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DOE OSTI2021

Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm + ][BF 4 - ] and [BMIm + ][TFSI - ] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Lattice Anisotropy-Driven Reduction of Phonon Velocities in Black Phosphorus

Phonon dynamics and transport determine how heat is utilized and dissipated in materials. In 2D systems for optoelectronics and thermoelectrics, the impact of nanoscale material structure on phonon propagation is central to controlling thermal conduction. Here, we directly observe in-plane coherent acoustic phonon propagation in black phosphorus (BP) using ultrafast electron microscopy. We identify a significant reduction of the group velocities in directions intermediate to the armchair and zigzag lattice directions. Using a machine learning-based model with an >8000 atom supercell, we find that this slowing results from the mixing of in-plane transverse and longitudinal acoustic phonons and is independent of broken symmetries of edge reconstructions. In conclusion, this work demonstrates how coherent phonon transport is sensitive to propagation direction in the lattice plane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2007

Developing Carbon Nanotube Standards at NASA

Single wall carbon nanotubes (SWCNTs) are currently being produced and processed by several methods. Many researchers are continuously modifying existing methods and developing new methods to incorporate carbon nanotubes into other materials and utilize the phenomenal properties of SWCNTs. These applications require availability of SWCNTs with known properties and there is a need to characterize these materials in a consistent manner. In order to monitor such progress, it is critical to establish a means by which to define the quality of SWCNT material and develop characterization standards to evaluate of nanotube quality across the board. Such characterization standards should be applicable to as-produced materials as well as processed SWCNT materials. In order to address this issue, NASA Johnson Space Center has developed a protocol for purity and dispersion characterization of SWCNTs (Ref.1). The NASA JSC group is currently working with NIST, ANSI and ISO to establish purity and dispersion standards for SWCNT material. A practice guide for nanotube characterization is being developed in cooperation with NIST (Ref.2). Furthermore, work is in progress to incorporate additional characterization methods for electrical, mechanical, thermal, optical and other properties of SWCNTs.

Nikolaev, Pasha↗

NASA NTRS2021

Evaluation of vicarious calibration for airborne sensors using RadCalNet

Vicarious calibration approaches using in-situ measurements are key techniques applied to on-orbit remote sensors. The in-situ measurements have advantages in terms of traceability and quantifiable accuracy that make them ideal for inter-consistency studies of on-orbit sensors. The Committee on Earth Observation Satellites Working Group on Calibration and Validation Infrared Visible Optical Sensors initiated the Radiometric Calibration Network (RadCalNet) to provide automated surface and top-of-atmosphere (TOA) reflectance data from multiple participating ground sites to the worldwide user community. RadCalNet standardizes protocols for collecting data, processes TOA reflectance, and provides International System of Units traceable uncertainty budgets for the five currently operating sites. RadCalNet data from the Railroad Valley Playa, Nevada, site was used to provide an SI-traceable, absolute radiometric calibration of the Enhanced MODIS Airborne Simulator as part of an overflight of opportunity during the FIREX-AQ campaign. The results shown here demonstrate the utility of RadCalNet data for absolute radiometric calibration of airborne imagers making flights of opportunity without the need for coordination with a field validation team.

Sensors↗

DOE OSTI2022

Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells

Materials optimization for organic solar cells (OSCs) is a highly active field, with many approaches using empirical experimental synthesis, computational brute force to screen a subset of chemical space, or generative machine learning methods that often require significant training sets. While these methods may find high-performing materials, they can be inefficient and time-consuming. Genetic algorithms (GAs) are an alternative approach, allowing for the “virtual synthesis” of molecules and a prediction of their “fitness” for some property, with new candidates suggested based on good characteristics of previously generated molecules. In this work, a GA is used to discover high-performing unfused non-fullerene acceptors (NFAs) based on an empirical prediction of power conversion efficiency (PCE) and provides design rules for future work. The electron-withdrawing/donating strength, as well as the sequence and symmetry, of those units are examined. The utilization of a GA over a brute-force approach resulted in speedups up to 1.8 × 10 12 . New types of units, not frequently seen in OSCs, are suggested, and in total 5426 NFAs are discovered with the GA. Of these, 1087 NFAs are predicted to have a PCE greater than 18%, which is roughly the current record efficiency. While the symmetry of the sequence showed no correlation with PCE, analysis of the sequence arrangement revealed that higher performance can be achieved with a donor core and acceptor end groups. Future NFA designs should consider this strategy as an alternative to the current A-D-A'-D-A architecture.

