-index pass rate comparing the pre-processed and post-processed dose distributions. A planning metric was further developed to predict the impact of post-processing on treatment plans for various treatment planning, machine, and dose tolerance parameters. Results: For fields with a gamma pass rate of 90±1%, the metric has a standard deviation equal to 18% of the centroid value. This showed that the metric and γ-index pass rate are correlated for the Greedy Reassignment algorithm. Using a 3rd order polynomial fit to the data, the Greedy Reassignment method had 1.8 times better metric at 90% pass rate compared to other post-processing methods. Conclusion: We showed that the Greedy Reassignment method yields deliverable plans that are closest to the optimized-without-MU-constraint plan from the TPS. The metric developed in this work could help design the minimum MU threshold with the goal of keeping the γ-index pass rate above an acceptable value.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2021

Analytical Methods and Testbeds for Characterizing Adsorbents and Catalysts for Atmosphere Revitalization of Crewed Spacecraft

Spacecraft environmental control and life support systems (ECLSS) include a number of air revitalization (AR) technologies to provide breathable air and a comfortable living environment to the crew. Crew health and comfort is ensured by controlling human produced CO2 (1 kg person-1 day-1) and water vapor (~2 kg person-1 day-1), and by removing trace contaminants (TCs) from cabin air. These life support functions on-board the International Space Station (ISS) are carried out by the Carbon Dioxide Removal Assembly (CDRA), the Water Processor Assembly (WPA), and the trace contaminant control system (TCCS). During the development of the TCCS, new analytical and theoretical methods were developed in the 1970s for characterizing adsorption and desorption characteristics of activated carbons for the purpose of designing suitable AR technologies required for controlling airborne trace contaminants within spacecraft cabins during long exploration missions. The TCCS removes harmful volatile organic compounds and other trace contaminants from the circulating air. It consists of a granular activated carbon (GAC) bed for the removal of high molecular weight contaminants and ammonia followed by a heated catalytic bed for low molecular weight hydrocarbons. The high temperature catalytic oxidizer (HTCO) of the TCCS, which operates at 400°C and requires 120W average power, removes low molecular weight compounds such as carbon monoxide (CO), formaldehyde (CH2O), and methane (CH4), that pass through the GAC bed. The Air Revitalization Laboratory at the Kennedy Space Center (KSC) was established to develop new analytical methods for evaluating emerging ECLSS technologies for use in future AR architectures. General properties of adsorbents and catalysts are required for trace contaminant control system design calculations and vendor-supplied data are seldom available at relevant process conditions of interest to spacecraft cabin applications. To address this shortcoming, appropriate testbeds were developed to measure the desired properties of AR technologies being considered for use in ECLS architectures. Generally, the testbeds developed at KSC challenge the test media (activated carbon, impregnated activated carbon, catalysts, zeolites, solid amines, or pleated filters) with simulated spacecraft gas streams containing representative mixtures of trace contaminants (volatile organic compounds, ammonia, CO, CO2, or siloxanes) at the flow rates, temperatures, and relative humidity that will be encountered within manned spacecraft. Work performed at KSC funded by NASA’s Advanced Exploration (AES) Program has included: Identifying candidate sorbents to replace commercially obsolete impregnated carbons for NH3 control within the TCCS, characterizing their adsorptive capacities using simulated spacecraft gas streams, and ranking their appropriateness in various AR applications; evaluating novel low temperature catalysts for controlling CO and formaldehyde by traditional and photocatalytic methods for trace contaminant control; development of analytical methods to assess regenerable solid amine performance for CO2 control via pressure swing adsorption. The Air Revitalization lab was also funded to study trace contaminant control by other NASA programs. These include: screening of candidate sorbents for the design of new Charcoal HEPA Integrated Particle Scrubber (CHIPS) filters for removing siloxanes from cabin air; characterizing the performance of an impregnated activated carbon at low humidity for use in ORION ECLS; screening of sorbents for protecting the Sabatier 2.0 catalyst from DMSO2, siloxanes, NH3, and solid amine byproducts.

