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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning

A molecular-level understanding of lignin structures and bond dissociation energies could facilitate depolymerization technologies. Still, this information is currently limited due to the lack of databases and the simplification of surrogate models. Here, substitution effects on seven common linkages in lignin polymers are systematically investigated. An automated reaction network generator is employed to create a database of structures. A new group additivity (GA) model based on principal component analysis (PCA) descriptors is introduced and trained on gas-phase density functional theory data of 4100 species at the M06-2X/6-311++G(d,p) level. Hydrogen bonds, local steric, and nonaromatic ring contributions are also incorporated. Lastly, we improve the accuracy of the group additivity model to reach the G4 theory by computing a data set of 770 species at this level and using a data fusion approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The physical basis for solvent flow in organic solvent nanofiltration

Organic solvent nanofiltration (OSN) is an emerging membrane technology that could revolutionize chemical separations in numerous vital industries. Despite its significance, there remains a lack of fundamental understanding of solvent transport mechanisms in OSN membranes. Here, we use an extended Flory-Rehner theory, nonequilibrium molecular dynamic simulations, and organic solvent transport experiments to demonstrate that solvent flow in OSN membranes is driven by a pressure gradient. We show that solvent molecules migrate as clusters through interconnected pathways within the membrane pore structure, challenging the widely accepted diffusion-based view of solvent transport in OSN. We further reveal that solvent permeance is dependent on solvent affinity to the OSN membrane, which, in turn, controls the membrane pore structure. Our fundamental insights lay the scientific groundwork for the development of next-generation OSN membranes.

42 ENGINEERING↗
DOE OSTI2024

Alpha-Quartz Plastic Strength Investigation Via Diffraction Experiments on Novaculite Using A D-Dia and Elastic Plastic Self- Consistent Interpretation [Thesis}

X-Ray Tomography. Porosity is commonly measured using mercury injection (MI) or water immersion porosimeter (WIP). Both MI and WIP utilize pressure to fill open voids with mercury or water respectively. A measure of the volume change of the sample is then used to estimate the percentage of open voids. However, for the purpose of rheological study it is important to get an accurate measure of open and closed voids. X-ray tomography has been selected as it offers a three-dimensional view into the sample that can quantify all pores limited only by the voxel size which is in the micron range for this study. Radiographs for tomography were collected at the Material Science and Technology Division at Los Alamos National Lab using the Carl Zeiss Xradio 520 instrument and Scout-and-Scan version 16.1 operating software. Two samples were imaged, the starting material and the deformed sample SiO2_65. 3001 radiographs were taken of the starting material with a 6 second exposure time using a 4x objective lens. The x-ray beam was set to 60 kilovoltage peak (kVp) and 5 watts. 1901 radiographs were taken of SiO2_65 with a 25 second exposure time using a 10x objective lens. The x-ray beam was set to 80 kVp and 7 watts. Radiograph files were analyzed by Brian Patterson using Avizo. Void and inclusion volumes were output by voxel sized (1.03 μm) slices, used to calculate a total percentage volume for the starting material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Introduction to MDSplus using Docker

With increased use of MDSplus comes an influx of new users. With them comes a need for more and better ways to learn the suite of tools that is MDSplus. Therefore, the MDSplus team continually evaluates new technologies to improve our software and user experience. To this end, we investigated Docker to determine if and how it could help new users understand MDSplus, make MDSplus easier to install, and allow us to easily test old/new versions. To achieve this, a set of Docker images and instructions have been developed. This paper will provide an overview of MDSplus, and detail the methods to create and use the Docker images. Additionally, we will explore the limitations of such an approach, and the recommended applications. The project where these Docker Images were built, along with the Demo is here: https://github.com/WhoBrokeTheBuild/DockerizedMDSplus https://hub.docker.com/r/whobrokethebuild/mdsplus The now official Docker Images are available here: https://github.com/MDSplus/Docker https://hub.docker.com/r/mdsplus/mdsplus

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Discrimination of xylene isomers in a stacked coordination polymer

The separation and purification of xylene isomers is an industrially important but challenging process. Developing highly efficient adsorbents is crucial for the implementation of simulated moving bed technology for industrial separation of these isomers. Herein, we report a stacked one-dimensional coordination polymer {[Mn(dhbq)(H 2 O) 2 ], H 2 dhbq = 2,5-dihydroxy-1,4-benzoquinone} that exhibits an ideal molecular recognition and sieving of xylene isomers. Its distinct temperature-adsorbate–dependent adsorption behavior enables full separation of p -, m -, and o -xylene isomers in both vapor and liquid phases. The delicate stimuli-responsive swelling of the structure imparts this porous material with exceptionally high flexibility and stability, well-balanced adsorption capacity, high selectivity, and fast kinetics at conditions mimicking industrial settings. This study may offer an alternative approach for energy-efficient and adsorption-based industrial xylene separation and purification processes.

