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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 397 records · Page 22

Interagency Agreement No. DE-SC0006988 (Final Technical Report)

The overarching goal of this project was to advance understanding of deep convection updraft microphysics—the source of long-lived stratiform ice—by combining detailed mining of in situ and remote sensing data from the MC3E field campaign with detailed 3D simulations. The project began with parallel work, first strictly on the remote-sensing observation side via dedicated analysis of polarimetric radar signatures, which is a relatively new area, on the one hand. On the other hand, a more traditional but well-formulated preparation and comparison of detailed aerosol-aware simulations with in situ measurements was prepared. In the final phase of this work, these parallel elements were brought together into an integrated analysis of in situ and remote-sensing observations with model results. The project also supported team member involvement in collaborative activities.

54 ENVIRONMENTAL SCIENCES↗

Nuclear Theory from First Principles to Forefront Experiments (Final Report for DE-SC0018638)

The Lee research group is a part of the Nuclear Lattice Effective Field Theory Collaboration, which has developed and performed ab initio lattice simulations of nuclear structure, scattering, reactions, and many-body systems. The other senior members of the collaboration include Ulf-G. Meißner at Bonn/Julich, Evgeny Epelbaum and Hermann Krebs at Bochum, Timo Lahde and Thomas Luu at Julich, and Gautam Rupak at Mississippi State. Our letter “Ab initio alpha-alpha scattering” was featured in a Nature News and Views article. Another letter “Nuclear binding near a quantum phase transition” was highlighted in a Viewpoint article in the online APS journal Physics as well as a news article in the IOP publication Physics World (September 21, 2016). Our letter “Eigenvector continuation with subspace learning” was also highlighted a Synopsis article in Physics. There are many promising ab initio approaches being used to calculate the properties of few-and many-nucleon systems. This includes the no-core shell model, symmetry-adapted no-core shell model quantum Monte Carlo, auxiliary-field diffusion Monte Carlo, self-consistent Green’s functions, many-body perturbation theory, in-medium similarity renormalization group, and coupled cluster methods. Lattice effective field theory is another ab initio approach which combines the framework of effective field theory with lattice Monte Carlo methods to allow favorable scaling from few- to many-body systems. Perhaps the most important aspect of lattice effective field theory is that its strengths and weaknesses are orthogonal to that of other ab initio methods. For example, lattice effective field theory has little difficulty in probing cluster structures and collectivity, while such features are much more difficult using other methods. Furthermore it can be used to compute superfluid condensate fractions as well as the phase diagram of strongly matter and the density and temperature dependence of clustering. Lattice effective field theory was first used in simulations of infinite nuclear matter and infinite neutron matter with pions and without pions. In addition to the efforts by our collaboration, there have been recent efforts by other groups as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Time scales for advection and (de)leptonization in a collapsar [Slides]

Characteristic time scales of leptonization (τ + ), deleptonization (τ – ), and fluid motion (τ a ) in a disk of hot gas accreting on to a black hole formed after a failed supernova. These time scales are set by neutrino emission, absorption, and magnetohydrodynamic turbulence, highlighting the complex interplay between the four forces of nature in these enigmatic systems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE Early Career Award # DE-SC0012152: Understanding the Roles of Cloud Microphysics and Land Surface Coupling Feedbacks in Multi-Scale Predictions of Central US Summer Hydroclimate (Final Report)

This summarizes technical highlights from the DOE Early Career Project entitled “Understanding the Roles of Cloud Microphysics and Land Surface Coupling Feedbacks in Multi-Scale Predictions of Central US Summer Hydroclimate” led by PI Mike Pritchard at the University of California. The project’s original aims were to investigate trade-offs of cloud superparameterization such as the effects of microphysical assumptions on mesoscale convective systems (Section I) and the representation of land-atmosphere coupling under explicit convection (Section II). Under the same broader theme of water cycle dynamics, superparameterization, and land interaction, the project evolved to further investigate the climate dynamics of irrigation, vegetation and streamflow (Section III), the dynamics of the Madden- Julian Oscillation (Section IV), as well as the use of modern machine learning to replace traditional sub grid approaches for climate simulation (Section V). Twenty peer-reviewed journal publications were produced as a result of this project (Section VI).

