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DOE OSTI2020

Studies of surface adsorbate electronic structure and femtochemistry at the fundamental length and time scales. Final report

The electronic structure and ultrafast (10-15 s-femtosecond timescale) electron dynamics were investigated for clean and atom/molecule covered metal surfaces. The studies were performed by scanning tunneling microscopy (STM) to measure the structure of adsorbed atoms and molecules on metal surfaces, and to investigate their electronic properties. The electronic structure of the observed molecular networks was calculated by electronic structure theory in collaboration with Prof. Jin Zhao, who is a long-time collaborator, a Professor at the University of Science and Technology of China, and holds an Adjunct Professorship at the University of Pittsburgh. We also investigated the electronic properties of C60 molecules when they are templated by corrugated black phosphorous surfaces. We found unexpected charge delocalization that is enabled by the templating. This research was done in collaboration with Professor Min Feng at the Wuhan University, and who also holds an Adjunct Professorship at the University of Pittsburgh. Moreover, the electronic structure and electron dynamics in metal surfaces were investigated by time-resolved photoemission electron spectroscopy. The focus of ultrafast spectroscopy has been on the plasmonic response of silver surfaces. One direction has been to develop multidimensional (energy, momentum, and time) photoelectron spectroscopy of the coherent response of solid surfaces. This method was applied to study the collective electron excitations known generally as plasmons, which screen optical fields from penetration into metals. Although this collective response has been known for more than 60 years and is used extensively to deposit optical energy into metals, how this happens is poorly known. We investigated the plasmonic response of silver at the point where the dielectric response passes through zero and bulk plasmon is excited by light. We discovered that the plasmon excitation decays by exciting electrons from the Fermi level of a metal, which is contrary to what is believed in the plasmonic science community. This research has been performed in collaboration with Dr. Marcel Reutzel, who was a postdoctoral fellow working on this research at the University of Pittsburgh, and now has a faculty position at the University of Göttingen in Germany. Prof. Branko Gumhalter from the Institute of Physics in Zagreb contributed on the theory of plasmonic decay processes. Furthermore, we investigated the Floquet engineering of electronic bands in metals leading to multiphoton photoemission and above threshold photoemission. Finally, we demonstrated that it is possible to change the electronic structure of metals by application of optical fields. Our studies indicated that this happens on subfemtosecond time scale and could potentially be used in ultrafast information processing and quantum computation. Related document information

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Structure of Novel Phosphonium-Based Ionic Liquids with S and O Substitutions from Experiments and a Mixed Quantum-Classical Approach

This article presents experimental characterization information and synchrotron X-ray scattering measurements on a set of novel O- and S-substituted phosphonium-based ionic liquids (ILs) all coupled with the bis(fluorosulfonyl)imide (FSI-) anion. The ILs include the ethoxyethyltriethylphosphonium (P 222(2O2) + ) and triethyl[2-(ethylthio)ethyl]phosphonium (P 222(2S2) + ) cations, and we contrast results on these with those for unsubstituted triethylpentylphosphonium (P 2225 + ). The article also introduces a physics-based protocol that combines classical force field studies on larger simulation boxes with classical and first-principles studies on smaller boxes. The method produces significantly improved S(q) functions in the regime which in prior publications we have associated with inter- and intraionic adjacency correlations. By understanding which shorter-range structural changes improve S(q) in the q-regime of interest, we are also able to pinpoint specific deficiencies in the classical force field model. The approach we take should be quite general and could help study other complex liquids on different length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Advanced Thin Film Core Technology: CIGS Final Technical Report (FTR)

