Search NASA⌕ Search

SEARCH · Search NASA

Results for “Modular cell”

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.

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

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Evaluation of Novel Design Strategies for Developing Zinc Finger Nucleases Tools for Treating Human Diseases

Zinc finger nucleases (ZFNs) are associated with cell death and apoptosis by binding at countless undesired locations. This cytotoxicity is associated with the binding ability of engineered zinc finger domains to bind dissimilar DNA sequences with high affinity. In general, binding preferences of transcription factors are associated with significant degenerated diversity and complexity which convolutes the design and engineering of precise DNA binding domains. Evolutionary success of natural zinc finger proteins, however, evinces that nature created specific evolutionary traits and strategies, such as modularity and rank-specific recognition to cope with binding complexity that are critical for creating clinical viable tools to precisely modify the human genome. Our findings indicate preservation of general modularity and significant alteration of the rank-specific binding preferences of the three-finger binding domain of transcription factor SP1 when exchanging amino acids in the 2nd finger.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

High-Efficiency Low-Cost Solar Receiver for Use Ina a Supercritical CO 2 Recompression Cycle

This project has performed solar receiver designs for two supercritical carbon dioxide (sCO 2 ) power cycles. The first half of the program focused on a nominally 2 MWe power cycle, with a receiver designed for test at the Sandia Solar Thermal Test Facility. This led to an economical cavity-type receiver. The second half of the program focused on a 10 MWe power cycle, incorporating a surround open receiver. Rigorous component life and performance testing was performed in support of both receiver designs. The receiver performance objectives are set to conform to the US DOE goals of 6¢/kWh by 2020 . Key findings for both cavity-type and direct open receiver are highlighted below: A tube-based absorber design is impractical at specified temperatures, pressures and heat fluxes for the application; a plate-fin architecture however has been shown to meet performance and life targets; the $148/kW th cost of the design is significantly less than the SunShot cost target with a margin of 30%; the proposed receiver design is scalable, and may be applied to both modular cavity-type installations as well as large utility-scale open receiver installations; the design may be integrated with thermal storage systems, allowing for continuous high-efficiency electrical production during off-sun hours; costs associated with a direct sCO 2 receiver for a sCO 2 Brayton power cycle are comparable to those of a typical molten salt receiver; lifetimes in excess of the 90,000 hour goal are achievable with an optimal cell geometry; the thermal performance of the Brayton receiver is significantly higher than the industry standard, and enables at least a 30% efficiency improvement over the performance of the baseline steam-Rankine boiler/cycle system; brayton’s patent-pending quartz tube window provides a greater than five-percent efficiency benefit to the receiver by reducing both convection and radiation losses.

14 SOLAR ENERGY↗
DOE OSTI2019

IAEA Coordinated Research Project on HTGR Physics, Thermal Hydraulics, and Depletion Uncertainty Analysis: PHISICS/RELAP5-3D Results for the Phase III Coupled Core Exercises

