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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Equity-Centered Engagement Through Climate Resilience Policy in Massachusetts

Communities who experience disproportionate climate change impacts tend to be excluded from resilience planning. Those efforts typically follow top-down processes within established governance practices that are inaccessible to marginalized folks and reinforce inequalities. Regenerating the commons includes creating opportunities for everyone to meaningfully shape community resilience decisions and experience related benefits. Resilience planning that shifts power into communities and focuses on social vulnerability can affect how people survive and thrive in a climate changed world. The Massachusetts Municipal Vulnerability Preparedness (MVP) 2.0 program is an attempt to change the status quo in resilience planning by bringing new voices into decision-making power, recognizing their labor, addressing root causes of vulnerability, and investing in social infrastructure. It aspires to build capacity for equity-focused community engagement within teams of municipal staff and community liaisons, and ultimately build social capital and community cohesion. My research investigates implementation of this state grant program in several western Massachusetts towns. I am using document review, participant observation, and interviews to understand the MVP 2.0 process as written, how different towns navigate it, and how individuals make sense of their experiences in it. I seek to understand how those experiences explain relationships between engagement approaches, mediating factors, and process outcomes. I am interested in the conditions that allow for community empowerment and how a model like MVP 2.0 can shift conditions that hold systems in place. In a practical sense, our findings will help municipalities reflect on their work during MVP 2.0 and plan for future community engagement. They may be informative for designing future iterations of the MVP program and for other municipalities or offices of community engagement. The findings will also contribute to the participation, resilience, and climate justice literatures, by adding perspectives on equity-centered resilience and community engagement approaches in smaller towns and rural settings.

Callaham, Shannon↗
DOE OSTI2025

Basic Research Needs for Inverse Methods for Complex Systems under Uncertainty [Brochure]

The four priority research directions outlined in this brochure represent a cohesive vision for advancing the science of inverse problems for complex systems under uncertainty. Together, they address the critical challenges of: discovering, exploiting, and preserving physical and problem structure; overcoming model limitations; integrating disparate, multimodal, and/or dynamic data; and tailoring the solution of inverse problems to downstream tasks. While each PRD focuses on a distinct aspect of inverse-problem research, their interconnected nature highlights the importance of a holistic approach that leverages progress across all areas to achieve transformative solutions. This agenda calls for research across mathematics, statistics, and computer science disciplines, which are guided and complemented by rapid advances in artificial intelligence, high-performance computing, and experimental facilities, to unlock new capabilities, maximize scientific impact, and meet the growing demands of inverse problems that arise across applications that are critical to DOE's mission.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Next Generation Co-Molded One-Piece Automotive Parts

The purpose of this project was to determine the feasibility of co-molding Class A Sheet Molding Compound (SMC), structural SMC, and continuous fiber prepreg materials to produce a single piece co-molded automotive part, such as a hood. The combination of the three molding materials and the incorporation of selective design features (ribs, flanges, corrugations) was expected to eliminate the need for inner reinforcement panels, significantly reducing tooling costs and simplifying the manufacturing process. A multi-material solution would also result in significant weight savings. The scope of this project included the material characterization of the three materials, development of cure and flow simulation models, and validation of the models against parts molded with different combinations of the materials on an 11”x11” plaque tool with rib features. The intent of this project was to apply the learnings obtained from co-molding a part with simplified geometry to a Phase 2 project that would produce a single piece hood, co-molded with the same materials. Resins from INEOS Composites were provided to IDI to produce SMC and continuous fiber prepregs. Purdue University and INEOS Composites characterized the rheological and curing behavior of the different materials as well as the mechanical properties of the co-molded parts. This data was used by Purdue University to create simulation models. Models were created to predict both flow patterns and predict mechanical properties of different laminate constructions in and around the ribs. Michigan State University - Corktown validated Purdue’s models by co-molding the three materials in different combinations on a tool containing rib features provided by Century Tool. The co-molded parts were evaluated against the simulation models by Purdue, Corktown and INEOS. The project team demonstrated the following: • The ability to obtain a cohesive co-molded structure made up of Class A SMC, Structural SMC, and continuous fiber prepreg. • The ability to obtain a co-molded part with a Class A surface • Modeling of flow and fiber orientation • Modeling to predict mechanical properties of multi-material co-molded structures The predicted flow behavior and fiber orientation from simulations were then compared with the molded samples. Exact local orientation state was difficult to compare between microscopy and flow simulation, but captured general trends. Multi-material flow behavior was generally modeled well with SMC materials, but the introduction of woven material sheets requires further model development. Purdue compared the predicted versus actual mechanical properties, and INEOS Composites evaluated the surface appearance of unpainted and painted co-molded parts. The models developed by Purdue demonstrated that the mechanical properties can be predicted for parts with varying material configurations. The resulting models can be applied to future co-molded part design, tooling design, and molding conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