Science & Technology - Other Topics↗
DOE OSTI2020

There’s plenty of room at the top

Richard Feynman’s famous words, “there’s plenty of room at the bottom,” referred to the opportunities for revolutionizing the electronics industry by developing the science and technology of how to manufacture very small components (sub-micron to nanometer sized features). In additive manufacturing (AM), the opposite may be true: There’s plenty of room at the top. AM’s strength is in the low volume production of complex components, which is demanded in big industries such as oil and gas, construction, tooling, wind and water turbines, and infrastructure. Is AM’s ‘big’ future in the manufacture of large structures? Here, this special issue surveys the technical challenges and enormous opportunities associated with large scale additive manufacturing while discussing the materials, processes and applications that are enabled by scaling to much larger structures, much faster speeds and lower manufacturing costs. The authors believe that, if Professor Feynman was alive, he’d say “There’s plenty of room at the top.”

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum advantage in learning from experiments

Quantum technology promises to revolutionize how we learn about the physical world. An experiment that processes quantum data with a quantum computer could have substantial advantages over conventional experiments in which quantum states are measured and outcomes are processed with a classical computer. We proved that quantum machines could learn from exponentially fewer experiments than the number required by conventional experiments. This exponential advantage is shown for predicting properties of physical systems, performing quantum principal component analysis, and learning about physical dynamics. Furthermore, the quantum resources needed for achieving an exponential advantage are quite modest in some cases. Conducting experiments with 40 superconducting qubits and 1300 quantum gates, we demonstrated that a substantial quantum advantage is possible with today’s quantum processors.

Science & Technology - Other Topics↗
DOE OSTI2020

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning

Accurate prediction of boron coordination in multicomponent glasses is critical in glass science and technology as it strongly affects the properties of borate and borosilicate glasses. We have collected a dataset containing 657 glasses from literature with boron coordination values and developed models using analytical functions based on the well accepted Dell, Xiao and Bray model. Good prediction of boron coordination with a R 2 value higher than 0.8 was obtained. The large variation of boron coordination from experiments, originated from sample preparations and characterizations, led to difficulties in obtaining models with better prediction performance. Various machine learning (ML) algorithms were evaluated and slightly better prediction performance was observed; however, interpretation of the ML models is less straight forward. In conclusion, this study developed various models capable of providing quantitative boron coordination predictions, providing insights into its structural roles in multi-component glasses, and suggesting fruitful areas for future research.

36 MATERIALS SCIENCE↗
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 OSTI2020

Nuclear response of additive manufactured GRCop-84 copper for use in Lower hybrid launchers in a fusion environment

Recent advances in selective laser melting (SLM) 3D printing technology allow additive manufacture of lower hybrid current drive (LHCD) RF launchers from a new material, Glenn Research Copper 84 (GRCop-84), a Cr 2 Nb (8 at. % Cr, 4 at. % Nb) precipitation hardened alloy, in configurations unachievable with conventional machining. Tensile strength and thermal conductivity are compared to other competing high conductivity copper alloys for fusion use. Swelling and conductivity at 100 DPA when exposed to the Hanford Fast Flux Test Facility neutron spectrum is predicted in the 1–2 % and 65-70% IACS range, respectively, by comparison to copper alloys with similar precipitate and grain size. Finally, self-similar ion irradiation of a GRCop-84 target at 430 °C to 20 DPA resulted in no noticeable void formation in FIB cross sections or TEM lamella.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