14 SOLAR ENERGY↗

DOE OSTI2024

Combinatorial Membrane Synthesis: Fundamentals of Hybrid Metal-Organic Brush (MOB) Membranes for Organic Solvent Nanofiltration (Renewal)

(a) Goals: The goals of our current 3-year research project are (i) expansion of the novel modification technique Single Electron Transfer- Living Radical Polymerization (SET-LRP) to graft polymer brushes on a polyimide stable support followed by characterization and testing of the ensuing membrane (ii) stiffen brush network utilizing (a) metal organic frameworks and (b) covalent bonds formed as a result of crosslinking the grafted brush network. (b) Approach: The approach taken for this research was: (i) to graft branches terminated with a carboxyl group on each bristle (or bristle branch) allowing (a) metal immobilization to form MOF-like structures between branches or (b) crosslink bristles using aliphatic or aromatic diamines; (ii) to test the performance of the membranes using organic dyes, pure solvents (alcohols) and industrially relevant organic solvent separations; and (iii) to characterize these modified brush membranes. (c) Findings: The significant findings from the past one year are summarized below (papers resulting from this work are listed below and in D. PUBLICATIONS and relevant references are found in E. REFERENCES.

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NASA NTRS1984

Tethers in space: Birth and growth of a new avenue to space utilization

The evolution of the ideas of tether applications in space are traced from its origin in the last century past a dormant period of sixty-five years to the mid-seventies. At that time as a consequence of major revival efforts, NASA entered into serious investigations of the theoretical and practical feasibility of a large number of tethered concepts in space. These efforts culminated in the establishment of the Tethered Satellite System Project now at NASA in the advanced development phase. Extensive planning efforts are described, first, through a Tether Applications in Space Workshop which generated additional concepts and provided overall assessments and recommendations to NASA, and then through a NASA inter-center Tether Applications in Space Task Group which generated a four year program plan in the areas of further studies, technology, work and science and applications of tethers in space. An outlook into the future of tether applications that approaches some of the goals of the early visionaries is offered.

Vontiesenhausen, G.↗

DOE OSTI2024

Using Gamification to Enhance Mastery of Network Security Concepts

Gamification has proven to be effective in engaging and encouraging people to work towards and achieve goals. Many students struggle to focus on schoolwork, due to a lack of interest, lack of understanding, or other factors unique to the student. Applying gamification elements to education can help engage these students in learning their course material and help them excel academically. This study examines the effectiveness of using gamification techniques to enhance the learning experience in college Computer Science courses. A video game application is utilized to review and reinforce cybersecurity concepts that students have already been taught in class. Previous work has been made on a prototype game build that teaches about ARP (Address Resolution Protocol) components. The focus of this study is to refine and develop the structure of the prototype into a more interactive and enjoyable format with non-competitive and captivating activities that allow students to study at their own pace. An updated version of the game was created that focused on reaching a balance between education and entertainment. The game was used by students enrolled in a cybersecurity class, where pre-survey, post-survey and a focus group interview were conducted to determine how effective the updated version is compared to the current build, in addition to how effective the gamification method is regarding student retention of taught material. The pre-survey and post-survey results revealed an increase in interest and mastery of cybersecurity concepts as a result of playing the game. Students found value in the game as both a method of reviewing material taught in class and an entertaining and engaging game. These results show potential in using gamification in cybersecurity and education.

Hilliard, Kevin↗

NASA NTRS2016

Psychological Support Operations and the ISS One-Year Mission

Since NASA began human presence on the International Space Station (ISS) in November 1998, crews have spent two to seven months onboard. In March 2015 NASA and Russia embarked on a new era of ISS utilization, with two of their crewmembers conducting a one-year mission onboard ISS. The mission has been useful for both research and mission operations to better understand the human, technological, mission management and staffing challenges that may be faced on missions beyond Low Earth Orbit. The work completed during the first 42 ISS missions provided the basis for the pre-flight, in-flight and post-flight work completed by NASA's Space Medicine Operations Division, while our Russian colleagues provided valuable insights from their long-duration mission experiences with missions lasting 10-14 months, which predated the ISS era. Space Medicine's Behavioral Health and Performance Group (BHP) provided pre-flight training, evaluation, and preparation as well as in-flight psychological support for the NASA crewmember. While the BHP team collaboratively planned for this mission with the help of all ISS international partners within the Human Behavior and Performance Working Group to leverage their collective expertise, the US and Russian BHP personnel were responsible for their respective crewmembers. The presentation will summarize the lessons and experience gained within the areas identified by this Working Group as being of primary importance for a one-year mission.

