SEARCH · Engineering Papers

Results for “building blocks”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,153 records · Page 64

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Exploring the Nature of f-Element Soft Donor Interactions Using Electronically Tunable Azolate Ionic Liquids

This project was undertaken to advance the understanding of how f-elements interact with moderately soft donors, a heavily investigated yet open question which is of prime importance in spent nuclear fuel processing and fundamental inorganic chemistry. During the course of the project, based on exciting results, a stretch goal was developed to study the hydrolysis products of transuranic actinide metals, a somewhat understudied field even with its significance in nuclear fuel cycle and impacts in environmental chemistry. The stretch goal was to take our serendipitous discovery of an easy route to isolation of crystalline multinuclear ƒ-element hydrolysis products, and apply it to gaining a mechanistic understanding of Pu(III/IV) colloid formation. The simplicity of our techniques should lend themselves to the remote handling required for study of many transuranic elements. We developed several methodologies using azolium azolate chemistry to overcome ƒ-element hydrolysis problems that prohibit the isolation of ƒ-element soft donor complexes and to build a crystallographic library of ƒ-element N-donor complexes as a means to understand the fundamental differences between actinide and lanthanide interactions with moderately soft donor ligands. Our next major endeavor will be to transfer this chemistry from 4ƒ elements to transuranic elements, particularly in the study of hydrolysis of Pu(III/IV). While our work is fundamental in nature, applications of the knowledge we are generating should be felt in such diverse fields as catalysis, separations in general, nuclear waste remediation specifically, and many other applications in f-element magnetic and luminescent properties. The potential ramifications of the consistent and robust formation of hydrolysis controlled hexanuclear lanthanide structures are enormous, with future uses being catalyst formation, higher-nuclearity structure synthesis using our hexanuclear motif as a fundamental building block, Pu waste remediation, separations, and many other potential applications resulting from characteristic magnetic and luminescent properties of lanthanide polynuclear structures. Three synthetic methodologies (direct mixing with variable stoichiometries, use of volatile solvent, metathesis) were developed starting with 7 acidic and 6 basic azoles to obtain ionic liquids suitable for f-element coordination. Proton transfer by acidic/basic azole combination led to suitable low melting salts and two cocrystals. Acid/base reaction of azoles with soft-donor permanent cations of ([X 4444 ][OH] (where [X 4444 ] + = tetrabutylammonium [N 4444 ] + or tetrabutylphosphonium [P 4444 ] + ) with weakly acidic azoles including imidazole, 1,2,3-triazole, 1,2,4-triazole, 5-aminotetrazole, 4,5-dicyanoimidazole, and 2-amino-4,5-dicyanoimidazole) revealed several suitable low-melting salts. Metathesis reactions of Na(azolate) were conducted by first using weakly acidic azoles including 4,5-dicyanoimidazole, 2-amino-4,5-dicyanoimidazole, 5-aminotetrazole, and 1,2,4-triazole to form sodium or lithium salts using group(I) hydroxides in methanolic solutions. The best results were obtained by reacting the basic and acidic azoles directly in 1:1 or 3:1 ratios at elevated temperatures. Twenty-two azole mixtures were identified which are either low melting solids or room temperature liquids. Each of the low melting solids was confirmed to be a new solid phase, each of which is being further characterized. The liquids and solids are anticipated to be ILs, eutectics, or partially ionized systems, all of which will be suitable for the dissolution of f-element salts. Five new synthetic methodologies were developed to finding suitable crystallization conditions for f-element complexation with the goal of finding simple one pot reaction syntheses and crystallization strategies that could be used under the demanding conditions of transuranic chemistries. These synthetic methods yield many new crystalline phases which were studied by single crystal X-ray diffraction.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Dynamic structural determinants in bacterial microcompartment shells