This report details the Parallel and Highly Innovative Simulation for INL Code System (PHISICS)/Reactor Excursions and Leak Analysis Program (RELAP5)-3D results obtained for the neutronics stand-alone core exercises defined for Phase II of the International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on high-temperature gas cooled reactor (HTGR) uncertainty analysis in modeling (UAM). The Phase II models and results are linked to the earlier Standardized Computer Analyses for Licensing Evaluation (SCALE)/Sampler/New ESC-based Weighting Transport (NEWT) data generated for the lattice physics (lattice) stage Phase I of the CRP. The focus of this report is the propagation of cross-section uncertainties from the lattice to the core calculation (core) phase of the prismatic 350 megawatt (MW) General Atomics (GA) Modular HTGR (MHTGR). The Phase II neutronics exercises consist of two sub-cases (II-2a and II-2b) specified for the fresh and mixed core loading of the MHTGR-350 prismatic high-temperature reactor design. Exercises II-2a and II-2b are performed without temperature feedback using isothermal temperature profiles. For the nominal lattice physics (i.e., best-estimate) model, a series of fresh and depleted single block and super cell SCALE/KENO and SCALE/NEWT models were developed at Idaho National Laboratory (INL) to assess the impact of spectral effects on the few-group cross sections. A combination of these lattice cells were used in a super cell calculation to construct 8-group cross-section libraries for use in the INL-developed PHISICS/RELAP5-3D code suite. The block-level homogenized libraries were assigned to the 220 fuel zones utilized in the MHTGR-350 PHISICS core model, according to the fresh and mixed fresh/depleted core loading pattern. In order to evaluate the effect of uncertainty propagation, several sets consisting of 1,000 perturbed NEWT lattice and PHISICS/RELAP5-3D core calculations were performed using the SCALE 6.2 ENDF/B-VII.1 cross-section co-variance data and the stochastic sampling module Sampler in SCALE 6.2.0. The Figures of Merit (FOM) investigated include the mean and standard deviation uncertainty values obtained for the eigenvalues, control rod worth values, block-averaged power profiles, power axial offsets, and isothermal temperature feedback coefficients. A sensitivity study on the main nuclide reaction contributors to the FOM uncertainties has not yet been performed since the SCALE/PHISICS/RAVEN coupling with ENDF/B-VII co-variance data is still being developed. It was found that uncertainties in the cross sections lead to uncertainties in the local power values of up to 1.5%. The variances between the fresh and mixed/depleted core models are not as large as the axial variations between the top and bottom within each core model. The core eigenvalue uncertainty is approximately 0.5%, which is significant in comparison to typical eigenvalue difference targets (less than ~0.1% for LWRs). The power peaking and axial offset uncertainties are smaller (0.10% – 0.15%) and probably below the level of significance in typical core design metrics. The use of an 8-group energy structure slightly under-estimates some of the uncertainties, but in absolute terms, the uncertainty results are reasonably close to the 26-group results. The 26- and 8-group mean and nominal results differ by a larger degree, and if it can be afforded in terms of calculation resources, the 26-group structure should be used for HTGR calculations. The 8-group structure can, however, still be useful for reasonably accurate uncertainty assessments of transient cases where computational time is important. It was furthermore found that the use of a super cell during the cross-section generation process for better representation of the spectral environment at the core periphery did not lead to significant changes in the core eigenvalues, axial offset, and power peaking uncertainties. The impact of the super cell cross sections on the nominal and mean eigenvalues is, however, important enough (0.6% – 1.1% lower) to justify the use of these super cells for HTGR core simulation to represent the softer spectral environment in the core peripheral regions for nominal best-estimate calculations. The use of super cells for HTGR uncertainty studies is, therefore, not strictly necessary, but the improvements in nominal results could justify their use.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

High Temperature Anode Recycle Blower for Solid Oxide Fuel Cell, Phase II (Final Report)

Broad commercialization of solid oxide fuel cells (SOFCs) requires anode offgas recycle blowers (ARCB) that are specifically designed for handling the challenging operating conditions presented by the SOFC process gases. Otherwise, they can be susceptible to frequent maintenance, low reliability, and short life. This report presents details of a DOE-funded Phase II effort conducted by Mohawk Innovative Technology, Inc. (MiTi®) for the development and testing of an oil-free, low cost, high-temperature centrifugal ARCB based on compliant foil bearing (CFB) technology for support of a 100 kW solid oxide fuel cell power plant. This Phase II builds on the results of a successful Phase I development project that resulted in the demonstration of a low TRL-6 prototype, shown in Figure 1. This Phase II final report presents design improvements over the Phase I prototype, presents the assembled test ARCBs, and discusses the advantages of this novel technology, particularly its long life and maintenance-free operation, which are derived from the use of CFBs. Also included are preliminary techno-economic analysis considerations for cost-effective deployment of the technology. The specific objectives of this project, as stated in the statement of program objectives (SOPO) were 1) to follow the methodology of design for manufacturing (or manufacturability) and assembly for implementing improvements identified as part of the Phase I effort with the purpose of reducing cost, enabling mass production, and facilitating the commercialization of a revised ARCB design, and 2) to fabricate four complete ARCB units based on the revised design and demonstrating their performance in both a laboratory setting and in an actual SOFC power plant. Execution of this SOPO would be supported by a number of technical tasks resulting in the fabrication and testing of the prototypes. To this end, MiTi continued the teaming relationship started during Phase I of the program with subcontracting partner FuelCell Energy, Inc. (FCE), which integrated (under a parallel effort funded by DOE Award DE-FE0026199) a modular 200 kWe SOFC power plant. MiTi and FCE coordinated to ultimately incorporate one of MiTi’s ARCB prototypes into one of the 100 kWe SOFC Modular Power Blocks (MPB) that constitute the core of FCE’s SOFC power plant for in-situ long-duration testing. Additionally, MiTi would explore the scalability and extendibility of the technology to other applications, as well as conduct a basic techno-economic analysis.