Beven, G.↗

NASA NTRSDate not supplied

Assessment of Cloud Fraction Derived from a New Geostationary Satellite Cloud Retrieval Algorithm for CERES and Progress Towards Cross-platform Continuity

For over two decades The Clouds and the Earth’s Radiant Energy System (CERES) project has produced long-term records of top-of-atmosphere (TOA) and surface irradiances for detecting changes in the Earth’s radiation budget and advancing understanding of how clouds contribute to those changes. Accurate characterization of the spatial and temporal distributions of clouds are a critical component for producing CERES datasets. The CERES Cloud Working Group (CWG) derives cloud properties from both geostationary (GEO) and low-Earth orbit (LEO) satellite sensors in order to provide complete global coverage at hourly temporal resolution. However, the use of multiple sensors to provide this spatiotemporal coverage throughout a long-term record presents some challenges, because the various sensors generally have different spectral band characteristics (e.g., spectral band width and response) and spatial resolution. These differences can result in spatial artifacts at the coverage boundary between two sensors or temporal artifacts when one sensor replaces another in the record. For the upcoming Edition 5 release of CERES products, the CWG is developing cloud retrieval algorithms which utilize only spectral bands common to most modern passive satellite radiometers and account for differences in spectral width and response. The goal with this approach is to provide global cloud properties for CERES with greater cross-platform consistency than the previous Edition 4 products and thus mitigate artifacts which are evident at the interface of two sensors. This study focuses on retrieval of total cloud fraction from various GEO sensors, and we use Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) observations to assess the accuracy of total cloud fraction derived from the various sensors. The Edition 5 cloud mask algorithm depends on estimates of cloud-free TOA spectral radiances to differentiate clear and cloudy conditions, and CALIOP is used to assess the accuracy of those estimates when cloud-free conditions are indeed observed.

CALIOP↗

NASA NTRS2004

Beyond Mechanism Design

The field of mechanism design is concerned with setting (incentives superimposed on) the utility functions of a group of players so as to induce desirable joint behavior of those players. It arose in the context of traditional equilibrium game theory applied to games involving human players. This has led it to have many implicit restrictions, which strongly limits its scope. In particular, it ignores many issues that are crucial for systems that are large (and therefore far off-equilibrium in general) and/or composed of non-human players (e.g., computer-based agents). This also means it has concentrated on issues that are often irrelevant in those broader domains (e.g., incentive compatibility). This paper illustrates these shortcomings by reviewing some of the recent theoretical work on the design of collectives, a body of work that constitutes a substantial broadening of mechanism design. It then presents computer experiments based on a recently suggested nanotechnology testbed that demonstrates the power of that extended version of mechanism design.

Wolpert, David H.↗

DOE OSTI2024

Risk-based System Upgrade Planning for AOT-IC [Capstone Project]

The Accelerator Operations and Technology Instrumentation and Controls Group (AOT IC) at the Los Alamos Neutron Science Center (LANSCE) has established a comprehensive risk-based system upgrade planning strategy which has been utilized as a tool to prioritize system upgrade projects for the past several years. A challenge with the current system is that the group often lacks the data to quantify the probability and impact of system failures, so the group often relies instead on qualitative risk assessments as well as evaluations of a potential upgrade project’s alignment with group strategy and vision to prioritize projects. A proposed framework to enable quantitative risk probability and impact assessments has been developed and tested on three pilot systems chosen to broadly represent the types and conditions of equipment used by the group. The proposed framework incorporates availability data gathered from the LANSCE control room logbooks and the LANSCE work control system, as well as a system health evaluation which is conducted from a variety of resources to assess the probability of equipment failure. The impact of system failure is viewed from the perspective of impact on mission and schedule, where spares status, system documentation status, and the functional distribution of deployed systems are used to quantify these impacts.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Surface chemical trapping of optical cycling centers