Bacterial microcompartments (BMCs) are polyhedral structures that segregate enzymatic cargo from the cytosol via encapsulation within a protein shell. Unlike other biological polyhedra, such as viral capsids and encapsulins, BMC shells can exhibit a highly advantageous structural and functional plasticity, conforming to a variety of anabolic (CO 2 fixation in carboxysomes) and catabolic (nutrient assimilation in metabolosomes) roles. Consequently, understanding the subunit properties and associated protein–protein interaction processes that guide shell assembly and function is a necessary step to fully harness BMCs as modular, biotechnological nanomachines. Here, we describe the recent insights into the dynamics of structural features of the key BMC domain (Pfam00936)-containing proteins, which serve as a structural template for BMC-H and BMC-T shell building blocks.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Bioprocessing Separations Consortium: Three-Year Overview - Technical Advances, Process Economics Influence, and State of the Science

The Bioprocessing Separations Consortium solves separations challenges that are unique to bioprocessing. To do this, the Consortium uses two methods: applying existing technologies to new challenges and developing new technologies that may address these unique challenges better than today’s commercial technologies. In its research and development, the Consortium leverages its three core capabilities: materials development and evaluation, process development, and analysis and computation. In its first three years, from 2016 to 2019, the Consortium addressed four critical challenges in biochemical and thermochemical processing. First, the Consortium targeted the fractionation of lignin to enable valorization of this portion of biomass that offers diverse, complex, and valuable building blocks and products. Second, Consortium researchers developed technologies to enable process intensification, which can reduce equipment needs, energy consumption, and waste generation, thereby cutting bioprocessing capital costs and rendering processes more efficient. Third, the Consortium sought to recover carbon from dilute aqueous streams that are common to bioprocessing; recovering dilute carbon can improve process efficiency and economics. Finally, Consortium researchers designed and developed new materials and catalysts to reduce targeted foulants and poisons in bioprocessing streams that can limit the lifetime of downstream catalysts or fermenting microorganisms. Table 1 lists the technologies that were examined and places them in the context of the Consortium’s capabilities, types of bioprocesses, and critical challenges in bioprocessing separations. Overall, across these projects, we have developed separations technologies for 10 bioprocesses, addressed 9 target compounds in bioprocessing, developed 10 materials, and evaluated 4 processes for cost and sustainability.

09 BIOMASS FUELS↗

DOE OSTI2022

Low-Cost, Easy-To-Integrate and Reliable Grid Energy Storage System with 2 nd Life Lithium Batteries

Batteries retired from electric vehicles have the potential to extend their service as low-cost stationary energy storage systems. However, disperse battery state of health (SOH) and nonuniform battery characters often lead to compromised battery performance and reliability, which greatly hinder their adoption. A Heterogenous Unifying Battery (HUB) system is proposed to stage 2 nd life battery bricks for a period, and enable them to attain improved SOH uniformity, performance, and reliability before being sold for 2 nd life applications, while simultaneously providing grid services. It may offer a technically and economically advantageous solution for the broad utilization of 2 nd use batteries. The goal of this project was to develop the hardware and software that enables the key functions of the HUB system. The first achievement of the project was the development of a 1kW scale proof-of-concept (POC) system, which comprises (i) a modular plug-n-play DC-DC power converter matrix with isolated series output connections to achieve fully independent control of energy flow to each of the connected battery units at low voltage; (ii) enhanced model based control that drives each batteries’ SOH towards uniformity while collectively providing grid energy storage services; and (iii) comprehensive procedures to perform battery diagnostics and prognostics. The second achievement was the development of a 100kW scale HUB system and demonstrated its performance of re-establishing battery SOH uniformity through a period of battery cycling operation. The final HUB system incorporates six DC-DC power converter matrices paired with six battery bricks. Hot swapping of a single battery brick while maintaining consistent system power was demonstrated and system operation was validated to be capable of implementing the approved grid duty cycle and of balancing and conditioning the battery bricks. Through the course of the project, the team optimized the building-block design, form-factors, and adjusted life balancing control. An up-sized 250kW Scale was developed and deployed in October 2022 with pack-level battery form factors, see photo in Figure 1 The third achievement of the project was to perform a techno-economic analysis in order to better understand the cost and revenue potentials in this new “recondition-then-resell" value proposition. The final TEA quantified the economics of new Li-ion batteries as well as second-life batteries processed via reconditioning and traditional binning. Results showed the reconditioned second-life batteries in this project to be economically favorable and viable in grid energy storage markets. The TEA results were published in the Applied Energy journal. The fourth achievement of the project was to deliver a tech-to-market plan for the HUB system that includes funding, IP, and manufacturing strategies. The final T2M plan outlines a business strategy in which the HUB provides a B2B service to EV companies as an alternative to battery recycling that can prepare batteries for 2nd life applications. A company named Smartville Inc. was founded to carry on the commercialization, funding, and technical IP licensing activities of the OPEN project.

