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506 records · Page 16

From Bricks to Clicks: Mapping the White Space in Building Innovation

It is a critical national imperative to transform the buildings sector, yet innovation is impeded by deployment failures that leave promising technologies stranded. Conventional market reports and techno-economic analysis provide an insufficient understanding of markets and resource allocation for emerging building technologies. They omit crucial commercialization factors such as ecosystem maturity and adoption friction, where the coordinated participation of a network of suppliers, contractors, financiers, regulators, and integrators is required to scale solutions. This study addresses these gaps by introducing an evaluation framework grounded in front-line data from six years of the DOE's IMPEL incubator, comprising experience from 300 building-sector innovators and the adjacent, complex ecosystem. Our methodology synthesizes top-down market analysis with bottom-up, practitioner-level data across five megatrends: (M1) Affordable materials and industrialized construction; (M2) Healthy and efficient mechanical systems; (M3) Intelligent building operations; (M4) Buildings as grid assets; and (M5) High-density power and cooling for data centers and therein identify twelve "white space" technology opportunities. Next, we develop a multi-criteria scoring rubric to rank these opportunities based on parameters, i.e., Affordability, Quality of Life, Reliability, and Security, yielding composite ‘Demand’ and ‘Maturity’ indices. Our results indicate that the most significant white spaces may not be incremental products but a new class of ‘Ecosystem Enablers’, such as logistics platforms, orchestration layers, and automated compliance software that solve structural deployment gaps. This paper summarizes this transparent, evidence-based, practitioner-informed evaluation framework for policymakers and investors to re-evaluate policy and resource allocation and unlock scalable market transformation.

Singh, Reshma

Carbon source–driven metabolic and regulatory remodeling defines phenomic states in Lipomyces starkeyi

Lipomyces is a genus of oleaginous yeasts with potential for contributing to reliable biomanufacturing supply chains. However, progress in advanced strain designs and engineering efforts are still constrained by a lack of understanding of the underlying molecular drivers of Lipomyces phenotypes. To address this gap, we collected a suite of multi-omic data to dissect how carbon source availability reshapes the metabolic network, lipid allocation, and regulatory architecture of Lipomyces starkeyi. We observed that glucose promotes biosynthetic and proliferative processes supported by abundant energy and carbon intermediates, xylose enhances redox-balancing mechanisms centered on the pentose phosphate pathway, and glycerol activates respiratory metabolism, ß-oxidation, and the glyoxylate cycle. Lipid species distributions remained consistent in both nitrogen replete and depleted conditions across the carbon sources, indicating robust production mechanisms. Regulatory protein identification and network analysis revealed glycerol-driven respiratory growth favors regulatory programs integrating stress tolerance, redox balance, and lipid-associated metabolism, whereas xylose growth activates compensatory transcriptional responses aimed at maintaining mitochondrial function. Nitrogen limitation modulates the strength of these responses but does not fundamentally alter their direction, reinforcing carbon source as the dominant driver of regulatory architecture. Taken together, this data enhances the understanding of Lipomyces molecular rearrangements and provides a foundation for further development of predictive phenotypic tools in this genus.

Biotechnology

Frontier Job-Centric Telemetry Dataset

Comprehensive analysis of high-performance computing (HPC) systems requires linking workload execution to system behavior. This kind of analysis is vital for diagnosing performance issues, managing capacity, detecting anomalous workloads, and understanding how applications interact with system hardware. This job-centric telemetry dataset unifies scheduler job records with node-level measurements, enabling direct association between workloads and their corresponding power, thermal, and performance characteristics. It contains sanitized, scheduler related metadata for 152,400 individual jobs that ran on the Frontier supercomputer and ended on selected days throughout 2024 and 2025, a subpopulation of ~6.8% of the total number of allocated jobs with non-zero run time on the system over that same period. Each is linked with files that contain telemetry time series records of the power utilization and temperature behavior of its allocated nodes and their processors during the run time of the job. Where available, a portion of the job files also contain network performance time series. Jobs are sampled from select days that reflect normal levels of user activity and possess job size distributions with large numbers of leadership class jobs (>20% of Frontier nodes). Jobs in this dataset attempt to best represent successful user workflows.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