Cu(In,Ga)Se 2 (CIGS) thin-film photovoltaics are a high-efficiency and reliable technology. This project completed research in two important areas and was designed to work collaboratively with industrial partners. Task 1: Alkali Science focused on alkali post-deposition treatments (PDT). PDTs have been instrumental in the dramatic voltage improvements that have moved CIGS device efficiencies from 20% to 23.35% [1]. Based on a survey of CIGS companies at the beginning of the project, the single biggest breakthrough for the CIGS community would be a mechanistic understanding of the role of alkalis in the material system. Significant accomplishments of Task 1: Alkali Science: 1) KF post-deposition treatments were shown to improve lifetime, open-circuit voltage (VOC), and efficiency of industrial partner samples, even when done as a later step, separate from the original CIGS deposition. 2) KF boosted efficiency when incorporated at the end of the third stage of NREL CIGS growth. 3) XPS characterization of CIGS surfaces with and without PDTs led to a proposed mechanism whereby K drives structural transformation at 350 degrees C that is locked in at room temperature even after K is rinsed away. 4) Published recipes for KF and RbF PDTs. Literature to date did not provide enough detail to quickly reproduce experimental results. 5) Identified most important parameters (RbF cell temperature and lamp setpoint temperature) and set boundaries for successful RbF PDTs. The purpose of Task 2: Cell-level Reliability was to overcome the largest challenges to investor confidence and long product lifetime in CIGS-based photovoltaic products: metastability, shading-induced hot spots, and potential-induced degradation (PID). Key findings were made in each of these areas by studying CIGS reliability at the cell level: 1) Published NREL's cell-level reliability testing procedures along with challenges that were encountered while developing them. These were also distributed to the community through an MRS conference presentation. 2) Decreased metastability by adding a CdS hole-injection layer between the CIGS and Zn(O,S) in the device stack. It also improved device performance. Materials other than CdS can be used for the same purpose. 3) Reduced front-glass PID by replacing soda-lime glass with low-Na borosilicate glass. 4) Found that PID depends on leakage current and light/electrical bias. This will help labs avoid test-specific degradation. 5) Discovered that CIGS can suffer from two different types of PID with different mechanisms. Front is slower and leads to shunting ZnO. Back is faster and degrades the p-n junction. 6) Holding cells at open circuit slows PID compared to short circuit. This affects testing protocols for glass/glass modules.

14 SOLAR ENERGY↗

NASA NTRS2010

New Mass Properties Engineers Aerospace Ballasting Challenge Facilitated by the SAWE Community

The discipline of Mass Properties Engineering tends to find the engineers; not typically vice versa. In this case, two engineers quickly found their new responsibilities deep in many aspects of mass properties engineering and required to meet technical challenges in a fast paced environment. As part of NASA's Constellation Program, a series of flight tests will be conducted to evaluate components of the new spacecraft launch vehicles. One of these tests is the Pad Abort 1 (PA-1) flight test which will test the Launch Abort System (LAS), a system designed to provide escape for astronauts in the event of an emergency. The Flight Test Articles (FTA) used in this flight test are required to match mass properties corresponding to the operational vehicle, which has a continually evolving design. Additionally, since the structure and subsystems for the Orion Crew Module (CM) FTA are simplified versions of the final product, thousands of pounds of ballast are necessary to achieve the desired mass properties. These new mass properties engineers are responsible for many mass properties aspects in support of the flight test, including meeting the ballasting challenge for the CM Boilerplate FTA. SAWE expert and experienced mass properties engineers, both those that are directly on the team and many that supported via a variety of Society venues, significantly contributed to facilitating the success of addressing this particular mass properties ballasting challenge, in addition to many other challenges along the way. This paper discusses the details regarding the technical aspects of this particular mass properties challenge, as well as identifies recommendations for new mass properties engineers that were learned from the SAWE community along the way.

Cutright, Amanda↗

DOE OSTI2021

Soil organic carbon is not just for soil scientists: measurement recommendations for diverse practitioners

Soil organic carbon (SOC) regulates terrestrial ecosystem functioning, provides diverse energy sources for soil microorganisms, governs soil structure, and regulates the availability of organically bound nutrients. Investigators in increasingly diverse disciplines recognize how quantifying SOC attributes can provide insight about ecological states and processes. Today, multiple research networks collect and provide SOC data, and robust, new technologies are available for managing, sharing, and analyzing large data sets. Here, we advocate that the scientific community capitalize on these developments to augment SOC data sets via standardized protocols. We describe why such efforts are important and the breadth of disciplines for which it will be helpful, and outline a tiered approach for standardized sampling of SOC and ancillary variables that ranges from simple to more complex. We target scientists ranging from those with little to no background in soil science to those with more soil-related expertise, and offer examples of the ways in which the resulting data can be organized, shared, and discoverable.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1975

Application of active controls technology to the NASA Jet Star airplane

The feasibility was studied of modifying a Jet Star airplane into a demonstrator of benefits to be achieved from incorporating active control concepts in the preliminary design of transport type aircraft. Substantial benefits are shown in terms of fuel economy and community noise by virtue of reduction in induced drag through use of a high aspect ratio wing which is made possible by a gust alleviation system. An intermediate configuration was defined which helps to isolate the benefits produced by active controls technology from those due to other configuration variables. Also, an alternate configuration which incorporated composite structures, but not active controls technology, was defined in order to compare the benefits of composite structures with those of active controls technology.