25 ENERGY STORAGE↗

DOE OSTI2023

“Smarter” NICs for faster algorithms [Slides]

The basic building block of a distributed-memory cluster or supercomputer is a node. Each node includes a host, which is a processor (xPU) + memory hierarchy. The host can communicate with other hosts via its NIC (network interface controller). A network connects the nodes. The nodes may be arranged in some topology, which determines the network’s carrying capacity and cost.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Reading Between the Lines: Measuring the Effects of Linguistic-Based Indicators of Deception on Experts’ Identification and Categorization of Disinformation

There is currently very limited research into how experts analyze and assess potentially fraudulent content in their expertise areas, and most research within the disinformation space involves very limited text samples (e.g., news headlines). The overarching goal of the present study was to explore how an individual’s psychological profile and the linguistic features in text might influence an expert’s ability to discern disinformation/fraudulent content in academic journal articles. At a high level, the current design tasked experts with reading journal articles from their area of expertise and indicating if they thought an article was deceptive or not. Half the articles they read were journal papers that had been retracted due to academic fraud. Demographic and psychological inventory data collected on the participants was combined with performance data to generate insights about individual expert susceptibility to deception. Our data show that our population of experts were unable to reliably detect deception in formal technical writing. Several psychological dimensions such as comfort with uncertainty and intellectual humility may provide some protection against deception. This work informs our understanding of expert susceptibility to potentially fraudulent content within official, technical information and can be used to inform future mitigative efforts and provide a building block for future disinformation work.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

PETSc/TAO Users Manual Revision 3.22

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Precision Computations in Strongly Coupled Conformal Field Theories (Final Technical Report)

Conformal Field Theories (CFTs) are quantum field theories that are invariant under the conformal symmetry group (which includes translations and rotations, but also local rescalings of spacetime). They are building blocks of general quantum field theories, and appear in many areas of physics, including statistical physics, condensed matter physics, particle physics, and quantum gravity. Because of their extra symmetries, the mathematical structure of CFTs is tightly constrained, and this leads to the idea of the ``conformal bootstrap," which is to use these mathematical structures to constrain, and in some cases determine, CFT observables. A new numerical implementation of the conformal bootstrap idea appeared in 2008 with the work of Rattazzi, Rychkov, Tonni, and Vichi. Their observation was that certain bootstrap constraints (conformal symmetry and unitarity) could be combined to yield a convex optimization problem that constraints CFT data. By solving this convex optimization problem on a computer, one could obtain bounds on observables like critical exponents and operator product expansion (OPE) coefficients. Over the course of this award, the PI has improved numerical bootstrap techniques by optimizing known algorithms and finding new ones for performing the required convex optimization computations. The PI has applied these techniques to compute high-precision observables in several important strongly-coupled systems. The PI has also explored both analytical and numerical bootstrap methods for constraining the space of low energy effective field theories of quantum gravity, and developed new analytical techniques for CFT and QFT more broadly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Fundamental Studies of the Vibrational, Electronic, and Photophysical Properties of Tetrapyrrolic Architectures

