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At least 163 records · Page 9

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DOE OSTI2025

M&C 2025: Application of Fuel Depletion Chain Simplification to Experiment Analysis in the Advanced Test Reactor

Irradiation experiment analysis can be informed by high-fidelity reactor engineering depletion results, but it comes at a computational cost. Applying depletion chain simplification to the Advanced Test Reactor driver fuel before performing experiment depletions permits their programmatic parameters to be calculated faster, with a small penalty to accuracy. This work contrasts the results of two irradiation experiments with different neutronic characteristics and provides general recommendations.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Supply Chain Security for Battery Energy Storage Systems: Overview for NARUC Critical Infrastructure Meeting

This presentation provides an overview of the CESER Battery Energy Storage Systems supply chain considerations report and related research. It highlights this challenge for the National Association of Regulatory Energy Commissioners and discusses policy and technical solutions for addressing near term risks.

25 - ENERGY STORAGE↗

DOE OSTI2026

The National Laboratory of the Rockies Strengthens U.S. Critical Minerals Supply Chains

The National Laboratory of the Rockies (NLR) is working to overcome bottlenecks and secure the U.S. critical mineral supply chain - delivering lower-cost, lower-risk pathways from unconventional and secondary feedstocks to validated products. NLR achieves this through cross-sector partnerships to advance U.S. critical minerals across the mining, processing, manufacturing, usage, and end-of-life stages.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Grid Communications: Digital Assurance and Supply Chain Challenges and Emerging Regulation Session Two

The TADA Grid Communications Workshops are designed to strengthen cybersecurity and digital assurance across the energy sector by focusing on secure deployment and management of grid communications technologies. These workshops bring together state energy offices, utilities, and technology suppliers to explore the intersection of communications infrastructure, supply chain risks, and emerging regulatory requirements. Participants will apply Cyber-Informed Engineering (CIE) principles to reduce risks in communications systems, engage with INL’s procurement guidance, and explore future tools. Through scenario-based exercises and peer exchange, attendees will develop risk-based security strategies and actionable compliance roadmaps tailored to their grid communications projects. The workshops also help participants navigate evolving regulatory frameworks such as FEOC rules in the OBBB, NERC CIP-013, and NDAA 2024, while identifying compliance gaps in mixed-technology environments. A key outcome is the formation of a practitioner network with ongoing access to INL expertise and resources, fostering long-term resilience in the digital energy ecosystem. This is Session 2 of 3 (Full Version).

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2025

Grid Communications: Cybersecurity and Supply Chain Challenges and Emerging Regulation Session Three

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2025

Grid Communications Supply Chain & Emerging Regulation Challenges Session 1

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2025

Data Centers and Digital Assurance Introduction to Supply Chain and Cybersecurity for Data Centers, Session 1

The first session of the TADA (Technical Assistance for Digital Assurance) Data Centers Cohort Workshop, held on October 30, 2025, introduced foundational concepts of Digital Assurance in the context of data center and grid integration. Sponsored by the U.S. Department of Energy, the workshop brought together utilities, data center operators, developers, and vendors to address cybersecurity and supply chain vulnerabilities. The session emphasized the growing criticality of data centers within the electric grid and the need for secure, real-time, bidirectional communication. Participants explored the principles of Digital Assurance, including cybersecurity, cyber-informed engineering (CIE), and lifecycle security, and applied a threat-vulnerability-consequence framework to identify and mitigate risks at the data center–grid interface. Discussions covered a range of threats such as spoofed dispatch signals and insider threats, architectural vulnerabilities like SCADA interfaces and insecure protocols, and potential consequences including cascading grid failures. The session also raised strategic questions about business value, vendor assurance, and defining cyber boundaries and responsibilities. This foundational workshop set the stage for deeper technical analysis and the development of actionable frameworks in subsequent sessions. Session 1 of 3.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Initiation and Carbene Induced Radical Chain Reactions in CH 2 F 2 Pyrolysis