54 ENVIRONMENTAL SCIENCES↗

DOE Plasma Science Center - Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems (Final Report DE-SC0001939)

Low temperature plasmas (LTPs) are the plasmas of electron-volt (eV) physics and eV technologies. LTPs have characteristic electron temperatures of a few eV and fractional ionizations that are typically small. Since LTPs have electron temperatures commensurate with the threshold energies of excited states in neutral atoms and molecules, power transfer from electrons to these atoms and molecules efficiently produces activated species (e.g., radicals, excited states, photons). Acceleration of ions in the sheaths of LTPs to energies of tens to hundreds of eV enable activation of surface modifying processes – sputtering, etching, deposition. With such properties, LTPs are often and beneficially used in technological devices, ranging from etching and deposition in microelectronics and solar cell fabrication, to hardening of surgical instruments. LTPs harbor fundamental science issues that are intellectually challenging and rewarding. At the same time, there are enormous societal benefits that are enabled by LTPs. The entire present-day and future information technology infrastructure owes its very existence to LTPs. Renewable energy sources, such as solar cell arrays, could not be economically produced in the absence of deposition and etching by LTPs. In acknowledgment of the importance of LTPs, the DOE Office of Fusion Energy Sciences supported the Plasma Science Center for Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems from August 2009 to July 2021, consisting of an initial 5-year grant, 3 funded extensions and 2 no-cost extensions. This is the final report of the Center in which the productivity of the Center is discussed in terms of publications, impact and personnel. High-lights of the research performed in the Center are provided.

36 MATERIALS SCIENCE↗

High Energy Experimental Research Effort: Intensity Frontier Physics with Liquid Argon Time Projection Chambers (Final Technical Report DE-SC0017925)

The proposal “University of Florida High Energy Physics Intensity Frontier Research: Liquid Argon Detectors” requested one year of funding support for the PI, one postdoc and one graduate student to start their involvement in ongoing and upcoming experiments that use Liquid Argon Time Projection Chambers (LAr TPCs) to reconstruct neutrino interactions. Specifically, it was proposed that the group join the Short Baseline Near Detector (SBND) at Fermilab and that the PI continue their involvement in the Deep Underground Neutrino Detector (DUNE).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Phase I DOE DE-SC0021823 Entitled “Changing the Design Rules of Rubber to Create Lighter Weight, More Fuel Efficient Tires” Final Technical Report 04/08/2022

Molecular Rebar Design, LLC has successfully developed new rubber composites with individualized carbon nanotubes called MOLECULAR REBAR® (MR), improving tire tread compound performance for use with electric vehicles (EVs). Through the iterative nature of the Phase I experimentation, MRD developed a novel carbon nanotube material that disperses well with other typical tire compound fillers and can be chemically functionalized for unique material property benefits. The new MR material is a chemically functionalized, discrete multi-wall carbon nanotube that binds into the rubber compound using silane technology. This Molecular Rebar based tire tread material drastically improves DIN abrasion resistance 25%+ (correlating to improved tire life), reduces tread weight by 6-7%, and reduces rolling resistance 20%+ (correlating to improved energy efficiency), as compared to an in-use, state-of-the-art, silica-silane tread compound. The formulations can be adjusted to maximize energy efficiency, to maximize wear or to have a blend of improvement depending on the tire performance needs of end use customers.

36 MATERIALS SCIENCE↗

Operational Technology Behavioral Analytics (OTBA) (Final Technical Report DE-FE0031640)

This final report provides a summary of the methodology, findings, lessons learned, and insights from an investigation into the feasibility of the Operational Technology Behavioral Analytics (OTBA) cybersecurity approach. The concept was evaluated with data from the National Carbon Capture Center (NCCC) – a U.S. Department of Energy (DOE) funded facility that is managed and operated by Southern Company Services, Inc. at Alabama Power Company’s E. C. Gaston generating power plant in Wilsonville, Alabama. Appropriate data sources for the post-combustion carbon capture system were identified. Infrastructure was deployed to monitor, capture and archive data for the system. Critical parameters for each subsystem were identified and analyzed. Machine-learning algorithms were used to establish and characterize normal operations and subsequently identify anomalies. This effort yielded valuable insights and formed the basis of a data-centric strategy for detecting cyber-attacks along with a coordinated response philosophy. A significant takeaway is that the OTBA cybersecurity approach is quite portable; it can be applied to other critical infrastructure beyond fossil power generation.