The ability to capture and utilize light in the near-ultraviolet (NUV), visible and near-infrared (NIR-I and NIR-II) spectral regions (i.e., 320–400, 400–700, 700–1000, 1000–1700 nm) is essential for any solar-energy conversion scheme. Nature employs chlorophylls and bacteriochlorophylls in light-harvesting architectures to absorb light in the blue and red/NIR regions. Accessory pigments (carotenoids, bilins) augment absorption of the (bacterio)chlorophylls in the green region. The harvested energy is funneled to a reaction center protein, where charge separation occurs. Subsequent migration of the electron and the hole stabilizes and stores the energy from light via redox chemistry. The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program under this DOE grant has been to develop tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy and separate charge with high efficiency. Integral to the program has been iterative cycles of design, synthesis and characterization that provided deep insights into the relationships between chemical composition, electronic structure, and key static and dynamic properties (vibrational, redox, photophysical, energy/charge transfer) of tetrapyrrolic systems. Such architectures included monomers, dyads, larger arrays, and complexes with accessory components. The objective was to develop molecular designs and guiding principles to enhance current and future energy-conversion schemes. Molecular arrays targeted to address one or more fundamental questions concerning light harvesting and energy/charge transfer were constructed from analogues of the naturally occurring hemes, chlorophylls and bacteriochlorophylls. Diverse, tunable synthetic building blocks were prepared that spanned the three respective tetrapyrrole families, which are the porphyrins, chlorins and bacteriochlorins. Thus, the research focused on porphyrins as well as synthetic surrogates for chlorophylls (chlorins, 13 1 -oxophorbines and chlorin-imides) and bacteriochlorophylls (bacteriochlorins, bacterio-13 1 -oxophorbines and bacteriochlorin-imides), generically termed hydroporphyrins. Although the three tetrapyrrole classes (porphyrins, chlorins and bacteriochlorins) absorb light strongly in the violet-blue spectral region, the long-wavelength absorption band typically lies in the green-orange, red, and NIR regions, respectively, with increasing intensity. Understanding the spectra, electronic structure, and energy/charge-transfer properties of such tetrapyrrolic macrocycles is of central importance for the rational design of molecular architectures for solar-energy conversion. Our integrated program of molecular design and synthesis coupled with a variety of spectroscopic, electrochemical, and computational studies have probed from first principles how structural and electronic properties of tetrapyrrolic macrocycles dictate spectral properties as well as the rates of ground-state hole/electron transfer and excited-state energy flow in multicomponent architectures. Individual molecules and multicomponent architectures were designed to test ideas of fundamental importance, often requiring the development of new synthetic methodology. The members of the collaborative team had almost daily discussions by phone and/or e-mail concerning design of molecules, flow of compounds between the labs, planning of physical characterization studies, discussing results and analysis and integrating into design of next generation architectures, and the preparation of manuscripts. Furthermore, students and postdocs in the different labs routinely communicated with one another to facilitate the advancement of the research activities. In short, a highly integrated and collaborative research program was well established among the groups. The research effort involved molecular design and synthesis of synthetic molecular architectures by the Lindsey group integrated with physicochemical and photophysical characterization by the Bocian group and the Holten&Kirmaier group (Figure 2). The Bocian group carried out electrochemical, electron paramagnetic resonance (EPR), resonance Raman (RR), and Fourier-transform infrared (FT-IR) studies, as well as density functional theory (DFT) calculations and the time-dependent extension (TDDFT) to gain insight into excited-state properties. The Holten&Kirmaier group carried out static and time-resolved absorption and fluorescence spectroscopy studies and simulated absorption spectra using molecular orbital (MO) energies from DFT as input to the four-orbital model to complement the TDDFT calculations. The combined measurements provided understanding of the vibrational/electronic properties of the individual molecules and the changes that occur upon incorporation into multicomponent architectures. This information underpinned elucidating the mechanisms and timescales of ground-state hole/electron transfer and excited-state energy and charge transfer.