A Full-Induction Magnetohydrodynamics Solver for Liquid Metal Fusion Blankets in Vertex-CFD

Multiphysics modeling of liquid metal fusion blankets, which produce tritium and convert energy of neutrons created via fusion reactions into heat, is crucial for predicting performance, ensuring structural integrity, and optimizing energy production. While traditional blanket modeling of liquid metal flows during normal steady operating conditions commonly employs the inductionless approximation of the magnetohydrodynamics (MHD) equations, transient scenarios, when the plasma-confining magnetic field varies on millisecond time scales, require a full-induction MHD approach that dynamically evolves the magnetic field via the time-dependent induction equation. This paper presents the formulation, implementation, and initial verification of a full-induction MHD solver integrated within the open-source Vertex-CFD framework, which aims to achieve tight multiphysics coupling, a flexible software design enabling easy extension and addition of physics models, and performance portability across computing platforms. The solver utilizes finite element spatial discretization, implicit Runge–Kutta time integration, and an inexact Newton method to solve the resulting discrete nonlinear system, leveraging Trilinos packages for efficient computation. Verification against selected benchmark problems demonstrates accuracy and robustness of the solver. Furthermore, when the solver is applied to an idealized blanket model in 2.5D and full 3D, results obtained with Vertex-CFD are in good agreement with recently published quasi-2D simulations. These findings establish a computational foundation for future simulations of transient MHD phenomena in liquid metal blankets with Vertex-CFD, and open avenues for future extensions and performance optimizations.

Endeve, Eirik [ORNL] (ORCID:0000000312519507)

WRF-Comfort: simulating microscale variability in outdoor heat stress at the city scale with a mesoscale model

Abstract. Urban overheating and its ongoing exacerbation due to global warming and urban development lead to increased exposure to urban heat and increased thermal discomfort and heat stress. To quantify thermal stress, specific indices have been proposed that depend on air temperature, mean radiant temperature (MRT), wind speed, and relative humidity. While temperature and humidity vary on scales of hundreds of meters, MRT and wind speed are strongly affected by individual buildings and trees and vary on the meter scale. Therefore, most numerical thermal comfort studies apply microscale models to limited spatial domains (commonly representing urban neighborhoods with building blocks) with resolutions on the order of 1 m and a few hours of simulation. This prevents the analysis of the impact of city-scale adaptation and/or mitigation strategies on thermal stress and comfort. To solve this problem, we develop a methodology to estimate thermal stress indicators and their subgrid variability in mesoscale models – here applied to the multilayer urban canopy parameterization BEP-BEM within the Weather Research and Forecasting (WRF) model. The new scheme (consisting of three main steps) can readily assess intra-neighborhood-scale heat stress distributions across whole cities and for timescales of minutes to years. The first key component of the approach is the estimation of MRT in several locations within streets for different street orientations. Second, mean wind speed and its subgrid variability are downscaled as a function of the local urban morphology based on relations derived from a set of microscale LES and RANS simulations across a wide range of realistic and idealized urban morphologies. Lastly, we compute the distributions of two thermal stress indices for each grid square, combining all the subgrid values of MRT, wind speed, air temperature, and absolute humidity. From these distributions, we quantify the high and low tails of the heat stress distribution in each grid square across the city, representing the thermal diversity experienced in street canyons. In this contribution, we present the core methodology as well as simulation results for Madrid (Spain), which illustrate strong differences between heat stress indices and common heat metrics like air or surface temperature both across the city and over the diurnal cycle.

Geology

Graphitization of banana peel – synergistic effect of Ca and other elements of the biomass on carbon structure transformation

Recently, growing interest has been observed in using calcium as an effective catalyst for graphitizing disordered carbon materials derived from biomass and bioprecursors, such as cellulose and lignin, at relatively low tem peratures (<2000 °C). Herein, it is demonstrated that in the presence of elements such as calcium, silicon, sulfur, and potassium, which are abundant in banana peel composed of cellulose and lignin base, graphitization occurs much more effectively. The addition of external calcium source, in the form of calcium carbonate, to the banana peel-derived carbon and heat-treatment of the mixture under protective atmosphere up to 1750 °C results in a significant increase in the degree of the graphitization order and local formation of graphite crystals, whereas the same preparation and heat-treatment procedure applied to carbon material derived from pristine cellulose does not lead to such effective graphitization. It is indicated that the graphitization of banana peel carbon occurs due to the synergistic effect of the external Ca-based catalyst and the internal elements present in the raw biomass, supporting the transformation of the disordered graphene-like layers into graphitic structures. These findings are important for the future production of green graphite from biomass