Monje, Oscar↗

DOE OSTI2024

Characterization of EJ-270 and Ce-doped LiCAF scintillators for the development of high-rate neutron reflectometer detectors

The Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory is anticipated to provide a neutron source with ∼20 times increase in peak brightness than the First Target Station. The neutron reflectometers currently in operation at the First Target Station need to be upgraded due to the increased neutron flux. A prototype neutron detector module based upon a pixelated scintillator array readout by silicon photomultipliers is being developed to address the high-rate challenge faced with future neutron reflectometer instruments at the Second Target Station. Two types of scintillator materials were considered for this detector development, i.e., 6 Li-loaded EJ-270 plastic scintillator and Ce-doped LiCAF single crystal. This paper reports the scintillator characterization results, including light yield, pulse shape discrimination performance, capability to detect thermal neutrons in a high γ-ray field, and γ-ray sensitivity. The number of photons produced per neutron capture by EJ-270 and LiCAF:Ce was measured to be 2176 ± 91 and 2651 ± 108, respectively. EJ-270 demonstrated a good capability to discriminate between neutrons and γ-rays by employing the commonly used charge comparison method (figure-of-merit: 1.13 ± 0.01 for an energy cut of 292–426 keVee) and a reasonable performance when using the time-over-threshold techniques; however, no discrimination was observed from LiCAF:Ce regardless of the pulse shape discrimination approaches utilized, making pulse height discrimination necessary for LiCAF:Ce to differentiate between neutrons and γ-rays. Both EJ-270 and LiCAF:Ce exhibited an acceptable capacity to detect thermal neutrons at high exposure rates up to approximately 584 mR/h. Furthermore, the γ-ray sensitivities measured with a 60 Co source at an exposure rate of around 1145 mR/h were determined to be (6.11 ± 0.87) × 10 −6 and (7.64 ± 1.08) × 10 −7 for EJ-270 and LiCAF:Ce, respectively.

EJ-270↗

DOE OSTI2023

Direct in situ measurements of electrical properties of solid–electrolyte interphase on lithium metal anodes

The solid–electrolyte interphase (SEI) critically governs the performance of rechargeable batteries. An ideal SEI is expected to be electrically insulative to prevent persistently parasitic reactions between the electrode and the electrolyte and ionically conductive to facilitate Faradaic reactions of the electrode. However, the true nature of the electrical properties of the SEI remains hitherto unclear due to the lack of a direct characterization method. Here we use in situ bias transmission electron microscopy to directly measure the electrical properties of SEIs formed on copper and lithium substrates. We reveal that SEIs show a voltage-dependent differential conductance. A higher rate of differential conductance induces a thicker SEI with an intricate topographic feature, leading to an inferior Coulombic efficiency and cycling stability in Li||Cu and Li||LiNi 0.8 Mn 0.1 Co 0.1 O 2 cells. Further, our work provides insight into the targeted design of the SEI with desired characteristics towards better battery performance.

25 ENERGY STORAGE↗

NASA NTRS2014

Ground Testing of the EMCS Seed Cassette for Biocompatibility with the Tardigrade, Hypsibius dujardini

The European Modular Cultivation System, EMCS, was developed by ESA for plant experiments. We performed ground testing to determine whether ARC EMCS seed cassettes could be adapted for use with tardigrades for future spaceflight experiments. Tardigrades (water bears) are small invertebrates that enter the tun state in response to desiccation or other environmental stresses. Tardigrade tuns have suspended metabolism and have been shown to be survive exposure to space vacuum, high pressure, temperature and other stresses. For spaceflight experiments using the EMCS, the organisms ideally must be able to survive desiccation and storage in the cassette at ambient temperature for several weeks prior to the initiation of the experiment by the infusion of water to the cassette during spaceflight. The ability of tardigrades to survive extremes by entering the tun state make them ideal candidates for growth experiments in the EMCS cassettes. The growth substratum in the cassettes is a gridded polyether sulfone (PES) membrane. A blotter beneath the PES membrane contains dried growth medium. The goals of our study were to (1) determine whether tardigrades survive and reproduce on PES membranes, (2) develop a consistent method for dehydration of the tardigrades with high recovery rates upon rehydration, (3) to determine an appropriate food source for the tardigrades that can also be dehydrated/rehydrated and (4) successful mock rehydration experiment in cassettes with appropriate food source. We present results that show successful multigenerational growth of tardigrades on PES membranes with a variety of wet food sources. We have successfully performed a mock rehydration with tardigrades and at least one candidate food, protonema of the moss Polytrichum, that supports multigenerational growth and whose spores germinate quickly enough to match tardigrade feeding patterns post rehydration. Our results indicate that experiments on the ISS using the tardigrade, Hypsibius dujardini and other similar species could successfully be performed in the flight verified hardware of the EMCS seed cassettes.