14 SOLAR ENERGY↗

DOE OSTI2024

Self-Assembling Microgrids for Resilient Distribution Systems of the Future: Implementation in a Commercial DERMS Platform

Microgrids have long provided resilience to critical facilities such as hospitals and military installations, and they are now increasingly being looked at as a building block for future grids to support the energy resilience needs of the grid of the future. State-of-the-art technologies, such as blackstart algorithms using renewable distributed energy resources (DERs) to effectively and seamlessly form microgrids, have been produced by national labs over the years. Their adoption by the utility industry would be critical to reap the most benefits toward energy and climate resilience, and the pathway is via commercialization of these self-assembling microgrid algorithms by integrating them in a commercial product platform. This project brings a national labs team (LLNL, LANL) together with a vendor (Smarter Grid Solutions) to perform proof-of-concept integration of the algorithms into the vendor’s commercial Distributed Energy Resources Management System (DERMS). The project provides a strong pathway to commercialization of the algorithms thereby promoting adoption of resilient microgrid technology by utilities to offer resilience benefits to all customers and especially to disadvantaged and underserved communities.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

A Hot‐Swappable, Fault‐Tolerant, Modular Power Converter System for Solar Photovoltaic Plants

The performance metrics of the state-of-the-art commercial solar inverters, such as system cost, operation and maintenance (O&M) cost, service life, reliability, maintainability, and power density are much lower than the target metrics needed to achieve SunShot’s 2030 levelized cost of energy (LCOE) goals. To overcome the shortcomings of the existing solar inverters, this project proposed a novel Hot-Swappable, Fault-Tolerant, Modular Power Converter (HSFT-MPC) concept for solar photovoltaic (PV) plants and proved the concept through the design, fabrication, and laboratory test validation of a single-phase HSFT-MPC prototype. The HSFT-MPC has the following distinct advantages over the state-of-the-art: 1) elimination of harmonic/ electromagnetic interference (EMI) filter in the inverter stage due to the novel topology, 2) lower system cost and higher power density due to the modular design, elimination of harmonic/EMI filter, and lower cooling requirement, 3) higher efficiency due to lower switching frequencies, 4) higher reliability and longer (50 years) service life due to simpler cooling and fault tolerance capability, 5) easier installation, lower O&M cost, and improved maintainability due to the modular design and hot-swappable power electronic building blocks (PEBBs), and 6) improved manufacturability due to the modular design. This project developed a single-phase HSFT-MPC prototype with 25kW nominal output power, 2.4kV, 60Hz nominal AC output, lower than 5% AC output voltage total harmonic distortion, over 5 kW/L inverter power density, and 99.4% inverter peak efficiency, being tolerant to failure of single and multiple PEBBs, and capable of hot swapping of the failed PEBB(s). The HSFT-MPC enables uninterruptable operation of the solar PV plant when failure of single or multiple PEBBs or PV modules occurs. Compared with the existing solar inverters in the market, the HSFT-MPC is expected to reduce the inverter failure-caused downtime and energy losses of solar PV plants by more than 60% and 50%, respectively. Project findings have been presented at major conferences in the field and published in peer-reviewed papers, which added new knowledge to the field of power electronics for solar PV systems. A minicourse on Solar PV Systems was developed for outreach activities. The minicourse will help attract young individuals to the renewable energy profession which has a significant talent shortage. The HSFT-MPC is expected to overcome all of the shortcomings of the state-of-the-art solar inverters in terms of cost, efficiency, service life, reliability, maintainability, and manufacturability targets needed to achieve SunShot’s 2030 LCOE goals. Therefore, the proposed HSFT-MPC concept has the great potential to disrupt the current solar inverter market. This project created a pathway towards industry adoption of the HSFT-MPC to help achieve 50-year service life solar PV systems. Since the solar PV plants using the HSFT-MPC will feature with higher reliability, longer service life, and easier maintenance, they are particularly useful for the rural areas with underserved populations that demand reliable and affordable clean electricity. The outcomes of the project have the strong potential to address national needs in the field of renewable energy to reduce CO 2 emissions from the electricity sector, reduce imports of energy from foreign sources, and improve energy security, efficiency, and sustainability. Since electricity is used in almost all of society’s sectors, the outcomes of the project will benefit various sectors of society and economy.