09 BIOMASS FUELS

Nanostructuring and Underscreening of Bisalt Electrolytes with Dual-Anion Effects: Insights from Small-Angle Scattering Prepeak Analysis

Using small-angle neutron scattering, we studied the nanostructure of a prototypical D(H)-bonded network electrolyte, alkaline sodium aluminate bisalt, at concentrations up to solute volume fraction of ~0.5. Analysis of the structure factor prepeak at 0.1 < Q < 1.0 Å-1 showed that its evolution is associated with nanoscopic species distribution in water-anion network., with differences in characteristic distance d between OD- and Al(OD)4- anions related to their distinct sizes and interactions. When the solute volume fraction approached 0.5, a common/maximum value of ~4.5 Å was found for the correlation length ? that characterizes the electrostatic force in concentrated electrolyte solution before precipitation occurred. This implies that the solutions’ morphology and behavior at high concentrations may be governed by geometric factors, rather than the chemistry of the specific anion. Furthermore, the scaling of ? with concentration yielded an exponent of 1.25(1), suggesting that ? is limited to a few Å. By combining the current observations of structural heterogeneity at the nanoscale, with dynamic heterogeneity at the microscopic scale from our previous quasi-elastic neutron scattering study, we have established a structural origin of local “caging” and restricted structural relaxation processes. These local solvent-solute interactions not only control dynamics heterogeneity in concentrated electrolytes but also are responsible for crystallization processes in industrial setting, such as aluminum production and radioactive waste treatment.

Wang, Hsiu-Wen

X-ray linear dichroic tomography of crystallographic and topological defects

Abstract The functionality of materials is determined by their composition 1–4 and microstructure, that is, the distribution and orientation of crystalline grains, grain boundaries and the defects within them 5,6 . Until now, characterization techniques that map the distribution of grains, their orientation and the presence of defects have been limited to surface investigations, to spatial resolutions of a few hundred nanometres or to systems of thickness around 100 nm, thus requiring destructive sample preparation for measurements and preventing the study of system-representative volumes or the investigation of materials under operational conditions 7–15 . Here we present X-ray linear dichroic orientation tomography (XL-DOT), a quantitative, non-invasive technique that allows for an intragranular and intergranular characterization of extended polycrystalline and non-crystalline 16 materials in three dimensions. We present the detailed characterization of a polycrystalline sample of vanadium pentoxide (V 2 O 5 ), a key catalyst in the production of sulfuric acid 17 . We determine the nanoscale composition, microstructure and crystal orientation throughout the polycrystalline sample with 73 nm spatial resolution. We identify and characterize grains, as well as twist, tilt and twin grain boundaries. We further observe the creation and annihilation of topological defects promoted by the presence of volume crystallographic defects. The non-destructive and spectroscopic nature of our method opens the door to operando combined chemical and microstructural investigations 11,18 of functional materials, including energy, mechanical and quantum materials.

Science & Technology - Other Topics

Effect of Oxidizing Impurities on the Corrosion Behavior of Structural Alloys Exposed to MgCl 2 Molten Salt Vapor

The corrosion behavior of structural alloys SS304 and IN617 when exposed to vapors of MgCl 2 molten salt at 764 °C for 100 h in an argon atmosphere was investigated as a function of the level of oxidizing impurities (e.g., NaOH) present in the salt. Increasing the concentration of oxidizing impurities in the salt caused an increase in corrosion in both structural alloys, as measured by Cr depletion layers. A poorly adhered oxide scale layer containing Mg, Al, and Cr was observed on the surface of the metals, and local attack was observed as well. The Ni-based IN617 showed lower Cr depletion and less scale formation than the Fe-based SS304. These results demonstrate that oxidizing impurities in the molten salt will impact the vapor phase corrosion for structural members exposed to the molten salt headspace. This finding is highly relevant for understanding the effects of the vapor phase in molten salt applications, including molten salt thermal energy storage, molten salt nuclear reactors, and molten salt electrochemistry.