DISSPATCH H2: Assessing Subsurface Storage Potential for Hydrogen

This project evaluates the technical feasibility of long-term underground hydrogen storage in the Anadarko Basin, integrating subsurface science, reservoir engineering, and system-level analysis to build a cohesive understanding of how hydrogen may be stored and recovered in porous media. Although salt caverns currently dominate commercial-scale hydrogen storage, their limited geographic availability necessitates alternative options that can support a more resilient energy system. Depleted oil and gas reservoirs offer a widely distributed and potentially high-capacity solution, but their suitability depends on formation-specific geologic, petrophysical, microbial, and operational factors. This study provides the first coordinated assessment of these factors within the Simpson Group of Oklahoma.

03 NATURAL GAS↗
DOE OSTI2026

Evaluation of AI-enabled Digital Documented Safety Analysis

The National Reactor Innovation Center (NRIC) is leading a transformative initiative to accelerate advanced reactor deployment by fundamentally reimagining how nuclear safety basis documentation is developed, reviewed, and maintained. Traditional Documented Safety Analysis (DSA) processes for DOE-authorized facilities rely on static, document-centric workflows that consume significant time and resources, exemplified by recent major licensing efforts requiring hundreds of thousands of staff hours and millions of pages of documentation review. These conventional approaches create barriers to the rapid, cost-effective deployment of advanced reactors that America's future energy needs demand. NRIC's DOE Authorization Digital Transformation Project addresses these challenges through an innovative framework that integrates artificial intelligence (AI), digital engineering, and systems-based data management into a cohesive digital ecosystem. This white paper presents NRIC's methodology for evaluating AI-enabled document generation capabilities within this broader digital infrastructure, using the Demonstration of Microreactor Experiments (DOME) facility as a pilot case study. The evaluation will assess an AI tool's ability to generate a Preliminary Documented Safety Analysis (PDSA) through progressive integration stages—from standalone document processing to full digital thread connectivity—while maintaining rigorous verification, validation, and regulatory acceptance standards. By establishing dynamic, traceable connections between design data and safety documentation, NRIC's approach has the potential to reduce both document development time and regulatory review cycles by as much as 50%, while simultaneously improving accuracy, consistency, and traceability. This initiative represents a critical step toward establishing reusable digital infrastructure that reactor developers can leverage to accelerate their path from concept to commercial operation, directly supporting NRIC's mission to demonstrate and deploy advanced nuclear energy technologies.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

DOE Repository Metadata Profile (DRMP): A Metadata Framework for Advancing Interoperability and AI Readiness Across Scientific Repositories

The Department of Energy (DOE) funds a diverse and distributed ecosystem of repositories that steward scientific data, publications, and software across its research programs, user facilities, and national laboratories. While significant progress has been made in standardizing dataset-level metadata, the metadata describing repositories themselves (their identity, governance, access interfaces, policies, and technical capabilities) remains inconsistent and fragmented across DOE-funded systems. This variability limits discoverability, interoperability, automated validation, and AI-driven analysis, all of which are increasingly essential for modern scientific workflows. To address this gap, the DOE Data Curation Working Group (DCWG) developed the DOE Repository Metadata Profile (DRMP). The DRMP is a practical, community-driven framework that defines how repositories can describe themselves in a consistent, machine-actionable, and scalable manner. The DRMP is not a new metadata schema. Instead, it is a mapping profile and structured element set capturing the essential characteristics of DOE repositories. It harmonizes repository-level metadata across six widely adopted community schemas: RE3Data; DCAT-US v3; Schema.org; Dublin Core; DataCite 4.6; and PREMIS 3.0. This harmonization eliminates reinvention and enables interoperability within DOE and across the broader scientific ecosystem. A core objective of the DRMP is to reduce burden on repositories by allowing them to reuse their existing metadata through a Rosetta-style crosswalk rather than redesigning local implementations. The profile introduces a three-level conformance model that supports incremental adoption: • Level 1 – Minimum Viable Record (MVR): foundational identification elements required for workflows, project registration, and basic repository presence. • Level 2 – Interoperable: structured metadata enabling alignment with national and international discovery systems. • Level 3 – AI-Ready: enhanced provenance, policy transparency, fixity, semantic context, and capabilities that support automated reasoning, model training governance, and machine-assisted curation. To support implementation, the DRMP includes JSON Schema definitions, OpenAPI patterns, and MCP templates that allow repositories to publish machine-readable metadata directly within existing platforms. These resources are modular and lightweight, enabling adoption without major architectural change. Adopting the DRMP enables repositories to: • Enhance discoverability and interoperability by aligning identifiers, classifications, and descriptive elements across widely used schema standards. • Support federated discovery and cross-registration across DOE systems, Data.gov, and international catalogs. • Enable AI agents and workflow orchestration systems to interpret repository-level metadata within the American Science Cloud (AmSC) through Model Context Protocol (MCP)-based context publication. • Demonstrate alignment with DOE’s open science, stewardship, and FAIR data priorities. This guidance represents a community-driven step forward. Through voluntary adoption and continued feedback, the DRMP advances a cohesive, machine-actionable description of DOE repositories that supports FAIR data practices, preparing the infrastructure for AI-enabled research, and strengthening the discoverability and reuse of DOE’s scientific outputs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2026