Lange, R. H.↗

NASA NTRS2001

Multi-Epoch XMM Observations of NGC4258

The goal of this project is to better understand whether the well known, warped accretion disk around the supermassive black hole in NGC4258 is responsible for the observed X-ray absorbing column of gas. The active galactic nuclei (AGN) paradigm suggests that doughnut-like tori obscure black holes, not warped disks. Using radio interferometry, we have mapped the disk and its orientation. Through time monitoring radio observations we are following the rotation and variability in the disk structure. The disk crosses the line of sight to the black hole, if it is clumpy, then we will observe variations in the X-ray spectrum of NGC4258 on month to year time scales. We have reduced 14 epochs of very long base interferometry (VLBI) observations that we use to characterize the structure of the maser-laden accretion disk and its evolution. Five epochs of data remain to be reduced in the next year. We have received distributions of data for two of our four intended epochs of X-ray Multimirror Mission (XMM) observation. Because the first two epochs are relatively close in time, and because community understanding of how to calibrate XMM data has until recently been relatively immature, we are waiting until we receive the third epoch of data before we reduce the several datasets. Delivery of the third epoch should take place late this year. The last epoch of XMM observation will take place in mid-2002. In the next year, we will begin to combine constraints on disk clumpiness with estimates of X-ray variability observed by XMM.

Greenhill, Lincoln J.↗

NASA NTRS2003

Overview of NASA's Space Environments and Effects (SEE) Program Technology Development Activities

Reducing size and weight of spacecraft, along with demanding increased performance capabilities, introduces many uncertainties in the engineering design community on how spacecraft and spacecraft systems will perform in space. The engineering design community is forever behind on obtaining and developing new tools and guidelines to mitigate the harmful effects of the space environment. Adding to this complexity is the push to use Commercial-off-the-shelf (COTS) and shrinking microelectronics behind less shielding utilizing new materials. The potential usage of unproven technologies such as large solar sail structures and nuclear electric propulsion introduces new requirements to develop new engineering tools. In order to drive down these uncertainties, NASA s SEE Program provides resources for technology development to accommodate or mitigate these harmful environments on spacecraft. This paper will describe the current SEE Program's, currently funded activities and possible future developments.

Kauffman, Billy↗

NASA NTRS2011

The Quest for Organic Carbon on Mars

We are entering an era of Mars exploration in which organic carbon detection, characterization, and structural identification will be key to addressing some of the outstanding science objectives of the Mars Exploration Program. Success of these missions will depend on technical, scientific, and strategic elements--all of which are strongly determined based on terrestrial experience and knowledge of organic matter formation, concentration, and preservation. Analog studies including Precambrian sediments, modern endolithic communities, and experiments help us fine-tune these approaches, but we also need to expect the unexpected. This presentation will provide perspective on the challenges of detecting organic carbon on Mars, how we may achieve such detections with the in situ instruments, such as the SAM (Science Analysis at Mars) instrument suite onboard Curiosity, the rover for the 2011 Mars Science Laboratory mission.

Eigenbrode, Jennifer↗

NASA NTRS2018

Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

multi-scale modeling↗

NASA NTRS2019

Microbial Mats and the Search for Their Biosignatures in Deep Time and Space

Des Marais, David J.↗

NASA NTRS2020

Searching for Evidence of Life in Deep Time and Space

Cyanobacterial mats provide insights into ancient benthic microbial communities and their biosignatures. Thick mats occupy hypersaline saltern ponds at Guerrero Negro, Baja California, Mexico. Mat biota maintains rapid rates of biogeochemical processes under steep and rapidly changing environmental gradients. Cycling of C, O, and S all increased identically with temperature, indicating the tight coupling of these cycles. An enormous microbial diversity exhibits a highly structured spatial distribution of populations. Combined universal clone libraries from all mat layers indicated Bacteria/Archaea/Eukarya ratios of 57:7:1. More than 10,000 unique bacterial sequences were present. The relative abundance of Archaea increased with depth - below 10 cm, solvent-extractable archaeal lipids were twice as abundant as bacterial lipids. Only 15 species of Eukarya were found among 890 clones analyzed. Degradation of the mats’ insoluble macromolecular organic fraction (IMOM) by hydropyrolysis released a complex variety of linear, branched and polycyclic alkane structures, e.g., hopanes, methylhopanes and steranes. Covalent binding of these biosignatures into IMOM aids their long-term geological preservation. Mars rover missions revealed evidence of long-lived fluvial lacustrine systems and organics in associated mudstones. NASA’s Mars 2020 rover mission will examine sediments in Jezero crater, including a delta and shoreline carbonate deposits, environments that on Earth have sustained microbial mats.