University Data Management Pilot Utilizing the Nuclear Research Data System

Background In 2022, the Office of Science and Technology Policy (OSTP) issued a memo that significantly reshaped the landscape of access to federally funded research. The memo mandated that all taxpayer-funded research be made available to the public without delay upon publication, without an embargo period, superseding the 2013 OSTP public access policy. This public access policy promotes transparency and the democratization of knowledge, ensuring that the fruits of scientific endeavors funded by federal agencies could be immediately accessed and built upon by scientists, educators, students, and the public at large. To implement the requirements of the OSTP guidance and DOE Public Access Plan, the Office of Nuclear Energy (NE) has implemented public access plan guidance and has identified several areas where better data management practices would further expand public access to important nuclear energy related scientific data, reports, and other technical products. Significant NE supported efforts are already underway for data management and public access to important nuclear energy related data.1 2 To address gaps in data management practices, and improve retention and accessibility of data, NE is actively exploring enhanced data management options utilizing its high-performance computing resources administered by its Nuclear Scientific User Facility Program. A newly piloted system, the Nuclear Research Data System (NRDS) acts as a portal for data collection and dissemination. Nuclear Energy University Program Research and Development Portfolio According to Web of Science, NEUP has produced 2,345 journal publication that have been cited more than 61,000 times3 and countless conference proceedings. These publications are publicly available through OSTI.gov and in the open literature. Additional scientific and technical products including project milestones that are not publications and NEUP project final reports are vetted through OSTI.gov and released once reviewed and approved by DOE. Since 2009, NEUP has awarded close to 1,000 different R&D projects in technical areas across the NE research programs. As of June 2023, 512 NEUP reports are publicly available on OSTI. The underlying data for projects is still held at universities, and data transfer, co-location, and dissemination has not occurred in a systematic way. NEUP data is currently accessible through myriad university-based data repositories, or through direct requests to PIs. The program identified this patchwork of repositories, or often lack of publicly available data, as a significant barrier to an organized, accessible, and comprehensive solution to sharing data with the larger nuclear energy community. Approach The goal of this pilot project is to establish a pathway to a consolidated long-term repository for NEUP project data. To accomplish this goal, the pilot strives to accomplish the following objectives: Establish data collection standards, including a standard set of required supplementary information to contextualize and support raw data files. Work with the HPC group collect and upload information and to modify the NRDS system, as needed, to support a standardized approach. Resolve potential barriers to successful roll out of an expanded data collection strategy, including modifying data management plan guidelines and establishing a document and data release process that accounts for potential intellectual property and/or export control concerns. Results Overall, the pilot was successful in collecting 8,982 raw and processes data files, 220 reports, 56 calibration files, and 5,931 other supplementary documents. Supplementary documents included experimental plans, methods, journal publications and conference proceedings, milestone reports, and final reports. Figure 2 shows the number of data sets and supplementary project information provided by each project. Projects has significantly different input, depending on experimental data produced and completeness of the datasets provided.

Data collection↗
DOE OSTI2023

Building a Computational and Experimental Rapid Response Pipeline to Counter the Coronavirus Disease 2019 Outbreak and Emerging Biothreats

The COVID-19 pandemic underscored the promise of monoclonal antibody-based prophylactic and therapeutic drugs, especially where protective candidates can be rapidly identified or developed for emerging biothreats and escape variants. Current cutting-edge technologies for this purpose still rely on pathogen-exposed convalescent volunteers and a large screening effort to find a proverbial needle in a haystack. Computational design of protective antibodies based on pre-existing templates skips those requirements and allows for greater control over the breadth and target epitope, while also co-optimizing for potency and developability or other biophysical characteristics. We approached this problem by building and expanding an in vitro experimental rapid antibody production and characterization pipeline to support development of an autonomous, closed loop, active learning software system based on structural simulation and ground truth experimental data to design and evaluate antibody antigen interactions. Starting from early in the pandemic, we targeted SARS-CoV-2, the causative agent of COVID-19, by re-purposing neutralizing antibodies against SARS-CoV-1 that had been identified in the wake of that outbreak in the early 2000’s. We successfully re-targeted three different anti-SARS-CoV-1 antibodies to neutralize SARS-CoV-2 in vitro, where the antibodies were generated externally and tested through conventional binding and neutralization assays internally or with collaborators. As antibodies were identified from the blood of humans infected with SARS-CoV-2, we shifted to collaborate with academic partners to develop improved versions of their human-derived antibodies. This work reached its most important stage in rapid response to the emergence of the Omicron variant of concern (VOC) in late 2021. In a matter of weeks, enabled by on demand innovation to our screening pipeline, we computationally designed and experimentally characterized derivative antibodies of COV2-2130, one of two antibodies from Vanderbilt that form the basis of the AstraZeneca Evusheld prophylactic drug product. This drug product suffers a serious loss of efficacy against Omicron BA.1 and BA.1.1, the first Omicron strains. Due to tight integration of computational design and experimental evaluation, we were able to identify a pair of designs with potent neutralization of the main targets Omicron BA.1 and BA.1.1; but also the earlier Delta variant, and subsequent Omicron strains including BA.2, BA.4, BA.5, and BA.2.75, demonstrating that our multi-target design process can, by its nature, produce robust antibody designs that strictly improve over the parental antibody. These results, recognized by a 2022 Director’s Science and Technology award, have enabled the follow-on GUIDE program, to commence in FY23. While earlier design campaigns were substantially outsourced, we have engineered better and faster processes internally to better compliment, calibrate, and speed computational designs. As part of the follow-on GUIDE program, we will stand up a rapid and high-throughput antibody production and characterization facility staffed with the expertise and capabilities to foster our current collaboration across PLS and ENG as well as other partnerships toward computational design of biologics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Evaluating the mineral commodity supply risk of the U.S. manufacturing sector