Integrating Resilience Planning in Distribution System Planning

Electric utilities, regulators, and stakeholders face increasing risks of severe storms, freezes, floods, and heat waves damaging grid infrastructure and causing power outages—and increasing risks of utility equipment igniting wildfires. At the same time, customer electricity rates have risen substantially in recent years, due in part to replacing aging infrastructure and improving resilience to natural hazards and physical threats. To address these challenges, utilities are beginning to move beyond traditional, siloed planning processes to balance resilience with other fundamental grid objectives such as affordability, reliability, safety, and serving new loads. This study presents a framework for states and utilities that want to advance integration of resilience and distribution planning processes to improve planning efficiency, better prioritize cost-effective grid expenditures, and balance planning objectives. The framework includes 7 key integration points between these planning processes: -Strategy process -Data -Threat assessments -Solution identification and prioritization -Optimization opportunities -Consideration of other grid needs -Metrics Lawrence Berkeley National Laboratory reviewed utility distribution system plans and interviewed subject matter experts to identify emerging practices for each of the 7 integration points. This report presents these practices, which can be used as a guide toward more holistic planning and cohesive investment strategies. It also includes 3 case studies to provide practical examples of how utilities apply such integrated planning processes: two pole hardening programs and one microgrid planning effort. The report concludes by identifying opportunities for future research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Characterization of ceramic fuel powder packing fractions to support INFLUX

Triply periodic minimal surface (TPMS)-based structures show marked potential in novel nuclear reactor fuel designs, as their high surface area-to-volume ratio increases the efficiency of heat transfer out of the fuel, enabling safer, more innovative reactor designs. This milestone report addresses the role of dUO 2 powder processing route on the fill behavior of TPMS-based cladding shells to understand and advance the feasibility of manufacturing TPMS-based nuclear fuel forms. dUO 2 powder was processed through either a dry granulation route, varying consolidation pressure, or through milling, varying milling time, milling method and milled size distribution. The lowest tapped bulk densities (TBD), but best powder flowabilities, were obtained when testing unprocessed dUO 2 powder which was prone to self-agglomeration and formed low-density spheroids. The highest TBD and lowest flowabilities were obtained when using powder produced by hammer-milling dUO 2 powder to pass through a 200-mesh sieve, which led to particles with angular morphologies. Powder produced by dry granulation exhibited TBD that varied according to the consolidation pressure used to form the initial pellets and exhibited improved flowabilities when compared to hammer-milled material. Because of the large span of granule sizes formed as well as the irregular shape associated with the granules, a packing fraction of 0.69 was achieved, exceeding the analytical solution for random close packing of mono-sized spheres. TPMS polymer shells were loaded with unprocessed, granulated, and hammer-milled dUO 2 powders, and their qualitative packing behaviors were analyzed using x-ray computed tomography (xCT). TBDs calculated after loading TPMS polymer shells were 10-20% lower when compared to tapped bulk density measurements taken in a glass graduated cylinder, indicating a non-trivial impact on the tapped bulk density of either the TPMS channel size, TPMS channel surface material, powder cohesiveness, or a combination of the two parameters. A metallic zircaloy-4 TPMS shell will be loaded with hammer-milled dUO 2 powder upon receipt of the shell from Oak Ridge National Laboratory (ORNL) and shipped to Idaho National Labs (INL) for subsequent hot isostatic pressing (HIP) densification experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Geometric and Material Variability Influences Stress States Relevant to Coastal Permafrost Bluff Failure