20 FOSSIL-FUELED POWER PLANTS↗

Systems Analysis of the Physiological and Molecular Mechanisms of Sorghum Nitrogen Use Efficiency, Water Use Efficiency and Interactions with the Soil Microbiome (Final Report for DE-SC0014395)

The specific project objectives were to: 1) Conduct deep census surveys of root microbiomes concurrent with phenotypic characterizations of a diverse panel of sorghum genotypes across multiple years to define the microbes associated with the most productive lines under drought and low nitrogen conditions. 2) Associate systems-level genotypic, microbial, and environmental factors with improved sorghum performance using robust statistical approaches. 3) Develop culture collections of sorghum root/leaf associated microbes that recapitulate root-enriched sequences defined in the census. 4) Perform controlled environment experiments for in-depth characterization and hypothesis testing of G sorghum x G microbe x E interactions . Validate physiological mechanisms, map genetic loci for stress tolerance, and determine the persistence of optimal microbial strains under greenhouse and field conditions.

59 BASIC BIOLOGICAL SCIENCES↗

Benchmarking Microscale Ductility Measurements (Final Report of the Project DE-NE0008799)

Conventional macroscale experimentation is generally considered to be straightforward with few limitations. Conversely, micro/nanoscale experimentation presents numerous challenges in loading device design, sample preparation and handling, as well as accurate understanding of grain size and local texture effects on recorded measurements. Despite these challenges, nanopillar compression, MEMs based micro-tension, and nanoindentation approaches have been able to provide fundamental contributions to the understanding of material behavior at small lengthscales. However, the overarching shortcoming of these micro/nanoscale experimentation approaches, is the inability to directly translate measurements evaluated at the nm and µm length scales (e.g., hardness) to macroscale tensile material behavior (i.e., elastic modulus, yield strength, and ductility). The objectives of the proposed study are, 1) to establish best practices for obtaining tensile microscale ductility measurements, and 2) to validate methodologies to for comparing microscale ductility measurements to macroscale ductility measurements. In order to achieve these objectives, a multi-lengthscale, multi-temperature testing protocol and simulation framework are executed first on copper as a model material to validate the following approach, and second on reactor grade Zircaloy-2. Experiments are conducted on specimens extracted from the same test piece to ensure nominally identical grain size and texture from specimens to specimen. Motivated by the need to isolate the contribution of size-effects on obtained mechanical property measurements, specimens are manufactured with thicknesses at the micro- (1-10 µm), meso- (10-100's µm), and macroscales (sub-sized ASTM E8). In-situ full-field deformation techniques (scanning electron microscopy (SEM) grid methods and optical DIC) are incorporated into testing at each specimen length-scale to capture plasticity localization and evolution. Experimental testing for all specimens is conducted at both room temperature and elevated temperatures to probe the role of thermal activation on plastic deformation accommodation processes. Simulation efforts focus on examining the mechanical behavior of microscale specimens using a finite element approach with explicitly resolved grain morphologies, and an embedded crystal plasticity model. The cost-efficient implementation method allows for the modeling of a statistically significant number of both real (i.e., digital twin) and generated microstructures to obtain an understanding of the interrelationships between specimen microstructure and geometric variables (grain size, texture, specimen geometry, etc.) on microscale mechanical behavior.

36 MATERIALS SCIENCE↗

Nanomechanics and Electronic Structure of Organic Photovoltaics in Real Application Conditions by Advanced Scanning Probe Microscopy (Final Technical Report for Project DE-SC0018041)

This project report consists of the following three sections: A.) Investigation of Charge Transport Properties in Semiconducting Conjugated Polymer Blends Using Computational Chemistry and Experiments: This section provides unpublished but valuable research results that correlate the electronic structure of PCBM:PCDTBT organic photovoltaic systems with their current-voltage characteristics. The presentation is structured in the form of a scientific publication. B.) Scanning Probe Microscopy Methodology Development Efforts for Organic Photovoltaic Materials: This section summarizes various published works focusing on advancements in scanning probe microscopy methods. Each sub-section corresponds to a scientific publication for which the abstract and citation are provided. C.) Other Publications Supported by the Project: This section lists additional published works partially supported by the project, which are not included in the previous two sections.