Trade tensions, resource nationalism, and various other factors are increasing concerns regarding the supply reliability of nonfuel mineral commodities. This is especially the case for commodities required for new and emerging technologies ranging from electric vehicles to wind turbines. In this analysis, we use a conventional risk-modeling framework to develop and apply a new methodology for assessing the supply risk to the U.S. manufacturing sector. Specifically, supply risk is defined as the confluence of three factors: the likelihood of a foreign supply disruption, the dependency of U.S. manufacturers on foreign supplies, and the ability of U.S. manufacturers to withstand a supply disruption. The methodology is applied to 52 commodities for the decade spanning 2007–2016. The results indicate that a subset of 23 commodities, including cobalt, niobium, rare earth elements, and tungsten, pose the greatest supply risk. This supply risk is dynamic, shifting with changes in global market conditions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

A two-stage strategy for upcycling chlorine-contaminated plastic waste

Abstract Chemical upcycling of polyolefin plastic waste to lubricant, wax and fuel-range hydrocarbons over metal-based catalysts is a crucial technological solution to the enormous environmental threat posed by plastic waste. However, currently available methods are incompatible with chlorine-contaminated feedstocks. Here we report a two-stage strategy for upcycling chlorine-contaminated polypropylene. First, magnesia–alumina mixed oxide at 30 bar H 2 and 250 °C serves as a chlorine trap by rapidly forming solid chloride, resulting in nearly complete chlorine extraction from the polyolefin melt. This enables the upcycling of plastic waste with up to 10% polyvinyl chloride content to lubricants over ruthenium-based catalysts, in the second stage. The strategy is also applicable to chlorinated aromatics and alkanes. The proposed strategy renders hydrocracking and hydrogenolysis catalysts less sensitive to the chlorine impurities in feedstocks while eliminating HCl emissions and chlorine contamination in products. It could incentivize further progress in plastics upcycling.

Environmental Sciences & Ecology↗
DOE OSTI2020

Disassembling 2D van der Waals crystals into macroscopic monolayers and reassembling into artificial lattices

Two-dimensional materials from layered van der Waals (vdW) crystals hold great promise for electronic, optoelectronic, and quantum devices, but technological implementation will be hampered by the lack of high-throughput techniques for exfoliating single-crystal monolayers with sufficient size and high quality. Here, we report a facile method to disassemble vdW single crystals layer by layer into monolayers with near-unity yield and with dimensions limited only by bulk crystal sizes. The macroscopic monolayers are comparable in quality to microscopic monolayers from conventional Scotch tape exfoliation. The monolayers can be assembled into macroscopic artificial structures, including transition metal dichalcogenide multilayers with broken inversion symmetry and substantially enhanced nonlinear optical response. This approach takes us one step closer to mass production of macroscopic monolayers and bulk-like artificial materials with controllable properties.

Science & Technology - Other Topics↗
DOE OSTI2022

A Superior Carbonate Electrolyte for Stable Cycling Li Metal Batteries Using High Ni Cathode

Li metal batteries pairing Li metal anode with high-nickel layer structured oxide cathode are a promising energy storage technology to achieve high energy density. To obtain long cycling life for Li metal batteries, the electrolyte plays a pivotal role in stabilizing both the Li metal anode and the high-nickel cathode upon electrochemical cycling. Herein, we report a carbonate electrolyte that enables a Li||LiNi 0.8 Mn 0.1 Co 0.1 O 2 pouch cell to achieve a high gravimetric energy density of 366 Wh/kg and unprecedented cycling stability with 80% capacity retention after 335 cycles. Here, the 19 F quantitative nuclear magnetic resonance spectroscopy and interface characterization demonstrate that FEC and LiDFOB can reduce the consumption rate of each other and the electrolyte, form a robust LiF-rich SEI on Li metal anode, and improve the microstructure integrity of the high-nickel cathode.

25 ENERGY STORAGE↗