EMCS s↗

DOE OSTI2017

Rapid assessment of crystal orientation in semi-crystalline polymer films using rotational zone annealing and impact of orientation on mechanical properties

Crystal orientation in semi-crystalline polymers tends to enhance their performance, such as increased yield strength and modulus, along the orientation direction. Zone annealing (ZA) orients the crystal lamellae through a sharp temperature gradient that effectively directs the crystal growth, but the sweep rate (V ZA ) of this gradient significantly impacts the extent of crystal orientation. Here in this work, we demonstrate rotational zone annealing (RZA) as an efficient method to elucidate the influence of V ZA on the crystal morphology of thin films in a single experiment using isotactic poly(1-butene), PB-1, as a model semi-crystalline polymer. These RZA results are confirmed using standard, serial linear ZA to tune the structure from an almost unidirectional oriented morphology to weakly oriented spherulites. The overall crystallinity is only modestly changed in comparison to isothermal crystallization (maximum of 55% from ZA vs. 48% for isothermal crystallization). However, the average grain size increases and the spherulites become anisotropic from ZA. Due to these structural changes, the Young's modulus of the oriented films, both parallel and perpendicular to the spherulite orientation direction, is significantly increased by ZA. The modulus does become anisotropic after ZA due to the directionality in the crystal structure, with more than a threefold increase in the modulus parallel to the orientation direction for the highest oriented film in comparison to the modulus from isothermal crystallization. Lastly, RZA enables rapid identification of conditions to maximize orientation of crystals in thin polymer films, which could find utility in determining conditions to improve crystallinity and performance in organic electronics.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Remarkable enhancement of photocatalytic performance via constructing a novel Z-scheme KNbO{sub 3}/Bi{sub 2}O{sub 3} hybrid material

Highlights: • A series of KNbO{sub 3}/Bi{sub 2}O{sub 3} composite materials with different percentage of KNbO{sub 3} have been prepared by simple methods using Bismuth oxide, niobium pentoxide and potassium hydroxide as precursors. • The rate constants of the best photocatalyst (30 wt.% KNbO{sub 3}/Bi{sub 2}O{sub 3}) for the RhB and MO degradation are about 3.7 times and 4.1 times faster than those of pure Bi{sub 2}O{sub 3} and approximately 6.9 times and 7.1 times faster than those of pure KNbO{sub 3}, respectively. • The composite photocatalyst exhibits a good physical and chemical stability during the photocatalytic reaction process. • Results demonstrat that the migration of photogenerated carriers adopts a direct Z-scheme mechanism and ·O{sup 2−}, ·OH, and h{sup +} are the main reactive species in the photocatalytic process. - Abstract: KNbO{sub 3}/Bi{sub 2}O{sub 3} composite materials with different percentage of KNbO{sub 3} have been prepared by simple methods The structural and optical properties of the resulting samples are thoroughly characterized by XRD, UV–vis DRS, SEM, TEM, and N{sub 2}-sorption analysis. The photocatalytic activities of the as-prepared materials for the degradation of rhodamine B (RhB) and methyl orange (MO) are evaluated under UV-light irradiation. The results indicate that the optimal loading amount of KNbO{sub 3} is 30 wt.% (i. e., 30 wt.% KNbO{sub 3}/Bi{sub 2}O{sub 3}), The rate constants of which for the RhB and MO degradation are about 3.7 times and 4.1 times faster than those of pure Bi{sub 2}O{sub 3} and approximately 6.9 times and 7.1 times faster than those of pure KNbO{sub 3}, respectively. Based on a series of characterizations, it can be concluded that the migration of photogenerated carriers adopts a direct Z-scheme mechanism and ·O{sup 2−}, ·OH, and h{sup +} are the main reactive species in the photocatalytic reactions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Process design tools and techno-economic analysis for capacitive deionization

Capacitive deionization (CDI) devices use cyclical electrosorption on porous electrode surfaces to achieve water desalination. Process modeling and design of CDI systems requires accurate treatment of the coupling among input electrical forcing, input flow rates, and system responses including salt removal dynamics, water recovery, energy storage, and dissipation. Techno-economic analyses of CDI further require a method to calculate and compare between a produced commodity (e.g. desalted water) versus capital and operational costs of the system. In this work, we demonstrate a new modeling and analysis tool for CDI developed as an installable Matlab program that allows direct numerical simulation of CDI dynamics and calculation of key performance and cost parameters. The program is provided for free and is used to run open-source Simulink models. The Simulink environment sends information to the program and allows for a drag and drop design space where users can connect CDI cells to relevant periphery blocks such as grid energy, battery, solar panel, waste disposal, and maintenance/labor cost streams. The program allows for simulation of arbitrary current forcing and arbitrary flow rate forcing of one or more CDI cells. We employ validated well-mixed reactor formulations together with a non-linear circuit model formulation that can accommodate a variety of electric double layer sub-models (e.g. for charge efficiency). The program includes a graphical user interface (GUI) to specify CDI plant parameters, specify operating conditions, run individual tests or parameter batch-mode simulations, and plot relevant results. The techno-economic models convert among dimensional streams of species (e.g. feed, desalted water, and brine), energy, and cost and enable a variety of economic estimates including levelized water costs.