Des Marais, David J.↗

NASA NTRSDate not supplied

Equitable Letters for Space Physics

Equitable Letters in Space Physics (ELSP) is an organization that aims to encourage merit-based recommendations and nominations in the space physics community by providing resources and reviews. Recommendation and award nomination letters are a known source of bias that affect education and job opportunities, career progression, and recognition for scientists from underrepresented backgrounds. ELSP was founded to mitigate this bias within the current system by providing a proof-reading service that focuses on identifying phrasing and structure within letters that unintentionally undermines the purpose of the recommendation or nomination. If you are writing a recommendation letter for someone you know professionally, you can send it to us and we will send it out to our reviewers. They will provide recommendations on how you can make your letter more equitable and less biased, using a combination of the techniques and resources described on our site, with the aim to make unbiased recommendation letters more accessible to all. If you are interested in being a reviewer or having your writing reviewed, please reach out to us. We're a relatively young initiative and are keen to engage with and involve many diverse voices. Our website with more information, sample letters, and other resources can be found at https://equitableletterssp.github.io/ELSP/

Angeline G. Burrell↗

NASA NTRSDate not supplied

PRIMA: The PRobe Far-Infrared Mission for Astrophysics

PRIMA is a far-infrared observatory concept being developed to address timely and fundamental questions about the growths of galaxies and solar systems and their constituents. It will observe the build-up of heavy elements, dust, stars, and black holes in galaxies and their interrelationships, and trace the masses and water contents of protoplanetary disks to probe the growths of solar systems. The majority of observing time will be devoted to Guest Observer programs to enable the astrophysics community to identify and plan the most critical observations, with focused PI programs to address key science with rapid releases of data to inform community planning. PRIMA will have spectral, hyperspectral imaging, and polarimetric capabilities, enabled now for the first time by extraordinary progress in kinetic inductance detector (KID) array technology over the last two decades. The 2.0-meter telescope will be cooled to < 5 K to take maximum advantage of the KID sensitivities. For observations of atomic fine-structure lines, molecular lines, and solid-state emission and absorption bands, R = 200 spectral coverage will range from approximately 25 µm to 200 µm, with a high-resolution mode across the entire band that will have a spectral resolving power of a few thousand at 100 µm. R ~ 10 moderate-resolution (hyperspectral) imaging will range from 25 to 80 µm for rest-frame, mid- and far-infrared spectral energy distribution measurements to probe dust grain composition and disambiguate star formation and active galactic nuclei in galaxies. Polarimetric observations of large areas of Galactic molecular clouds and the Magellanic Clouds from 80 to ~200 µm will bridge between the large-scale polarimetry of the interstellar medium from cosmic microwave background observatories and protostellar disk-scale interferometric observations to probe magnetic fields at the critical scales at which clouds collapse to form stars. An overview of PRIMA’s basic design and capabilities will be presented. Other posters in this session describe PRIMA science, technology, and instrumentation in greater depth.

Jason Glenn↗

DOE OSTI2020

Increased microbial growth, biomass, and turnover drive soil organic carbon accumulation at higher plant diversity

Species-rich plant communities have been shown to be more productive and to exhibit increased long-term soil organic carbon (SOC) storage. Soil microorganisms are central to the conversion of plant organic matter into SOC, yet the relationship between plant diversity, soil microbial growth, turnover as well as carbon use efficiency (CUE) and SOC accumulation is unknown. As heterotrophic soil microbes are primarily carbon limited, it is important to understand how they respond to increased plant-derived carbon inputs at higher plant species richness (PSR). We used the long-term grassland biodiversity experiment in Jena, Germany, to examine how microbial physiology responds to changes in plant diversity and how this affects SOC content. The Jena Experiment considers different numbers of species (1–60), functional groups (1–4) as well as functional identity (small herbs, tall herbs, grasses, and legumes). We found that PSR accelerated microbial growth and turnover and increased microbial biomass and necromass. PSR also accelerated microbial respiration, but this effect was less strong than for microbial growth. In contrast, PSR did not affect microbial CUE or biomass-specific respiration. Structural equation models revealed that PSR had direct positive effects on root biomass, and thereby on microbial growth and microbial biomass carbon. Finally, PSR increased SOC content via its positive influence on microbial biomass carbon. We suggest that PSR favors faster rates of microbial growth and turnover, likely due to greater plant productivity, resulting in higher amounts of microbial biomass and necromass that translate into the observed increase in SOC. We thus identify the microbial mechanism linking species-rich plant communities to a carbon cycle process of importance to Earth's climate system.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Tripal, a community update after 10 years of supporting open source, standards-based genetic, genomic and breeding databases