25 ENERGY STORAGE

2,5‐Dimercapto‐1,3,4‐Thiadiazole (DMCT)‐Based Polymers for Rechargeable Metal–Sulfur Batteries

Organosulfur materials are a sustainable alternative to the present-day layered oxide cathodes in lithium-based batteries. One such organosulfur material that was intensely explored from the 1990s to early 2010s is 2,5-dimercapto-1,3,4-thiadiazole (DMCT). However, research interest declined as the electrode reactions with DMCT were assumed to be too sluggish to be practical. Armed with the advances in metal–sulfur batteries, we revisit DMCT-based materials in the form of poly[tetrathio-2,5-(1,3,4-thiadiazole)], referred to as pDMCT-S. With an appropriate choice of electrode design and electrolyte, pDMCT-S cathode paired with a Li-metal anode shows a capacity of 715 mA h g −1 and a Coulombic efficiency of 97.7% at a C/10 rate, thus quelling the concerns of sluggish reactions. Surprisingly, pDMCT-S shows significantly improved long-term cyclability compared to a sulfur cathode. Investigations into the origin of the stability reveals that the discharge product Li-DMCT in its mesomeric form can strongly bind to polysulfides, preventing their dissolution into the electrolyte and shuttling. This unique mechanism solves a critical problem faced by sulfur cathodes. Encouragingly, this mechanism results in a stable performance of pDMCT-S with Na-metal cells as well. In conclusion, this study opens the potential for exploring other organic materials that have inherent polysulfide sequestering capabilities, enabling long-life metal–sulfur batteries.

2,5-dimercapto-1,3,4-thiadiazole

Intrinsically Conductive {pi}‑d Conjugated Layers with Co–N4 Active Sites for Efficient Nitrate Electrocatalysis and Zinc-Nitrate Batteries

Electrochemical synthesis of ammonia from nitrate has been extensively investigated as a potential alternative to the energy-intensive Haber-Bosch process. This approach not only operates under ambient conditions but also simultaneously removes nitrate contaminants while producing ammonia as a value-added product. However, the ongoing quest lies in designing an efficient electrocatalyst that achieves a high ammonia yield rate, high selectivity, and long-term stability. Herein, we report the outstanding performance of a Co–N4 coordinated π-d layered Co3(HITP)2 (HITP = 2,3,6,7,10,11-hexaiminotriphenylene) in nitrate electrocatalysis. The unique combination of abundant Co–N4 active sites and superior electrical conductivity enables significant electrocatalytic activity, delivering a maximum ammonia yield rate of 56.8 mg cm–2 h–1 at −0.8 V vs RHE and a Faradaic efficiency of ∼91% at −0.4 V vs RHE. Mechanistic analysis reveals that alkaline conditions accelerate water dissociation to generate adsorbed hydrogen intermediates (H*), which are utilized by Co–N4 sites to drive the stepwise hydrogenation of nitrate to ammonia while suppressing competing hydrogen evolution reaction (HER) pathways. Furthermore, integration of this catalyst into a zinc-nitrate battery resulted in a maximum power density of 5.3 mW cm–2 and an open-circuit potential of ∼1.45 V. These results highlight the potential of π-d conjugated Co–N4 materials as an efficient catalyst for both environmental remediation and energy conversion.

Namvar, shahrirar

Scaling Demand Flexibility: Building on 30 Years of Energy Efficiency Success

With electricity consumption across the United States (US) and Canada anticipated to grow, energy efficiency program administrators have a key role to play in helping to ensure energy affordability and reliability in support of the broader economic systems utilities and grid support. Connected, demand side load balancing solutions, such as load shifting heating, ventilation and air conditioning (HVAC) systems and managed charging for electric vehicles (EVs), can dynamically manage energy, allowing for more volumetric electricity consumption without incurring the expense of upgraded transmission and distribution capabilities. When combined, or aggregated, many small loads can be managed to have meaningful impact on energy demand on the grid. Utilities and their partners have an opportunity to leverage decades of experience and the infrastructure needed to assess, design, implement, and measure programs to scale up the adoption of equipment with built-in load flexibility capabilities. Current efforts among a wide variety of electricity system service providers, utilities, standards agencies, regulators, national labs and private industry stakeholders aim to identify common standards, metrics, and methodologies for valuing grid services offered by demand side equipment. By combining those efforts with decades of proven energy efficiency resources, utilities are poised to effectuate a scaling up of equipment with energy management capabilities installed in homes and businesses across the US and Canada. This paper will provide an overview of how utilities are approaching this era of load growth and new peak demands across the United States and Canada. It will highlight the specific strategies that program administrators are employing to advance market transformation for grid-enabled products and devices that have the greatest potential to reduce energy use and increase load flexibility.