Scientific knowledge and engineering tools for predicting coastal erosion are largely confined to temperate climate zones that are dominated by non-cohesive sediments. The pattern of erosion exhibited by the ice-bonded permafrost bluffs in Arctic Alaska, however, is not well-explained by these tools. Investigation of the oceanographic, thermal, and mechanical processes that are relevant to permafrost bluff failure along Arctic coastlines is needed. We conducted physics-based numerical simulations of mechanical response that focus on the impact of geometric and material variability on permafrost bluff stress states for a coastal setting in Arctic Alaska that is prone to toppling mode block failure. Our three-dimensional geomechanical boundary-value problems output static realizations of compressive and tensile stresses. We use these results to quantify variability in the loci of potential instability. We observe that niche dimension affects the location and magnitude of the simulated maximum tensile stress more strongly than the bluff height, ice wedge polygon size, ice wedge geometry, bulk density, Young's Modulus, and Poisson's Ratio. Our simulations indicate that variations in niche dimension can produce radically different potential failure areas and that even relatively shallow vertical cracks can concentrate displacement within ice-bonded permafrost bluffs. These findings suggest that stability assessment approaches, for which the geometry of the failure plane is delineated a priori, may not be ideal for coastlines similar to our study area and could hamper predictions of erosion rates and nearshore sediment/biogeochemical loading.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Solvation, Rational Design, and Interfaces: Development of Divalent Electrolytes

Rechargeable multivalent ion batteries are promising tools to complement current lithium-ion batteries for a future of diverse energy storage needs. Divalent Mg and Ca are attractive candidates for their high crustal abundance, high volumetric anode capacity, and infrequent dendrite formation during electrochemical cycling. Electrolyte research is central to these efforts and continually improves coulombic efficiencies towards the ideal 100%. This mini-review discusses recent work towards fundamental understandings that push these chemistries towards practical use. Piecing together compatible cathode and electrolytes for a complete practical multivalent ion battery lacks a cohesive method for further development and refinement. Understanding liquid solvation, utilizing rational design, and probing interfacial interactions are focal points that govern electrolyte performance. The combination of these areas will be critical for meaningful development.

25 ENERGY STORAGE↗
DOE OSTI2022

Multiscale Shear Properties and Flow Performance of Milled Woody Biomass

One dominant challenge facing the development of biorefineries is achieving consistent system throughput with highly variant biomass feedstock quality and handling performance. Current handling unit operations are adapted from other sectors (primarily agriculture), where some simplifying assumptions about granular mechanics and flow performance do not translate well to a highly compressible and anisotropic material with nonlinear time- and stress-dependent properties. This work explores the shear and frictional properties of loblolly pine at multiple experimental test apparatus and particle scales to elucidate a property window that defines the shear behavior over a range of material attributes (particle size, size distribution, moisture content, etc.). In general, it was observed that the bulk internal friction and apparent cohesion depend strongly on both the stress state of the sample in granular shear testers and the overall particle size and distribution span. For equipment designed to characterize the quasi-static shear stress failure of bulk materials ranging from 50 to 1,000 ml in test volume, similar test results were observed for finely milled particles (50% passing size of 1.4 mm) with a narrow size distribution (span between 10 and 90% passing size of 0.9 mm), while stress chaining and over-torque issues persisted for the bench-scale test apparatus for larger particle sizes or widely dispersed sample sizes. Measurement of the anisotropic particle–particle friction ranged from coefficients of approximately 0.20 to 0.45 and resulted in significantly higher and more variable friction measurements for larger particle sizes and in perpendicular alignment orientations. To supplement these laboratory-scale properties, this work explores the flow of loblolly pine and Douglas fir through a pilot-scale wedge-shaped hopper and a screw feeder. For the gravity-driven hopper flow, the critical arching distance and mass discharge rate ranged from approximately 10 to 30 mm and 2 to 16 tons/hour, respectively, for both materials, where the arching distance depends strongly on the overall particle size and depends less on the hopper inclination angle. Comparatively, the auger feeder was found to be much more impacted by the size of the particles, where smaller particles had a more consistent and stable flow while consuming less power.