Quantum information processors based on trapped atoms utilize laser-induced optical cycling transitions for state preparation and measurement. These transitions consist of an electronic excitation from the ground to an excited state and a decay back to the initial ground state, associated with a photon emission. While this technique has been used primarily with atoms, it has also recently been shown to work for some divalent metal hydroxides ( e.g. SrOH) and alkoxides ( e.g. SrOCH 3 ). Additionally, this extension to molecules is possible because these molecules feature nearly isolated, atomic-like ground and first-excited electronic states centered on the radical metal atom. We theoretically investigate the extension of this idea to a larger scale by growing the alkyl group, R, beyond the initial methyl group, CH 3 , while preserving the isolated and highly vertical character of the electronic excitation on the radical metal atom, M. Theory suggests that in the limit as the size of the ligand carbon chain increases, it can be considered a functionalized diamond (or cubic boron nitride) surface. Several requirements must be observed for the cycling centers to function when bound to the surface. First, the surface must have a significant band gap that fully encapsulates both the ground and excited states of the cycling center. Second, while the surface lattice imposes strict limits on the achievable spacing between the SrO– groups, at high coverage, SrO– centers can interact, and show geometric changes and/or electronic state mixing. We show that the coverage of the diamond surface with SrO– cycling centers needs to be significantly sub-monolayer for the functionality of the cycling center to be preserved. Having the lattice-imposed spatial control of SrO– placements will allow nanometer-scale proximity between qubits and will eliminate the need for atom traps for localized cycling emitters. Our results also imply that a functionalization could be done on a scanning microscope tip for local quantum sensing or on photonic structures for optically-mediated quantum information processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Developing And Scaling an OpenFOAM Model to Study Turbulent Flow in a HFIR Coolant Channel

Improving the understanding of how computational fluid dynamics (CFD) direct numerical simulations (DNS) of flows in the High Flux Isotope Reactor (HFIR) perform when run in parallel using the high performance computing (HPC) platform Summit at the Oak Ridge Leadership Computing Facility (OLCF) is of particular importance to boost the computational tools used to support HFIR conversion to low enriched fuel (LEU). Evaluation of scaling performance was driven by the increasing importance of graphics processing unit (GPU) usage in HPC, which is becoming the standard for modern supercomputers such as Summit. The desired results are to obtain a strong positive correlation between the computational resources dedicated to a problem and the relative speed-up of the simulation in comparison to a benchmark. This capability will allow substantially improvement in HFIR flow analytical capabilities, specifically when predicting turbulence properties at high Reynolds numbers. The study leverages previous simulation results performed with code PHASTA (finite element) on HPC platforms Cori (NERSC) and Theta (ALCF) [1] with computing options provided in the computing platform OpenFOAM (finite volume) at OLCF. Transitioning from PHASTA to OpenFOAM will (1) eliminate dependence on third-party software for mesh generation and manipulation, (2) reduce resource needs by employing modern architectures, and (3) build expertise for future modeling of HFIR-specific problems like heat transfer in involute geometry, entrance effects, flow structure in channel corners, and so on—all important issues when defining the available thermal margins in the transition to LEU. CPUs and GPUs differ significantly in their architecture and utilization, as discussed in the literature [2]. The most important differences are in the approach to computations and their memory. A single GPU contains a large quantity of cores, enabling it to perform with a much higher throughput than a CPU, but execution requires a different approach. GPU codes execute instructions using the Single-Instruction Multiple-Thread (SIMT) approach in which a single instruction is used for groups of threads called warps. A warp typically consists of 32 threads which must execute the same set of instructions, although on separate threads. Alternately, a CPU has far fewer cores that are much more flexible in their operation, excelling at quickly performing more complex serial computations. This is why GPUs have greater throughput when properly utilized. The second important difference is seen when comparing their memory spaces. Limited memory allocations and CPU–GPU communications cause a significant bottleneck in GPU-accelerated programs. Further study was required to properly take advantage of GPU resources. A comprehensive analysis of code performance and the model-specific features of turbulence constitutes the core of this work. In this study, a DNS simulation of HFIR channel turbulence was performed with the finite volume CFD code OpenFOAM v2112 and CUDA v11.0 on Red Hat Enterprise Linux v8.2. The OpenFOAM installation had AMGx integrated to enable GPU acceleration and utilizes the PETSc4FOAM library. The computational resources and the problem size were scaled on CPU and CPU + GPU architectures to gain a better understanding of the performance of a DNS problem on modern computing hardware. The study aimed to analyze the scaling of the code exclusively on CPUs and then to examine the scaling of the codes with GPU acceleration enabled. Scaling studies included CPU and GPU acceleration on a mesh of varying resolution to analyze the impact of problem size relative to computational resources. In the course of preparing the GPU configuration on Summit, mainly using the AMGX solvers, difficulties were encountered stemming from constant changes resulting from extensive ongoing development activities and the changing environment. This resulted in the inability to complete the GPU portion of the work. The code was compiled and tested, but production runs to assess acceleration were not performed because the used discretional compute time allocation expired as year-end approached. The Summit HPC platform is scheduled for decommissioning in 2024, making it unattractive for future use with Nvidia-based GPUs. Therefore, the work will be moved onto NERSC machines in FY24. An application was prepared and submitted, and sufficient node-hours were awarded to continue the research in the next calendar year. This report summarizes work performed thus far, which mostly focused on CPU OpenFOAM computing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Leveraging Quantum Sensors for Dark Matter Detection