14 SOLAR ENERGY↗

DOE OSTI2025

MLSPICE: Machine Learning based SPICE Modeling Platform for Power Magnetics

Electrical power converters are critical to a wide range of applications ranging from renewable integration to transportation electrification, and can be a key factor determining the size, weight, and efficiency of energy conversion systems. Magnetic components are typically the largest and least efficient components in power electronics. While there have been major strides in the modeling and analysis of power semiconductor devices and circuit simulations, the necessary advances in the design of power magnetics have lagged. In this project, we have transformed the modeling and design of power magnetics with machine learning enabled methods and catalyze simultaneous disruptive improvements for ML-based power electronics design tools. A fully automated open-source machine learning based magnetics modeling platform – the MagNet project - with innovations in full stack have been developed to greatly accelerate the design process and provide new insights to magnetic material and geometry design. The ARPA-E funded MagNet platform contains three major building blocks: 1) a ML-Integrated Data Acquisition System (MIDAS): a highly automated data acquisition testbed which is capable of measuring a large number of magnetic cores with a wide range of electrical circuit excitations; 2) a ML-integrated Core Loss Model (MICLM): a machine-learning trained modeling method for modeling the core loss and saturation effects of magnetic materials for arbitrary excitation waveforms; 3) ML-guided Magnetics SPICE Simulation Tool (PMSPICE): a fully integrated CAD tool which can simulate the magnetics in SPICE. It can help the designers to quickly model the linear and non-linear characteristics of magnetic components and evaluate their behavior in SPICE simulations. The developed MagNet system has fully demonstrated the proposed performance target and has been open sourced to the entire power electronics community to advance the modeling and design of power magnetics from many different angles.

36 MATERIALS SCIENCE↗

DOE OSTI2025

EIC Physics from Lattice QCD: investigations beyond leading twist

This project proposes theoretical studies of Quantum Chromodynamics (QCD), the theory describing the strong nuclear force among the building blocks (quarks and gluons) of the visible matter. These appear only confined within hadrons, that make up more than 99% of the mass of the matter. Understanding QCD will significantly advance many aspects of science, from the sub-nuclear interactions to astrophysics, and a quantitative theoretical description is imperative. However, this is a challenging task because QCD is a highly nonlinear theory. We propose hadron structure calculations within lattice QCD (LQCD), an ideal ab initio approach based on space-time discretization, which allows the study of the properties of fundamental particles numerically. This is done by defining the continuous equations on a discrete four-dimensional lattice, which results in equations with hundreds of billions of degrees of freedom, and must be simulated in powerful computers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Multi-mechanistic Strategies for Novel Solid Electrolytes with Superior Properties

Despite a wide range of solid electrolyte phases, most of them only exist at high temperatures. The challenge is to tailor the chemical compositions of solid electrolyte materials that yield high ionic conductivities and low activation energies at ambient temperature. This is crucial for the development of all-solid-state batteries that are both powerful and safe. Here, we report our recent works to meet this challenge by utilizing multiple mechanistic principles and clusters as the building blocks. We show that the atomic-level interactions that govern the fast-ion conduction can be optimized by incorporating polyanion dynamics, non-stoichiometry, point defects and strong ionic correlations. Specifically, two case studies of Li/Na solid electrolytes will be covered, including lithium solid electrolytes (SE) with record-high ionic conductivities at room temperature (over 100 mS/cm) and sodium SE with record-low activation energies (< 0.1 eV).