36 MATERIALS SCIENCE↗

Predictive Theory of Topological States of Matter (Final Report for DOE Award DE-SC0018945)

This DOE award supported the PI’s research on topological quantum materials between 2018 and 2021. The PI developed predictive theories for new classes of topological insulators and topological/unconventional superconductors and identified their material realizations in collaboration with experimentalists. The PI theorized new topological transport phenomena, including spin superfluidity in moire materials and the superconducting diode effect. Topological transport phenomena have potential applications in cryogenic computing, low-power electronics, high-frequency rectification, infrared detection, energy harvesting and thermoelectric application. By discovering new quantum materials and new functional properties, the PI’s research contributed significantly to the advancement of DOE scientific and technological base, especially in energy frontier research.

36 MATERIALS SCIENCE↗

Probing Ultrafast Electron (De)localization Dynamics in Mixed Valence Complexes Using Femtosecond X-ray Spectroscopy (Final Report)

The central goal of this proposal was to directly visualize and quantify how electronic correlations, vibronic couplings, and local solute-solvent interactions control intramolecular electron motion on the femtosecond time scale. The proposed research program focused on solvated Ruthenium (Ru) based mixed-valence complexes, a prototypical class of transition-metal complexes, which are of significant interest for their potential applications in photochemical energy conversion. Electron movements following photochemical excitation are closely coupled with atomic/vibrational and solvent motion. To disentangle these various components requires tools designed to directly probe electron correlations and vibronic coupling (coherently coupled motions of electronic and vibrational coordinates) on the timescale of electron motion in the solution phase.

36 MATERIALS SCIENCE↗

Computing the Properties of Matter with Leadership Computing Resources (Closeout Report for DE-SC0018121)

In order to add more capabilities to Halide, we have designed a new framework called Tiramisu and integrated this framework into Halide. Since Tiramisu enables Halide to target heterogeneous architectures, our development efforts have been refocused on Tiramisu. Most high-performance computer systems today are complex and increasingly heterogeneous; they may have CPUs, GPUs and FPGAs. Achieving best performance requires taking full advantage of all these different architectures. To address this issue, we have designed Tiramisu, an optimization framework that enables Halide (and other DSLs) to target heterogeneous architectures. Tiramisu is an optimization framework that takes as input a high level, architecture-independent representation of code and a set of scheduling and data mapping commands that guide code transformation. The input can either be generated by a domain-specific language (DSL) compiler such as Halide or directly written by a programmer. Tiramisu then applies the user-specified code and data-layout transformations and generates an architecture-specific, low-level intermediate representation (IR) that takes advantage of modern architectural features such as multicore parallelism, non-uniform memory (NUMA) hierarchies, clusters, and accelerators like GPUs and FPGAs. We integrated Tiramisu within Halide and implemented a representative set of benchmarks to evaluate this integration. Tiramisu is now open source and is available for public use (http://tiramisu-compiler.org/). A paper about Tiramisu was published, it shows that Tiramisu extends Halide with many new capabilities and that Tiramisu can generate efficient code for multicores, GPUs, FPGAs and distributed heterogeneous systems. The performance of code generated by the Tiramisu backends matches or exceeds hand optimized reference implementations. For example, the multicore backend matches the highly optimized Intel MKL library on many kernels and shows speedups reaching 4x over the original Halide. In addition to making Tiramisu more robust, we have used Tiramisu to implement a set of representative tensor operation for constructing baryon building blocks required for multi baryon contractions in LQCD. In order to implement this code, we needed to generalize Tiramisu in two ways: first we needed to support indirect array accesses, and second, we needed to add support for complex numbers to Tiramisu. The code generated by Tiramisu is 6x faster than the reference code. Our efforts towards an MPI based multi-node version of tiramisu have matured and the resulting code scales well on multiple nodes (tests up to 512 KNL nodes have been undertaken).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Final Report DE-FE0031785 Mohsen Ahmadian, Ph.D. Demonstration of Proof of Concept of a Multiphysics Approach for Real-Time Remote Monitoring of Dynamic Changes in Pressure and Salinity in Hydraulically Fractured Networks