Grant, Peter

Mitigation of polysulfide shuttle effect in Li-S batteries through catalytic disproportionation reaction

Polysulfides are poorly retained within porous cathodes and readily diffuse into the electrolyte over time, leading to the well-known shuttle effect that undermines the reversibility of Li-S batteries. Here, in this study, we demonstrate that catalytic disproportionation of polysulfides provides an effective pathway to suppress this process by rapidly converting dissolved species into solid sulfur and sulfides, thereby preventing their migration into the electrolyte. Fundamentally, the sluggish kinetics of sulfur redox reactions are responsible for the accumulation and redistribution of soluble polysulfides in the bulk electrolyte. By accelerating these kinetics, catalyzed disproportionation not only confines sulfur within the conductive cathode matrix but also promotes the homogeneous precipitation of Li₂S₂/Li₂S, which enhances electrochemical reversibility and cycling stability. Using nitrogen-doped carbon (NC800) as a model catalyst, we reveal its ability to drive a pseudo-16-electron reduction pathway, leading to a single dominant Li₂S product and uniform deposition within the porous framework. In contrast, a non-catalytic carbon (KB) yields multiple polysulfide intermediates and heterogeneous deposition. The mechanistic insights provided here highlight the pivotal role of catalytic disproportionation in reshaping sulfur redox pathways and offer a rational strategy for mitigating polysulfide shuttling in practical Li-S pouch cells.

25 ENERGY STORAGE

A multi-region approach for the analysis of porous materials and gas-solid reactions using USAXS-SAXS-WAXS: application to CaO carbonation

The reaction rate of gas-solid non-catalytic reactions is typically investigated using reactant conversion data over time and ex-situ measurements of the porous solid reactant textural properties; these data enable the experimental estimation of the initial intrinsic reaction rate, whereas the evolution of the textural properties and the reaction rate over time are evaluated theoretically using reaction models. In this work, a different methodology is presented, based on: a) in-situ time-resolved USAXS-SAXS-WAXS measurements of the solid sample, and b) a multi-region modeling approach; this methodology allows for the estimation of the textural properties and the intrinsic reaction rate at any time during the reaction. Referring to a reaction in which a solid product is obtained from a solid reactant and a gaseous reactant, the porous particle is described as consisting of several distinct regions with different microstructural properties, and both a gas-solid reaction model and a SAXS model are derived and applied to the carbonation of porous CaO. The proposed reaction model highlights the role of the inaccessible reactant and accurately predicts the solid reactant conversion versus time profile. The SAXS model accurately predicts the measured linear trends of the Porod invariant and of the pre-factor of the power law scattering profile versus CaO mass fraction; in the absence of chemical reactions, the proposed equations extend classical SAXS theory to porous materials containing macropores and nonporous solid phases in addition to standard nanoscale inhomogeneous regions.

CO2 solid sorbents

Modeling Occupant Core Temperatures Across the Boston Building Stock to Advance Public Health

In recent history, extreme heat has been the cause of most deaths from a natural disaster. Exposure to extreme heat can aggravate preexisting conditions, increase hospitalization, and even cause death. Thus, modeling the thermal resilience of households across the United States will allow for a quantitative assessment of the health and safety risks posed by extreme heat. For the first time, we simulate occupant comfort in representative households across Boston by combining the granular results of the ResStock(TM) model with a two-node heat strain model. This model calculates occupants' core body temperature in each simulated household over a year. We compare the simulated core temperatures to two public health metrics: hyperthermia and heat stroke. Our results show for households in Boston that do not have or use aid conditioning, thousands potentially experience many dangerous heat events each summer and these events can last for more than a day at a time. These heat events peak during the late afternoon and evening, just as residents are coming home, cooking meals, and trying to go to sleep. We have found that multi-family buildings, renters, and low-income homes in more airtight and insulated homes are the most at risk for these events. These results demonstrate the scale and urgency of exposure to extreme heat.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

