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At least 109 records · Page 6

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DOE OSTI2020

Durability of Disposable N95 Mask Material When Exposed to Improvised Ozone Gas Disinfection

The principle finding of this report is that both commercial and a novel material used for N95 mask filters can endure many cycles of disinfection by ozone gas (20 ppm for 30 minutes) without detectable degradation or loss of filtration efficiency. N95 masks and surgical masks (hereafter referred to as masks) typically use a filtration material fabricated from meltblown polypropylene. To achieve maximum filtration efficiency while maintaining a reasonable pressure drop, these nonwoven fabrics are also electrostatically charged (corona discharge is the most common method used), to maximize attraction and capture of aerosols and solid particulates. Under normal circumstances, the reuse of masks is generally discouraged, but in times of crisis has become a necessity, making disinfection after each use a necessity. To be acceptable, any disinfection procedure must cause minimal degradation to the performance of the filter material. Possible performance degradation mechanisms include mechanical damage, loss of electrostatic charge, or both. One of the most practical and direct ways to measure combined mechanical and electrostatic integrity, and the subsequent ability to reuse mask filter material, is by the direct measurement of filtration efficiency. In this paper, we report that small numbers of disinfection cycles at reasonable virucidal doses of ozone do not significantly degrade the filtration efficiency of meltblown polypropylene filter material. By comparison, laundering quickly results in a significant loss of filtration efficiency and requires subsequent recharging to restore the electrostatic charge and filtration efficiency. A common assumption among biomedical scientists that ozone is far too destructive for this application. However, these direct measurements show that mask materials, specifically the filtration material, can withstand dozens of ozone disinfection cycles without any measurable degradation of filtration efficiency, nor any visible discoloration or loss of fiber integrity. The data are clear: when subjected to a virucidal dose of ozone for a much longer duration than is required for viral inactivation, there was no degradation of N95 filtration efficiency. The specific dosages of ozone needed for ~99% viral inactivation are thought to be at least 10 ppm for up to 30 minutes based upon an extensive literature review, but to standardize our testing, we consider a dose of 20 ppm for 30 minutes to be a reasonable and conservatively high ozone disinfection cycle. Finally, the material tested in this study withstood dosages of up to 200 ppm for 90 minutes, or alternatively 20 ppm for up to 36 hours, without detectable degradation, and further testing suggests that up to 30 or more disinfection cycles (at 20 ppm for 30 minutes) would result in less than a 5% loss of filtration efficiency. This report does not address the effect of ozone cycling on other mask components, such as elastics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors

Establishing a data-driven pipeline for the discovery of novel materials requires the engineering of material features that can be feasibly calculated and can be applied to predict a material’s target properties. Here we propose a new class of descriptors for describing crystal structures, which we term Robust One-Shot Ab initio (ROSA) descriptors. ROSA is computationally cheap and is shown to accurately predict a range of material properties. These simple and intuitive class of descriptors are generated from the energetics of a material at a low level of theory using an incomplete ab initio calculation. We demonstrate how the incorporation of ROSA descriptors in ML-based property prediction leads to accurate predictions over a wide range of crystals, amorphized crystals, metal–organic frameworks and molecules. We believe that the low computational cost and ease of use of these descriptors will significantly improve ML-based predictions.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Synthesis, Structures, and Transport Properties of Quaternary Ba–Ag– Tr –As Materials ( Tr = Ga, In)