09 BIOMASS FUELS↗
DOE OSTI2023

Finite element modeling of biomass hopper flow

Hoppers are widely used biomass handling devices that channel bulk biomass from storage to subsequent handling equipment. Jenike’s longstanding approach, based on the Mohr-Coulomb model, has been successfully used to design hoppers handling cohesionless granular materials such as grains and other agricultural produces. However, designing a hopper to ensure reliable biomass flow is found to be challenging due to cohesion, irregular particle shape, and bulk material elastoplasticity. This study aims to address the biomass handling engineering challenge with alternative constitutive material models concerning the flow behavior of bulk solids. Finite element modeling is an approach that allows for implementation of different material models, whose underlying constitutive theories assist in investigating the origin and manifestation of bulk mechanical behavior of granular materials. This study focuses on the incipient gravity hopper flow of two types of biomass feedstocks, i.e., ground corn stover and Douglas fir wood. Three widely used constitutive material models, i.e., Mohr-Coulomb model, modified Cam-Clay model, and Drucker-Prager/Cap model, are implemented. Using the flow pattern represented by the volume of biomass exhibiting more than 7% of axial strain (Kamath and Puri, 1999), the finite element model predicts that the bulk corn stover particulate material forms an arch, which represents a hampered transition from the static state to the dynamic flow-state out of the hopper, whereas bulk Douglas fir wood particulate material develops a reliable mass flow pattern. A laboratory scale hopper was used to experimentally determine the biomass flow conditions, which were subsequently compared with the predicted onset of flow by a finite element model (FEM). The developed FEM was found to correctly predict the initiation of mass flow for the milled Douglas fir wood, whereas corn stover was predicted to establish a strong core flow suggesting an unreliable handling characteristic. This observation aligns with the reported poor handling of milled corn stover.

09 BIOMASS FUELS↗
DOE OSTI2023

A review of the shear rheology of carbon black suspensions

The microstructural link to the rheology of carbon black suspensions has recently become clear as a result of advances in computational and experimental methods. This understanding reveals the important role of the restructuring, build-up, and break-up of carbon black agglomerates in simple shear, rationalized by a dimensionless balance of the hydrodynamic forces acting to break the agglomerates apart against the cohesive forces holding them together (i.e., the Mason number). The Mason number not only can predict the origin of reversible thixotropy seen in carbon black suspensions observed at higher shear intensities, but can also be used to rationalize the evolution of microstructure at lower shear intensities. This review focuses on carbon black suspension behavior, but the insights derived from carbon black suspensions are broadly applicable to a diverse class of soft matter including colloidal gels relevant to a variety of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Impact Fracture and Fragmentation of Glass via the 3D Combined Finite-Discrete Element Method

A driving technical concern for the automobile industry is their assurance that developed windshield products meet Federal safety standards. Besides conducting innumerable glass breakage experiments, product developers also have the option of utilizing numerical approaches that can provide further insight into glass impact breakage, fracture, and fragmentation. The combined finite-discrete element method (FDEM) is one such tool and was used in this study to investigate 3D impact glass fracture processes. To enable this analysis, a generalized traction-separation model, which defines the constitutive relationship between the traction and separation in FDEM cohesive zone models, was introduced. The mechanical responses of a laminated glass and a glass plate under impact were then analyzed. For laminated glass, an impact fracture process was investigated and results were compared against corresponding experiments. Correspondingly, two glass plate impact fracture patterns, i.e., concentric fractures and radial fractures, were simulated. The results show that for both cases, FDEM simulated fracture processes and fracture patterns are in good agreement with the experimental observations. The work demonstrates that FDEM is an effective tool for modeling of fracture and fragmentation in glass.

42 ENGINEERING↗
DOE OSTI2022

The Isothermal Oxidation of High-Purity Aluminum at High Temperature

The isothermal oxidation in air of high purity aluminum sheet was studied as a function of temperature using Thermogravimetric Analysis simultaneously with Differential Scanning Calorimetry (TGA/DSC). The rates and extents of oxidation were found to be non-linear functions of the temperature, in agreement with the literature. Between 650 °C and 750 °C very little oxidation took place; at 850 °C oxidation occurred after an induction period, while at 950 °C oxidation occurred without an induction period. At oxidation temperatures between 1050 °C and 1150 °C rapid passivation of the surface of the aluminum occurred, while at 1250 °C and above, an initial rapid mass increase was observed, followed by a more gradual increase in mass. The initial rapid increase in mass was accompanied by a significant exotherm, which was quantified by DSC. At temperatures of 1050 °C and above the specimen coalesced into a spheroidal particle, whereas at lower temperatures the original morphology was retained due to the cohesive strength of the native oxide layer. Cross-sections of oxidized specimens were characterized by scanning electron microscopy (SEM); the observed alumina skin thicknesses correlated qualitatively with the observed mass increases. Interrogation of the surface of an oxidized spheroidal particle by SEM showed a fractured alumina shell around a partially hollow core of aluminum which appeared to have grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of a Multi-Robot System for Autonomous Inspection of Nuclear Waste Tank Pits