Fang, Hong↗

DOE OSTI2020

Enhancing Superionic Conductivity in Cluster-Based Sodium-Rich Antiperovskites

Sodium (Na) superionic conductors are the key to developing next-generation solid-state batteries with safety and low cost. However, most of the known Na-conductors exhibit limited ionic conductivities at room temperature (RT), hindering their practical applications. To meet the challenge, a series of Li- and Na-rich antiperovskite superionic conductors based on cluster ions (e.g. BH4- and BCl4-) have been theoretically developed [e.g. Fang et al. PNAS 114, 11046, 2017; ACS App. Mat. Inter. 11, 963, 2018]. These materials exhibit superior properties as solid electrolytes with greatly enhanced ionic conductivities at RT. One cluster-based solid electrolyte of such, Na3O(BH)4, has been successfully synthesized for the first time most recently and its measured RT ionic conductivity is well above 10-3 S/cm which is four orders of magnitude higher than that of its halogen counterparts Na3OX (X = Cl, Br, I) [Sun et al. J. Am. Chem. Soc. 141, 5640, 2019]. In this work, we aim to further enhance the ionic conductivity of the Na-superionic conductor by using chemical mixing according to the size effect. The study further shows the advantage of utilizing cluster ions as building blocks, introducing additional degrees of freedom into tuning the properties of superionic conductors.

Fang, Hong↗

DOE OSTI2025

PETSc/TAO Users Manual Revision 3.23

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

NanoMechanics: Elasticity and Friction in Nano‐Objects

A large scientific and technological effort is underway to investigate the properties of two‐dimensional (2D) materials to become building blocks in integrated nano‐electronic and photonic circuits, composites, coatings, energy harvesting nano‐ systems, nano‐sensors, and nano‐electro‐mechanical systems (NEMS).While several experiments and calculations have revealed exciting novel phenomena in these nanostructures, many scientific and technological questions remain open. In particular, understanding and controlling the structure and mechanical properties of 2D materials at the interface with a solid surface is of key importance to enable the aforementioned nanotechnologies, as well as to fulfill the potential of strain engineering to tailor their properties. The vision of this DoE research program was to investigate novel mechanical properties and phenomena in 1D and 2D materials with the overarching goal of defining a new basic understanding of mechanical behavior in nano and quantum systems. The group of the PI has developed in the last years several studies on the mechanical properties of Carbon nanotubes and oxide nanobelts, more recently the PI has focused her attention on the properties of two‐dimensional materials, such as graphene and MoS 2 , which are a few‐atomic‐layer thick films and hold a great potential for technological and energy applications. The most studied 2D material is graphene, existing as a single layer of graphite or a few‐layer thick epitaxial graphene film. Graphene possesses a large in‐plane Young’s modulus as well as high intrinsic carrier mobility, and high in‐plane thermal conductivity. Besides graphene, also 2D films of graphene oxide (GO), hexagonal Boron Nitride (h‐BN), and transition metal dichalcogenides such as MoS 2 exhibit unique and excellent properties and hold great promise for nanotechnology applications. This research program was aimed at developing a new basic understanding of the mechanical properties of 1D and 2D materials at the interface with solid substrates, with a focus on the role of defects, materials structure, and substrate interaction. Ultimately, we aimed at developing the basic knowledge and experimental tools for manipulating 1D and 2D materials’ structure, stacking, substrate interaction, defects, and number of layers to realize an entirely new class of ultra‐hard, ultra‐thin, and ultra‐light active materials with ad‐ hoc mechanical properties for a variety of applications.

2D Materials↗

DOE OSTI2025

Enabling Partnership between South Carolina and NREL for Advancing Opportunities in Plastics Recycling Research (EPSCOR for Plastics Recycling)

Proposal Objectives: 1. Utilize depolymerization/fractionation techniques to recover highly processable and reactive feedstocks for polymer synthesis from lignin. 2. Synthesize lignin‐derived non‐isocyanate polyurethane, epoxy, and polyamide using non‐ toxic, biobased route designed for chemical recycling. Characterize resulting materials. 3. Design a high‐yielding chemical recycling process for as‐synthesized materials yielding usable building blocks for many generations of polymer synthesis. 4. Optimize chemical recycling of PET waste for the synthesis of lignin‐based polymers. Compare properties to commercial materials. 5. Optimize reaction conditions and recycling steps to facilitate enhanced sustainability of the synthetic steps and final properties of materials. 6. Complete a lifecycle assessment of lignin utilization and chemical recycling to compare their environmental performance to that of materials produced from virgin material. Identify hot spots and benefits using the chemical recycling process.

36 MATERIALS SCIENCE↗