42 ENGINEERING↗

DOE OSTI2016

The effect of cobalt doping on the morphology and electrochemical performance of high-voltage spinel LiNi 0.5 Mn 1.5 O 4 cathode material

In this paper, to reveal the effects of Co-doping on the electrochemical performance of micro-sized LiNi 0.5 Mn 1.5 O 4 (LNMO), undoped LNMO and Co-doped LiCo 0.1 Ni 0.45 Mn 1.45 O 4 (LCoNMO) are synthesized via a PVP-combustion method and calcined at 1000 °C for 6 h. SEM and XRD analyses suggest that Co-doping decreases the particle size and the Li z Ni 1-z O 2 impurity at the calcination temperature of 1000 °C. LCoNMO has much better rate capability while its specific capacity at C/5 is 10% lower than that of LNMO. At 15 C rate, their specific capacities are closed, and the LCoNMO delivers 86.2% capacity relative to C/5, and this value for LNMO is only 77.0%. The D Li + values determined by potential intermittent titration technique (PITT) test of LCoNMO are 1–2 times higher than that of LNMO in most SOC region. The LCoNMO shows very excellent cycling performance, which is the best value compared with literatures. After 1000 cycles, the LCoNMO still delivers 94.1% capacity. Finally, moreover, its coulombic efficiency and energy efficiency keep at 99.84% and over 97.3% during 1 C cycling, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2016

The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)

We report porting of the Divide-Expand-Consolidate Resolution of the Identity second-order Møller–Plesset perturbation (DEC-RI-MP2) method to the graphic processing units (GPUs) using OpenACC compiler directives. It is shown that the OpenACC compiler directives implementation efficiently accelerates the rate-determining step of the DEC-RI-MP2 method with minor implementation effort. Moreover, the GPU acceleration results in a better load balance and thus in an overall scaling improvement of the DEC algorithm. The resulting cross-platform hybrid MPI/OpenMP/OpenACC implementation has scalable and portable performance on heterogeneous HPC architectures. The GPU-enabled code was benchmarked using a reduced version of the S12L test set of Stefan Grimme (Grimme, Chem. Eur. J. 2012, 18, 9955) consisting of supramolecular complexes up to 158 atoms and 4292 contracted basis functions (cc-pVTZ). The test set results demonstrate the general applicability of the DEC-RI-MP2 method showing results consistent with the DEC-RI-MP2 introductory paper (Baudin et al., J. Chem. Phys. 2016, 144, 054102) on molecules of complicated electronic structures. © 2016 Wiley Periodicals, Inc.

Chemistry↗

DOE OSTI2023

Process-structure-property relationships for droplet-on-demand liquid-metal-jetted parts

Liquid metal jetting droplet-on-demand additive manufacturing is an attractive alternative to industry-standard, laser-based metal additive manufacturing techniques that use powder feedstocks and produce large heat affected zones. Liquid metal jetting provides a low feedstock footprint, minimal materials waste, less contamination and inclusions from feedstock, and is compatible with a large range of materials. However, little has been reported on the liquid metal jetting process-structure-property relationships that are crucial to understanding how to consistently print high quality metal parts. We investigate the effects of build plate temperature, infill pattern, and track raster rate on the macro- and microstructure, density, hardness, and tensile strength of metal parts created with our custom droplet-on-demand setup using pure tin feedstock as a surrogate for more relevant structural materials. We found that although the build plate temperature had the largest influence on the structure and properties, the infill pattern is an important factor for optimal structural integrity. It was observed that the track raster rate influenced track-to-track porosity and should be considered in toolpath development. Despite printing in ambient air, we could not identify oxide on the surface or in the bulk of the parts and saw no adverse effects on microstructure or tensile performance. The results and methods of this study will help guide future work in optimizing the liquid metal jetting process to reliably print parts using any liquid metal jetting system for a wide variety of metal feedstocks.

36 MATERIALS SCIENCE↗