The synthesis, structures, and properties of two quaternary barium–arsenide materials are presented. The first, Ba 4 Ag 2.3 In 1.7 As 8 , is a novel material with the monoclinic unit cell ( P 2 1 / m space group). The layered crystal structure of Ba 4 Ag 2.3 In 1.7 As 8 may be considered a lower‐symmetry, distorted analog of the LaCuSb 2 structure. The structure features a rare As fragment, cis‐trans As chains along the [010] direction. Large crystals of Ba 4 Ag 2.3 In 1.7 As 8 can be grown from Bi flux and are used for subsequent transport property measurements. Electrical resistivity and heat capacity properties are reported, establishing Ba 4 Ag 2.3 In 1.7 As 8 as a metallic phase. The second material, Ba 4 AgGa 5 As 8 , is a 3D material that crystallizes in the orthorhombic unit cell (noncentrosymmetric and polar Iba 2 space group). Expanding upon its original discovery, the optimized synthetic profile for single‐phase polycrystalline samples as well as transport properties relevant to thermoelectric applications are presented. Ba 4 AgGa 5 As 8 exhibits a high Seebeck coefficient of 290 μV K −1 at room temperature, indicative of lower carrier concentrations typical for nonmetallic phases. Electrical resistivity measurements also affirm conventional semiconducting behavior for Ba 4 AgGa 5 As 8 .

Kyveryga, Victoria [Department of Chemistry Iowa S↗

DOE OSTI2025

Skyrmion-like Spin Textures Emerging in the Material Derived from Structural Frustration

Magnetic materials with complex spin textures present both fundamental and practical appeal. The complex patterns of magnetic moments emerging on underlying crystal lattices hold potential for robust information storage and processing, including the promise of topological quantum computing. The scope of materials that host such patterns, however, remains rather limited. Here, in this study, we report a discovery of a complex spin texture in a noncentrosymmetric material that emerges from the structural frustration at the boundary between centrosymmetric parent structures MnCoGe (the hexagonal Ni 2 In or the orthorhombic TiNiSi structure type) and MnCoAs (the TiNiSi structure type). Our findings demonstrate that such structural frustration provides a powerful handle for identifying compositional spaces where complex magnetic behavior and associated nontrivial magnetic structures are likely to emerge. Thus, the new phase MnCoGe 1/3 As 2/3 exhibits a modulated cycloidal antiferromagnetic arrangement of electron spins on a noncentrosymmetric lattice (of the hexagonal ZrNiAl type) that materializes in the space between centrosymmetric collinear ferromagnets. This work provides a pathway for discovering novel materials with exotic spin textures for next-generation spintronics and quantum technologies.

Wang, YiXu [Florida State University, Tallahassee,↗

DOE OSTI2025

Advances in vat photopolymerization: early-career researchers shine light on a path forward

Vat photopolymerization (VP) has emerged as a promising additive manufacturing technique to allow rapid light-based fabrication of 3D objects from a liquid resin. Research in the field of vat photopolymerization spans across multiple disciplines from engineering and materials science to applied chemistry and physics. This perspective brings together early-career researchers from various disciplines in academia and national laboratories around the world to summarize the most recent advancements with special emphasis on the research highlighted as part of the Gordon Research Conference (GRC) 2024 meeting on Additive Manufacturing of Soft Materials. We provide an outlook on next-generation polymer processing methods from synthesis of novel materials to multimodality manufacturing and performance engineering. Further, this article combines the ideas of many of these junior researchers to present a vision for the future of the field by highlighting the challenges and opportunities that lie ahead.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Motivation, benefits, and challenges for new photovoltaic material & module developments

Abstract In the last decade and longer, photovoltaic module manufacturers have experienced a rapidly growing market along with a dramatic decrease in module prices. Such cost pressures have resulted in a drive to develop and implement new module designs, which either increase performance and/or lifetime of the modules or decrease the cost to produce them. In this paper, the main motivations and benefits but also challenges for material innovations will be discussed. Many of these innovations include the use of new and novel materials in place of more conventional materials or designs. As a result, modules are being produced and sold without a long-term understanding about the performance and reliability of these new materials. This has led to unexpected new failure mechanisms occurring few years after deployment, such as potential induced degradation or backsheet cracking. None of these failure modes have been detected after the back then common single stress tests. New accelerated test approaches are based on a combination or sequence of multiple stressors that better reflect outdoor conditions. That allows for identification of new degradation modes linked to new module materials or module designs.