This paper introduces the overall design plan, development timeline, and preliminary progress of the Autonomous Pit Exploration System project. This project aims to develop an advanced multi-robot system for the efficient inspection of nuclear waste-storage tank pits. The project is structured into three phases: Phase 1 involves data collection and interface definition in collaboration with Hanford Site experts and university partners, focusing on tank riser geometry and hardware solutions. Phase 2 includes the selection of sensors and robot components, detailed mechanical design, and prototyping. Phase 3 integrates all components into a cohesive system managed by a master control package which also incorporates digital twin and surrogate models, and culminates in comprehensive testing and validation at a simulated tank pit at the Idaho National Laboratory. Additionally, the system’s communication design ensures coordinated operation through shared data, power, and control signals. For transportation and deployment, an electric vehicle (EV) is chosen to support the system for a full 10 h shift with better regulatory compliance for field deployment. A telescopic arm design is selected for its simple configuration and superior reach capability and controllability. Preliminary testing utilizes an educational robot to demonstrate the feasibility of splitting computational tasks between edge and cloud computers. Successful simultaneous localization and mapping (SLAM) tasks validate our distributed computing approach. More design considerations are also discussed, including radiation hardness assurance, SLAM performance, software transferability, and digital twinning strategies.

Nuclear waste management↗
DOE OSTI2023

Updated Virophage Taxonomy and Distinction from Polinton-like Viruses

Virophages are small dsDNA viruses that hijack the machinery of giant viruses during the co-infection of a protist (i.e., microeukaryotic) host and represent an exceptional case of “hyperparasitism” in the viral world. While only a handful of virophages have been isolated, a vast diversity of virophage-like sequences have been uncovered from diverse metagenomes. Their wide ecological distribution, idiosyncratic infection and replication strategy, ability to integrate into protist and giant virus genomes and potential role in antiviral defense have made virophages a topic of broad interest. However, one limitation for further studies is the lack of clarity regarding the nomenclature and taxonomy of this group of viruses. Specifically, virophages have been linked in the literature to other “virophage-like” mobile genetic elements and viruses, including polinton-like viruses (PLVs), but there are no formal demarcation criteria and proper nomenclature for either group, i.e., virophage or PLVs. Here, as part of the ICTV Virophage Study Group, we leverage a large set of genomes gathered from published datasets as well as newly generated protist genomes to propose delineation criteria and classification methods at multiple taxonomic ranks for virophages ‘sensu stricto’, i.e., genomes related to the prototype isolates Sputnik and mavirus. Based on a combination of comparative genomics and phylogenetic analyses, we show that this group of virophages forms a cohesive taxon that we propose to establish at the class level and suggest a subdivision into four orders and seven families with distinctive ecogenomic features. Finally, to illustrate how the proposed delineation criteria and classification method would be used, we apply these to two recently published datasets, which we show include both virophages and other virophage-related elements. Overall, we see this proposed classification as a necessary first step to provide a robust taxonomic framework in this area of the virosphere, which will need to be expanded in the future to cover other virophage-related viruses such as PLVs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A 2 M (H 2 P 2 O 7 ) 2 •2H 2 O with either triclinic or orthorhombic crystal structure. The molecule H 2 P 2 O 7 is the dominant molecular unit, whereas A = (K, Rb, NH 4 , Tl), M = (Zn, Cu, Mg, Ni, Co, Mn), and H 2 O stand for the cation elements, transition metals, and the water molecules, respectively. The electronic structure, interatomic bonding, partial charge distribution, optical properties, and mechanical properties are investigated by first-principles calculations based on density functional theory (DFT). Most of these 21 crystals are theoretically investigated for the first time. The calculated results show a complex interplay between A, M, H 2 P 2 O 7 , and H 2 O, resulting in either metallic, half-metallic, or semi-conducting characteristics. The novel concept of total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals to correlate with the calculated properties, especially the mechanical properties. This work provides a large database for pyrophosphate crystals and a road map for potential applications of a wider variety of phosphates.

36 MATERIALS SCIENCE↗