Activation dynamics of a water-soluble human mu-opioid receptor

The mu-opioid receptor (MOR), a class A G protein-coupled receptor mediates opioid analgesia and remains a central target for pain therapeutics. While crystal structures of MOR exist, they provide limited insight into the receptor’s dynamic conformational landscape underlying function. Here, we engineered a thermostable water-soluble MOR variant (wsMOR) that retains native-like ligand-binding and activation dynamics. This variant enables high-yield production and detailed solution-phase structural studies that are challenging with membrane-embedded MOR, providing a valuable tool for studying receptor activation and aqueous-phase drug screening. Using a combined computational and experimental approach, we performed long-timescale all-atom molecular dynamics simulations together with neutron scattering and single-molecule FRET, revealing a structurally stable receptor with a diverse ensemble of conformations at different temporal resolutions. In the ligand-free state, wsMOR displayed high conformational flexibility, which decreased upon agonist binding, particularly in transmembrane helix 6, a hallmark of G protein-coupled receptor activation. Positive allosteric modulation and G protein binding further stabilized active-like states. These findings highlight wsMOR’s conformational plasticity across picosecond to millisecond timescales and provide a foundation for structure-guided development of next-generation opioid ligands with improved efficacy and safety.

E, Agyemang [University of Tennessee Knoxville]

Robustness of inertial fusion energy relevant implosions to low-mode asymmetries

Inertial confinement fusion implosions for power production need to be robust. Degradation sources need to be understood and considered for an economic power plant. In this work, the impact of low-mode asymmetries on yield is studied using 2D radiation hydrodynamics simulations for inertial fusion energy relevant implosions. First, a high-gain indirectly driven capsule design is developed. This design is subsequently degraded with low-mode drive asymmetries. The results show that yield is constant with increasing amounts of asymmetry until a cliff is reached where the yield quickly drops below ignition. Robustness arises because the degraded hotspot still has enough time to get to ignition before capsule decompression. This robustness occurs even though the asymmetry couples less energy to the hotspot and causes decompression to occur sooner. The robustness is linked to the generalized Lawson parameter, χ⁠. The value of χ steadily decreases with increasing asymmetry. Once χ is close to one, the hotspot is no longer able to ignite before the capsule decompresses. A simple piston model is used to predict where the robustness cliff is for any design. The trade-off between yield and robustness is also demonstrated.

Physics - Plasma physics

Interaction of Soil pH and Mineralogy Controls Soil Organic Matter Persistence through Changes in the Composition and Amount of Microbial Necromass

Microbial necromass–mineral associations are key to long-term soil organic matter (SOM) persistence. However, how soil pH and mineralogy interact to regulate SOM stability remains poorly understood. Here, we used artificial soils to test how three clay minerals (bentonite, kaolinite, and goethite), adjusted to four pH levels (5–8), affect microbial activity (respiration), microbial physiology (carbon use efficiency, CUE), microbial-derived residue material (necromass), and the formation and stability of mineral-associated organic matter (MAOM). Artificial soils were inoculated with a rhizosphere-derived microbial community cultured under the same pH conditions and on two representative simulated exudate types (organic acids and carbohydrates) and incubated for 6 weeks. In two complementary experiments, we added necromass from known microbial taxa to the same minerals across pH levels to isolate the role of necromass chemistry and loading. We found that soil pH shaped MAOM chemistry by altering microbial activity and necromass composition. In interaction with mineral type, pH also controlled MAOM thermal stability. Higher necromass loading weakened mineral-organic bonding, reducing MAOM stability, consistent with zonal mineral–organic interaction models. Our results demonstrate that microbial activity, rather than carbon use efficiency, better predicts MAOM formation and that pH-dependent necromass composition and loading govern MAOM persistence. These findings advance mechanistic understanding of SOM stabilization and have implications for predicting soil carbon dynamics under shifting environmental conditions.

carbon use efficiency