Recent measurements have demonstrated that superconducting qubit decoherence is affected by radiation. As a result, many groups around the world are working to better understand the relationship between different types of radiation and qubit response. This crucial to quantum error correction because radiation can cause correlated loss of information across multiple qubits on a chip, defeating error correction algorithms. Additionally, the fundamental energy scale at which superconducting qubits operate may enable their development as meV-scale detectors for HEP applications, such as the direct detection of dark matter. At Fermilab, we have two world-class underground facilities which are already being used to study this problem: NEXUS and QUIET. I will present on results from operating superconducting qubits in each of these facilities, and the potential implications towards utilizing qubits as sensors for a novel dark matter detector.

Baxter, Daniel [Texas U., Arlington]↗

DOE OSTI2026

Leveraging Quantum Sensors for Dark Matter Detection

Baxter, Daniel [Texas U., Arlington]↗

NASA NTRS2004

Human Missions to Europa and Titan - Why Not?

This report describes a long-term development plan to enable human exploration of the outer solar system, with a focus on Europa and Titan. These are two of the most interesting moons of Jupiter and Saturn, respectively, because they are the places in the solar system with the greatest potential for harboring extraterrestrial life. Since human expeditions to these worlds are considered impossible with current capabilities, the proposal of a well-organized sequence of steps towards making this a reality was formulated. The proposed Development Plan, entitled Theseus, is the outcome of a recent multinational study by a group of students in the framework of the Master of Space Studies (MSS) 2004 course at the International Space University (ISU). The Theseus Program includes the necessary development strategies in key scientific and technological areas that are essential for identifying the requirements for the exploration of the outer planetary moons. Some of the topics that are analysed throughout the plan include: scientific observations at Europa and Titan, advanced propulsion and nuclear power systems, in-situ resource utilization, radiation mitigation techniques, closed life support systems, habitation for long-term spaceflight, and artificial gravity. In addition to the scientific and technological aspects of the Theseus Program, it was recognized that before any research and development work may begin, some level of program management must be established. Within this chapter, legal issues, national and international policy, motivation, organization and management, economic considerations, outreach, education, ethics, and social implications are all considered with respect to four possible future scenarios which enable human missions to the outer solar system. The final chapter of the report builds upon the foundations set by Theseus through a case study. This study illustrates how such accomplishments could influence a mission to Europa to search for evidence of life in its subsurface oceans. The future remains unpredictable, as does the realization of any of these possibilities. However, projects such as this remind us that the final frontier for humans is truly outer space, and only our imagination will determine where the frontier stops. We can dream of visiting other planetary systems and perhaps even galaxies, but we must begin closer, and considering the scope of our known universe, Europa and Titan are very close indeed.

FROM↗

DOE OSTI2020

Insights into Copper Sulfide Formation from Cu and S K edge XAS and DFT studies

An understanding of the fundamentals of the reaction between CuO with trace amounts of H 2 S to form CuS products is critical for the optimal utilization of this process in sulfur removal applications. Unfortunately, CuS is a complex material, featuring various Cu 2-x S compounds (with 0 ≤ x ≤ 1), distorted crystal phases, and varying electronic structures and coordination environments of Cu and S ions. In this work, we combine ex situ and in situ X-ray absorption spectroscopy (XAS) at S and Cu K edges, fixed bed sorption experiments, DFT simulations, and other characterization techniques to speciate the CuS products formed at different temperatures (298–383 K) and from CuO sorbents with different crystallite sizes (2.8–40 nm). The results of our analysis identify the formation of a distorted CuS layer at the surface of CuO crystals with disulfide groups with shorter Cu–S bonds and higher delocalization of the positive charge of the Cu center into (S 1– )2. This distorted CuS layer dominates the XAS signal at lower temperatures (298–323 K) and at the initial stages of sulfidation at higher temperatures (353 and 383 K) where conversion is low (<40%). First-principles atomistic simulations confirm the thermodynamic favorability of the formation of surface (S 1– )2 on both CuO (111) and ($\bar{1}11$) surfaces, providing further support for our experimental observations. Furthermore, these simulations reveal that the presence of disulfide bonds stabilized surface hydroxyl groups, leading to lower Gibbs Free Energies of their surface migration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