03 NATURAL GAS↗
DOE OSTI2021

SOMAFOAM: An OpenFOAM based solver for continuum simulations of low-temperature plasmas

Here, we report the development of SOMAFOAM, a finite volume framework for performing continuum simulations of low-temperature plasmas. The primary goal of this work is to discuss the features of SOMAFOAM along with representative results provided as examples for a range of operating conditions and geometries. This includes plasma and plasma–dielectric systems operating in direct current, radio frequency, and microwave regimes from pressures as low as 100 mTorr to atmospheric pressure. The code has several useful features including the ability to run massively parallel simulations using arbitrary geometries, structured/unstructured meshes, choice of models such as drift–diffusion/full-momentum at runtime, and species-dependent timesteps to name a few. The verification/validation studies presented include comparison with previously published continuum simulations (low-pressure direct current and radio frequency plasma), with experiments (Gaseous Electronics Conference Reference Cell and microwave microplasma ignited in a split ring resonator), and previously published kinetic simulations (low-pressure radio frequency plasma). Other examples provided include a direct current atmospheric pressure microplasma bounded by dielectric sidewalls and a helium–nitrogen plasma ignited using a needle electrode facing a dielectric. The performance of the code is also discussed with serial and distributed memory parallel runs demonstrated up to 512 cores. The design and implementation of the code in a modular object-oriented framework allows for easy extension and seamless coupling with other codes and can be expected to play an important role in both academia and industry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Combinatorial metabolic engineering using an orthogonal tri-functional CRISPR system

Designing an optimal microbial cell factory often requires overexpression, knock-down, and knock-out of multiple gene targets. Unfortunately, such rewiring of cellular metabolism is often carried out sequentially and with low throughput. Here, we report a combinatorial metabolic engineering strategy based on an orthogonal tri-functional CRISPR system that combines transcriptional activation, transcriptional interference, and gene deletion (CRISPR-AID) in the yeast Saccharomyces cerevisiae . This strategy enables perturbation of the metabolic and regulatory networks in a modular, parallel, and high-throughput manner. We show that the application of CRISPR-AID not only to increase the production of β-carotene by 3-fold in a single step, but also to achieve 2.5-fold improvement in the display of an endoglucanase on the yeast surface by optimizing multiple metabolic engineering targets in a combinatorial manner.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Improving the secretion of designed protein assemblies through negative design of cryptic transmembrane domains

Computationally designed protein nanoparticles have recently emerged as a promising platform for the development of new vaccines and biologics. For many applications, secretion of designed nanoparticles from eukaryotic cells would be advantageous, but in practice, they often secrete poorly. Here we show that designed hydrophobic interfaces that drive nanoparticle assembly are often predicted to form cryptic transmembrane domains, suggesting that interaction with the membrane insertion machinery could limit efficient secretion. We develop a general computational protocol, the Degreaser, to design away cryptic transmembrane domains without sacrificing protein stability. The retroactive application of the Degreaser to previously designed nanoparticle components and nanoparticles considerably improves secretion, and modular integration of the Degreaser into design pipelines results in new nanoparticles that secrete as robustly as naturally occurring protein assemblies. Both the Degreaser protocol and the nanoparticles we describe may be broadly useful in biotechnological applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

The Neurodata Without Borders ecosystem for neurophysiological data science

The neurophysiology of cells and tissues are monitored electrophysiologically and optically in diverse experiments and species, ranging from flies to humans. Understanding the brain requires integration of data across this diversity, and thus these data must be findable, accessible, interoperable, and reusable (FAIR). This requires a standard language for data and metadata that can coevolve with neuroscience. We describe design and implementation principles for a language for neurophysiology data. Our open-source software (Neurodata Without Borders, NWB) defines and modularizes the interdependent, yet separable, components of a data language. We demonstrate NWB’s impact through unified description of neurophysiology data across diverse modalities and species. NWB exists in an ecosystem, which includes data management, analysis, visualization, and archive tools. Thus, the NWB data language enables reproduction, interchange, and reuse of diverse neurophysiology data. More broadly, the design principles of NWB are generally applicable to enhance discovery across biology through data FAIRness.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Coupled Monte Carlo neutronics and thermal hydraulics for power reactors