Hydraulic fracturing has evolved into a multistep process with varying flow rates, carrier fluids (e.g., gel or slickwater), proppant loadings, and proppant grain sizes. As a result, primary recovery from a hydraulically fractured tight-oil reservoir is often a tiny fraction of the original oil in place, ranging between 5 and 10%. As stated in the FOA1990, “part of this problem is due to the inability of current well completion processes to effectively stimulate the entire reservoir volume in contact with the wellbore. Innovative technologies are needed that can help improve the effectiveness of reservoir completion methods, maximize stimulated reservoir volumes, and optimize recovery over the entire producing life span of a well”. We first need to enhance the current fracture diagnostic techniques to improve a well-completion design. However, detecting and delineating a subsurface hydraulic fracture is extremely difficult because the induced fracture network is only fractionally propped, and these propped fractures are generally very thin. Microseismic and tiltmeter monitoring techniques can provide information on the fracture extent but provide little or no information on the movement and final distribution of proppant or production fluids. On the other hand, electromagnetic (EM) imaging has shown the capability to monitor proppant distribution throughout the fracture area, especially in the presence of Electrically Active Proppants (EAPs). A previous EM survey of hydraulic fracturing at the Devine Fracture Pilot Site (DFPS) and subsequent EM code developments demonstrated this survey as a robust technique to remotely interrogate the extent of the EAP-filled hydraulic fracture during its propagation. The objectives of the project were threefold: (1) to capitalize on the material properties of an EAP to demonstrate remote monitoring of relative changes in pressure, pressure, and flow that are commonly encountered during production from a hydraulically fractured reservoir; (2) to evaluate EM imaging tools, to achieve Objective 1 in near real-time; and (3) to develop a multi-physics joint inversion approach to precisely predict flow patterns and physiochemical changes within an EAP-filled fracture network. This research project was built upon our previous work at the Devine Test Site managed by the Bureau of Economic Geology (BEG) at The University of Texas at Austin (UT-Austin). It also leveraged a significant investment from the Advanced Energy Consortium (AEC) to address the DOE's interest in subsurface flow, containment, and characterization by multiple signals. This three-year and three-month project succeeded in demonstrating the feasibility of a real-time dynamic fluid flow mapping technique at Technology Readiness Level 5 (TRL5) by utilizing a commercially available surface-based Controlled-Source Electromagnetic (CSEM) method (Objectives 1, 2). We demonstrated that injections into an EAP-filled fracture could be successfully coupled with real-time electric field measurements on the surface, leading to remote monitoring of dynamic changes within the EAP-filled fracture. Furthermore, the observed electric field in our study is influenced by bottomhole pressure, flow rate, and salinity, which is demonstrated by comparing these parameters with the electrical field potentials. EM simulations solely based on assumptions of fracture conductivity changes during injection did not reproduce the whole measured electric field magnitudes. Preliminary estimates showed that including Streaming Potential (SP) in our geophysical model is likely needed to reduce the simulation misfit.

02 PETROLEUM↗

Electric-Field De-Wetting for Enhanced Drying

Drying processes are one of the most energy intensive operations. Drying accounts for anywhere from 12 to 20% of the energy consumption in the industrial sector. While many different drying processes and thus technologies exist and each is appropriate for particular applications, convective heated-air dryers account for about 85% of all industrial dryers, where air is heated by the combustion of fossil fuels prior to being forced through the product. The electric-field dewetting concept evaluated has the potential to increase heat pumping efficiency by 30% assuming a typical sensible heat ratio of 70%. At full deployment, this can reduce drying energy by 25%. Further, the technology can benefit the performance of air-source heat pumps in general and broaden their application base resulting in greater energy reductions.

42 ENGINEERING↗