Oreski, G. (ORCID:0000000342239047)↗

DOE OSTI2023

High-Performance Coal-Based Commercial Facade Panels and Architectural Components (Phase I Final Report)

Semplastics has developed, tested, and documented the viability for commercialization of a new class of composite architectural panel materials that use coal as the primary constituent. This project produced sample panels using these novel materials that comprise 55% coal by mass (71% carbon by mass) and are comparable in dimensions to commercially available materials, while displaying superior mechanical strength, significant weight savings, and better insulating ability at a competitive cost. Phase I moved this coal-based composite materials technology from a Technology Readiness Level (TRL) of 3 to TRL 5. Semplastics’ new coal-based composite materials display an array of high-performance characteristics, including light weight, mechanical durability, temperature stability, and water resistance. These new materials require less energy to produce than comparable commercial products and could be manufactured on existing conventional plastic resin processing equipment in commercial quantities. The coal particles are completely encapsulated in ceramic from a polymer-derived ceramic (PDC) precursor, then bonded together by another inorganic resin. The material can be molded and cured to produce fireproof components such as ceiling panels, facades, and extruded underlayment, blocking, and backer boards, as well as other architectural design components such as moldings. The project included the production of sample panels for proof of concept, testing of the panels to show their improved characteristics, and development of a scale-up strategy to demonstrate the viability of the coal-based panels as a commercial alternative to existing building materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tribology Test Bed: NiWC3b Cermet, Chloride Salts (Technical Report)

In this project, the best material and processes that we have available now are used build a pump for validation testing and to be able to provide a quotation for a pump for the Gen3 CSP Phase 3 test facility. Enough high temperature and aged material data is collected to be able to safely design a pump with a high level of confidence of good performance. Manufacturing processes for the nano-composite material including spray coating and joining methods are investigated. These processes enable application of this novel material to pump components.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Static Corrosion Summary: Static Corrosion Testing, Haynes 230 Recession Rate, Chloride Salts

36 MATERIALS SCIENCE↗

DOE OSTI2021

Validation Salt Pump: NiWC3B Cermet, H230, Chloride Salts (Technical Report)

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Computationally hard tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their resources for simulation, analysis, and data processing. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. Here in this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Alexeev, Yuri↗

DOE OSTI2022

Atomic Layer Deposition for Materials-Based H2 Storage: Mg(BH4)2 as a Case Study

To meet the requirements for vehicular solid-state hydrogen (H2) storage, novel materials such as metal borohydrides have increasingly been investigated, in particular, magnesium borohydride (Mg(BH4)2). While these materials have a high H2 capacity (> 14 wt%), poor hydrogenation-dehydrogenation cyclability and material degradation, (e.g., loss of boron), need to be overcome. Prior research has indicated that nano-encapsulation and chemical additives can address these challenges. Therefore, we pursued these two strategies simultaneously with atomic layer deposition (ALD) on Mg(BH4)2. We investigated the use of metal-oxides (e.g., Al2O3, TiO2, CeO2), Pt- group metals (e.g., Pd, Ru) as well as pulsing only one precursor molecule (e.g., Al(CH3)3, BBr3, TiCl4), and assessed these modified Mg(BH4)2 in terms of their H2 storage properties. This presentation will also present the benefits and limitations of using vapor-phase techniques to modify the properties of Mg(BH4)2.

atomic layer deposition↗

DOE OSTI2022

A perspective on Bayesian methods applied to materials discovery and design

For more than two decades, there has been increasing interest in developing frameworks for the accelerated discovery and design of novel materials that could enable promising and transformative technologies. The Integrated Computational Materials Engineering (ICME) program called for integrating computational tools to establish linkages along process-structure-property-performance (PSPP) chains. The Materials Genome Initiative called for integrating experiments and computations within data science frameworks as a strategy to accelerate the materials development cycle. While these frameworks and paradigms have been quite influential, traditional ICME or data science-based approaches tend to have some limitations, mainly when querying the materials space is costly and very little information is available. Bayesian methods are more suitable in this context due to their efficiency gains. To this end, the materials discovery problem is framed as a Bayesian Optimization (BO). Different examples in which BO has been applied to solve materials discovery problems are presented. The methods/examples discussed include BO under model uncertainty, multi-information source BO, multi-objective and multi-constraint BO, and batch BO. Bayesian Materials Discovery is a promising area of research that is likely to become more influential as more attention is put on autonomous materials discovery platforms. Therefore, a discussion is provided on the potential development of such methods to increase the ability of existing platforms in materials discovery. Here, the ultimate goal is to pave the way to autonomous materials discovery.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Engineered Living Materials For Sustainability