The availability of high performance computing resources enables more and more the use of detailed Monte Carlo models even for full core power reactors. The detailed structure of the core can be described by lattices, modeled by so-called repeated structures e.g. in Monte Carlo codes such as MCNP5 or MCNPX. For cores with mainly uniform material compositions, fuel and moderator temperatures, there is no problem in constructing core models. However, when the material composition and the temperatures vary strongly a huge number of different material cells must be described which complicate the input and in many cases exceed code or memory limits. The second problem arises with the preparation of corresponding temperature dependent cross sections and thermal scattering laws. Only if these problems can be solved, a realistic coupling of Monte Carlo neutronics with an appropriate thermal-hydraulics model is possible. In this paper a method for the treatment of detailed material and temperature distributions in MCNP5 is described based on user-specified internal functions which assign distinct elements of the core cells to material specifications (e.g. water density) and temperatures from a thermal-hydraulics code. The core grid itself can be described with a uniform material specification. The temperature dependency of cross sections and thermal neutron scattering laws is taken into account by interpolation, requiring only a limited number of data sets generated for different temperatures. Applications will be shown for the stationary part of the Purdue PWR benchmark using ATHLET for thermal- hydraulics and for a generic Modular High Temperature reactor using THERMIX for thermal- hydraulics. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2012

Electrochemical Membrane for Carbon Dioxide Separation and Power Generation

uelCell Energy, Inc. (FCE) has developed a novel system concept for separation of carbon dioxide (CO2) from greenhouse gas (GHG) emission sources using an electrochemical membrane (ECM). The salient feature of the ECM is its capability to produce electric power while capturing CO2 from flue gas, such as from an existing pulverized coal (PC) plant. Laboratory scale testing of the ECM has verified the feasibility of the technology for CO2 separation from simulated flue gases of PC plants as well as combined cycle power plants and other industrial facilities. Recently, FCE was awarded a contract (DE-FE0007634) from the U.S. Department of Energy to evaluate the use of ECM to efficiently and cost effectively separate CO2 from the emissions of existing coal fired power plants. The overarching objective of the project is to verify that the ECM can achieve at least 90% CO2 capture from flue gas of an existing PC plant with no more than 35% increase in the cost of electricity (COE) produced by the plant. The specific objectives and related activities planned for the project include: 1) conduct bench scale tests of a planar membrane assembly consisting of ten or more cells of about 0.8 m2 area each, 2) develop the detailed design for an ECM-based CO2 capture system applied to an existing PC plant, and 3) evaluate the effects of impurities (pollutants such as SO2, NOx, Hg) present in the coal plant flue gas by conducting laboratory scale performance tests of the membrane. The results of this project are anticipated to demonstrate that the ECM is an advanced technology, fabricated from inexpensive materials, based on proven operational track records, modular, scalable to large sizes, and a viable candidate for >90% carbon capture from existing PC plants. In this paper, the fundamentals of ECM technology including: material of construction, principal mechanisms of operation, carbon capture test results and the benefits of applications to PC plants will be presented.

Jolly, Stephen↗
DOE OSTI2018

Development and evaluation of a variably saturated flow model in the global E3SM Land Model (ELM) version 1.0

Abstract. Improving global-scale model representations of near-surface soil moisture and groundwater hydrology is important for accurately simulating terrestrial processes and predicting climate change effects on water resources. Most existing land surface models, including the default E3SM Land Model (ELMv0), which we modify here, routinely employ different formulations for water transport in the vadose and phreatic zones. Clark et al. (2015) identified a variably saturated Richards equation flow model as an important capability for improving simulation of coupled soil moisture and shallow groundwater dynamics. In this work, we developed the Variably Saturated Flow Model (VSFM) in ELMv1 to unify the treatment of soil hydrologic processes in the unsaturated and saturated zones. VSFM was tested on three benchmark problems and results were evaluated against observations and an existing benchmark model (PFLOTRAN). The ELMv1-VSFM's subsurface drainage parameter, fd, was calibrated to match an observationally constrained and spatially explicit global water table depth (WTD) product. Optimal spatially explicit fd values were obtained for 79 % of global 1.9∘ × 2.5∘ grid cells, while the remaining 21 % of global grid cells had predicted WTD deeper than the observationally constrained estimate. Comparison with predictions using the default fd value demonstrated that calibration significantly improved predictions, primarily by allowing much deeper WTDs. Model evaluation using the International Land Model Benchmarking package (ILAMB) showed that improvements in WTD predictions did not degrade model skill for any other metrics. We evaluated the computational performance of the VSFM model and found that the model is about 30 % more expensive than the default ELMv0 with an optimal processor layout. The modular software design of VSFM not only provides flexibility to configure the model for a range of problem setups but also allows for building the model independently of the ELM code, thus enabling straightforward testing of the model's physics against other models.