Abstract Online, open access databases for biological knowledge serve as central repositories for research communities to store, find and analyze integrated, multi-disciplinary datasets. With increasing volumes, complexity and the need to integrate genomic, transcriptomic, metabolomic, proteomic, phenomic and environmental data, community databases face tremendous challenges in ongoing maintenance, expansion and upgrades. A common infrastructure framework using community standards shared by many databases can reduce development burden, provide interoperability, ensure use of common standards and support long-term sustainability. Tripal is a mature, open source platform built to meet this need. With ongoing improvement since its first release in 2009, Tripal provides full functionality for searching, browsing, loading and curating numerous types of data and is a primary technology powering at least 31 publicly available databases spanning plants, animals and human data, primarily storing genomics, genetics and breeding data. Tripal software development is managed by a shared, inclusive governance structure including both project management and advisory teams. Here, we report on the most important and innovative aspects of Tripal after 11 years development, including integration of diverse types of biological data, successful collaborative projects across member databases, and support for implementing FAIR principles.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Imaging Bragg Edge Analysis TooLs for Engineering Structures (iBeatles)

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) provides pulsed neutrons with energies varying from epithermal to cold. In preparation for VENUS, the neutron imaging beamline to be located at beam port 10, we have performed a series of experiments focused on wavelength-dependent radiography and computed tomography for a broad range of applications, from materials science to biological tissues.One of the time-of-flight (TOF) techniques that is of interest to the scientific community is the 2-dimensional mapping of phases and average crystalline plane orientation in samples both ex-situ and during applied stresses such as tensile loading and heating. This technique is known as Bragg edgeimaging and relies on the identification of changes of transmission values, fitting of the edge to measure its displacement, and thus identify the shift in lattice parameter due to stresses. One of the challenges of TOF imaging measurements is the amount of data and the inability to observe Bragg edge shifts in real time during an experiment. Thus, we have been focusing on creating a Python-based interface that allows fast data processing and instantaneous mapping and fitting of the Bragg edges, and their evolution through time. Python libraries and Jupyter notebooks have been implemented to facilitate decision making during an experiment. The advantage of the notebooks is the possibility to guide an experiment as they can quickly process and display Bragg edge data. These notebooks can be used independently, or can be combined in a Python Graphical User Interface (GUI) tool called iBeatles. This interface permits visualization and fitting of the Bragg edges, and ultimately back-projects the fitting results onto the radiographs to display a strain map. Assuming data collection has sufficient statistics, the strain mapping analysis can be performed on a pixel-by-pixel basis. This development is a step forward toward a better user experience at the future VENUS beamline in terms of live feedback and productivity. Analysis that used to take days of switching between different applications can now be done in minutes within the

Bilheux, JeanChristophe [Oak Ridge National Labora↗

DOE OSTI2023

Operando methods: A new era of electrochemistry

One of the grand challenges facing electrochemistry is to directly resolve the complex nature of (electro)catalyst active sites and capture real-time “movies” of reaction dynamics, i.e. “watching chemistry in action”. The need for such fundamental understanding has stimulated the development of operando/in situ methods, which have greatly enhanced our ability to identify activity descriptors of electrocatalysts and establish structure–property relationships of energy materials. Here, this review summarizes the frontiers of operando electrochemical liquid-cell scanning transmission electron microscopy and correlative synchrotron X-ray methods, which are complementary tools to comprehensively investigate reaction dynamics across multiple spatiotemporal scales. In an effort to encourage greater adoption of advanced operando methods by the general electrochemistry community, this review points out the need to benchmark electrochemistry in confined and heterogenous liquid environment with minimal beam-induced damage. We anticipate that multimodal operando methods will become indispensable for understanding interfacial reaction mechanisms for the broad chemistry and energy materials communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