Recent advances in synthetic biology and materials science have given rise to a new form of materials, namely engineered living materials (ELMs), which are composed of living matter or cell communities embedded in self-regenerating matrices of their own or artificial scaffolds. Like natural materials such as bone, wood, and skin, ELMs, which possess the functional capabilities of living organisms, can grow, self-organize, and self-repair when needed. They also spontaneously perform programmed biological functions upon sensing external cues. Currently, ELMs show promise for green energy production, bioremediation, disease treatment, and fabricating advanced smart materials. This review first introduces the dynamic features of natural living systems and their potential for developing novel materials. We then summarize the recent research progress on living materials and emerging design strategies from both synthetic biology and materials science perspectives. Lastly, we discuss the positive impacts of living materials on promoting sustainability and key future research directions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High-Power Targetry R&D for Next-Generation Accelerator Target Facilities

Beam-intercepting devices such as beam windows and particle-production targets are critical components of accelerator target facilities for High Energy Physics (HEP) experiments. The high-power, pulsed structure of the particle beams used for these experiments leads to thermal shock and high-cycle fatigue in addition to radiation damage resulting from the accumulated particle fluence. This can lead to degradation of the target system s mechanical and thermal properties; considerably reducing their lifetimes and presenting substantial challenges to reliable operation of multi-MW class facilities. Recently several major accelerator facilities have been forced to operate at reduced power levels due to target survivability concerns. Furthermore, at Fermilab it is planned to increase the neutrino production beam power up to 2.4 MW in coming years. Therefore, timely R&D on the irradiated behavior of target system materials is critical to efficient operation of accelerator facilities and full utilization of recent accelerator power upgrades for HEP research. This talk will begin with an overview of high-power targetry, and the significant challenges presented by beam power increases expected for future HEP experiments. We will then cover several past materials irradiation studies that have been completed by the High-Power Targetry R&D group at Fermilab and its collaborators on common accelerator and target materials such as graphite, beryllium, titanium, and tungsten. Finally, we will conclude with a discussion of two novel materials investigations under way within the group; high-entropy alloys for beam window applications, and electrospun nanofibers to serve as particle production targets.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

RaDIATE Collaboration for Material Studies

In the recent past, major accelerator facilities have been limited in beam power not by their accelerators, but by the beam intercepting device survivability. As next-generation accelerator target facilities (High Energy Physics, Spallation Sources, …) become increasingly more powerful and intense, high power target systems face key technical challenges. Beam-intercepting devices such as beam windows and secondary particle-production targets are continuously bombarded by high-energy high-intensity pulsed proton beams to produce secondary particles. Energy deposition from the primary beam induces near instantaneous heating (thermal shock) and microstructural changes (radiation damage) in the beam-intercepting materials. Both thermal shock and radiation damage ultimately degrade the performance and lifetime of targets and have been identified as the leading cross-cutting challenges of high-power target facilities. In order to operate reliable beam-intercepting devices in the framework of energy and intensity increase for next generation accelerators, the RaDIATE collaboration (Radiation Damage In Accelerator Target Environment) managed by Fermilab, brings together existing expertise in nuclear material and accelerator targets from 20 international institutions to execute a coordinated strategy for high power targetry R&D. This collaboration is generating new and useful materials data for application within the accelerator and the fission/fusion communities. I will give an overview of the RaDIATE R&D program and the achievement in the last few years on material studies in support of High Power Targetry development, including results obtained from irradiation test, development of novel materials and the prospective towards future irradiation campaign. A highlight will be given to the results in collaboration with our colleagues from J-PARC.

Pellemoine, Frederique↗