58 GEOSCIENCES↗
DOE OSTI2015

Robot for Investigations and Assessments of Nuclear Areas

RIANA is a remote controlled Robot dedicated for Investigations and Assessments of Nuclear Areas. The development of RIANA is motivated by the need to have at disposal a proven robot, tested in hot cells; a robot capable of remotely investigate and characterise the inside of nuclear facilities in order to collect efficiently all the required data in the shortest possible time. It is based on a wireless medium sized remote carrier that may carry a wide variety of interchangeable modules, sensors and tools. It is easily customised to match specific requirements and quickly configured depending on the mission and the operator's preferences. RIANA integrates localisation and navigation systems. The robot will be able to generate / update a 2D map of its surrounding and exploring areas. The position of the robot is given accurately on the map. Furthermore, the robot will be able to autonomously calculate, define and follow a trajectory between 2 points taking into account its environment and obstacles. The robot is configurable to manage obstacles and restrict access to forbidden areas. RIANA allows an advanced control of modules, sensors and tools; all collected data (radiological and measured data) are displayed in real time in different format (chart, on the generated map...) and stored in a single place so that may be exported in a convenient format for data processing. This modular design gives RIANA the flexibility to perform multiple investigation missions where humans cannot work such as: visual inspections, dynamic localization and 2D mapping, characterizations and nuclear measurements of floor and walls, non destructive testing, samples collection: solid and liquid. The benefits of using RIANA are: - reducing the personnel exposures by limiting the manual intervention time, - minimizing the time and reducing the cost of investigation operations, - providing critical inputs to set up and optimize cleanup and dismantling operations. (authors)

42 ENGINEERING↗
DOE OSTI2015

Modular off-axis solar concentrator

A solar concentrator including a housing defining a vertical axis and including a receiving wall connected to a reflecting wall to define an internal volume and an opening into the internal volume, wherein the reflecting wall defines at least one primary optical element, and wherein at least a portion of the reflecting wall includes a layer of reflective material, the housing further including a cover connected to the receiving wall and the reflecting wall to seal the opening, and at least one receiver mounted on the receiving wall such that a vertical axis of the receiver is disposed at a non-zero angle relative to the vertical axis of the housing, the receiver including at least one photovoltaic cell.

14 SOLAR ENERGY↗
DOE OSTI2015

Design of the new extraction grid for the NIO1 negative ion source

NIO1 is a compact source of negative ions jointly developed by RFX and INFN, to study the physics of production and acceleration of H{sup −} beams. Negative ions, up to 120 mA of current, are extracted from a radiofrequency driven plasma, by means of a gridded electrode (plasma grid, PG) featuring 9 apertures arranged in a 3x3 square lattice. The same aperture pattern is replicated in the following electrodes, allowing ion acceleration up to 60 keV. All electrodes are realized in copper, by electro-deposition technique, leaving empty slots in the metal to place magnets and to flow water for the grid cooling. The first set of electrodes was completed, installed in the source and tested. At the same time, an upgrade of the extraction system was carried out, in order to optimize the beam optics and to explore alternative electrostatic configurations. In particular, the accelerator will be modified by completely replacing the EG grid, exploiting the modularity of NIO1. The new electrode will feature other slots in between apertures, to place additional magnets. This allows testing different magnetic configurations, to optimize electron filtering and residual ion deflection. The present paper describes the theoretical activities driving the design of these new extractors, carried out with most updated numerical codes, and exploiting the synergy with the refined modeling of the 40 A ITER negative ion sources, under development at Consorzio RFX. Beam simulations are performed both with tracing codes (SLACCAD and OPERA) and with particle in cell codes (ACCPIC)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

A bioarchitectonic approach to the modular engineering of metabolism

Dissociating the complexity of metabolic processes into modules is a shift in focus from the single gene/gene product to functional and evolutionary units spanning the scale of biological organization. When viewing the levels of biological organization through this conceptual lens, modules are found across the continuum: domains within proteins, co-regulated groups of functionally associated genes, operons, metabolic pathways and (sub)cellular compartments. Combining modules as components or subsystems of a larger system typically leads to increased complexity and the emergence of new functions. By virtue of their potential for 'plug and play' into new contexts, modules can be viewed as units of both evolution and engineering. Through consideration of lessons learned from recent efforts to install new metabolic modules into cells and the emerging understanding of the structure, function and assembly of protein-based organelles, bacterial microcompartments, a structural bioengineering approach is described: one that builds from an architectural vocabulary of protein domains. Further, this bioarchitectonic approach to engineering cellular metabolism can be applied to microbial cell factories, used in the programming of members of synthetic microbial communities or used to attain additional levels of metabolic organization in eukaryotic cells for increasing primary productivity and as the foundation of a green economy.This article is part of the themed issue 'Enhancing photosynthesis in crop plants: targets for improvement'.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Metabolic and thermal stimuli control K 2P 2.1 (TREK-1) through modular sensory and gating domains

K 2P 2.1 (TREK-1) is a polymodal two-pore domain leak potassium channel that responds to external pH, GPCRmediated phosphorylation signals, and temperature through the action of distinct sensors within the channel. How the various intracellular and extracellular sensory elements control channel function remains unresolved. Here, we show that the K 2P 2.1 (TREK-1) intracellular C-terminal tail (Ct), a major sensory element of the channel, perceives metabolic and thermal commands and relays them to the extracellular C-type gate through transmembrane helix M4 and pore helix 1. By decoupling Ct from the pore-forming core, we further demonstrate that Ct is the primary heat-sensing element of the channel, whereas, in contrast, the pore domain lacks robust temperature sensitivity. Together, our findings outline a mechanism for signal transduction within K 2P 2.1 (TREK-1) in which there is a clear crosstalk between the C-type gate and intracellular Ct domain. In addition, our findings support the general notion of the existence of modular temperature-sensing domains in temperature-sensitive ion channels. This marked distinction between gating and sensory elements suggests a general design principle that may underlie the function of a variety of temperature-sensitive channels.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Development of High Energy Density Diaminocyclopropenium‐Phenothiazine Hybrid Catholytes for Non‐Aqueous Redox Flow Batteries

Abstract This report describes the design of diaminocyclopropenium‐phenothiazine hybrid catholytes for non‐aqueous redox flow batteries. The molecules are synthesized in a rapid and modular fashion by appending a diaminocyclopropenium (DAC) substituent to the nitrogen of the phenothiazine. Combining a versatile C‐N coupling protocol (which provides access to diverse derivatives) with computation and structure‐property analysis enabled the identification of a catholyte that displays stable two‐electron cycling at potentials of 0.64 and 1.00 V vs. Fc/Fc + as well as high solubility in all oxidation states (≥0.45 M in TBAPF 6 /MeCN). This catholyte was deployed in a high energy density two‐electron RFB, exhibiting >90 % capacity retention over 266 hours of flow cell cycling at >0.5 M electron concentration.

Yan, Yichao↗
DOE OSTI2026

AI-assisted rapid crystal structure generation towards a target local environment

In material design, traditional crystal structure prediction approaches are expensive as they require extensive structural sampling through expensive energy minimization methods. Emerging artificial intelligence (AI) generative models have shown great promise in rapidly generating realistic crystals, but they typically handle only a few tens of atoms per unit cell. To overcome this limitation, we introduce a symmetry-informed approach, the Local Environment Geometry-Oriented Crystal Generator (LEGO-xtal). Our method generates initial structures using AI models trained on an augmented dataset, and then optimizes them using structure descriptors rather than energy-based optimization. We demonstrate its effectiveness by expanding from 25 known low-energy sp2 carbon allotropes to over 1700, all within 0.5 eV/atom of the ground-state energy of graphite. This framework offers a generalizable strategy for the targeted design of materials with modular building blocks, such as metal-organic frameworks and battery materials.

Ridwan, Osman Goni [University of North Carolina a↗