High temperature dissociations of organic molecules typically involve a competition between radical and molecular processes. In this work, we use a modeling, experiment, theory (MET) framework to characterize the high temperature thermal dissociation of CH 2 F 2 , a flammable hydrofluorocarbon (HFC) that finds widespread use as a refrigerant. Initiation in CH 2 F 2 proceeds via a molecular elimination channel; CH 2 F 2 →CHF+HF. Here we show that the subsequent self-reactions of the singlet carbene, CHF, are fast multichannel processes and a facile source of radicals that initiate rapid chain propagation reactions. These have a marked influence on the decomposition kinetics of CH 2 F 2 . The inclusion of these reactions brings the simulations into better agreement with the present and literature experiments. Additionally, flame simulations indicate that inclusion of the CHF+CHF multichannel reaction leads to a noticeable enhancement in predictions of laminar flame speeds, a key parameter that is used to determine the flammability of a refrigerant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Modelling Thomson Scattering in a Hydrogen Plasma at Stellar Interior Conditions Using the Hypernetted‐Chain Approach

Under the extreme conditions found in small stars, where electron degeneracy and Coulomb coupling are significant, accurate modeling of Thomson scattering is crucial for determining opacity, a primary quantity for stellar energy transport. We use hypernetted-chain calculations, incorporating quantum pseudopotentials and electron-exchange effects to obtain the electron–electron static structure factor to calculate the Thomson scattering transport cross-section for conditions prevailing in the interior of small stars. These results are compared to those from average-atom simulations and analytical calculations. Our findings support laboratory astrophysics experiments aimed at benchmarking opacity models for stellar interiors, particularly for red dwarf stars, and help to bridge theoretical models with observations.

ICF↗

DOE OSTI2024

Polymer Single‐Chain Nanoparticles: Shaping Solid Surfactants

Polymer single-chain nanoparticles (SCNPs) have found a wide range of applications spanning catalysts, sensors and nanomedicine. The generation of structured SCNPs from star-shaped polymers with diverse architectures and functionalities affords a new avenue to expand the emerging research area. The large-scale synthesis of structured SCNPs is described by the electrostatics-mediated intramolecular crosslinking of three types of 3-armed star-shaped polymers (T-P4VP, T-PS-b-P4VP, and T-P4VP-b-PS), whose configuration is tunable from spherical to cage-shaped to dumbbell-shaped and star-shaped. The structured SCNPs are amphiphilic and can be used as solid surfactants to stabilize different types of emulsions.

Li, Shuailong↗

DOE OSTI2024

The Effect of the Prior and the Experimental Design on the Inference of the Precision Matrix in Gaussian Chain Graph Models

Here, we investigate whether (and how) experimental design could aid in the estimation of the precision matrix in a Gaussian chain graph model, especially the interplay between the design, the effect of the experiment and prior knowledge about the effect. Estimation of the precision matrix is a fundamental task to infer biological graphical structures like microbial networks. We compare the marginal posterior precision of the precision matrix under four priors: flat, conjugate Normal-Wishart, Normal-MGIG and a general independent. Under the flat and conjugate priors, the Laplace-approximated posterior precision is not a function of the design matrix rendering useless any efforts to find an optimal experimental design to infer the precision matrix. In contrast, the Normal-MGIG and general independent priors do allow for the search of optimal experimental designs, yet there is a sharp upper bound on the information that can be extracted from a given experiment. We confirm our theoretical findings via a simulation study comparing (i) the KL divergence between prior and posterior and (ii) the Stein’s loss difference of MAPs between random and no experiment. Our findings provide practical advice for domain scientists conducting experiments to better infer the precision matrix as a representation of a biological network.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Effect of Crystallinity on Polymer Chain Compression in Polyethylene Dynamically Loaded with In-Situ X-Ray Diffraction

Abstract Polyethylene (PE) is a polymer widely used in commercial applications, where the properties of PE can be altered based on the molecular conformation. In this study, shock compression experiments with in-situ x-ray diffraction were conducted on two conformations of PE– low density polyethylene (LDPE) and ultra-high molecular weight polyethylene (UHMWPE). Encouragingly, X-ray diffraction patterns were easily observed in LDPE, which is only 25% crystalline. In agreement with a previous study on HDPE, LDPE exhibited a phase transition at 7.7 GPa. Lower pressure experiments on UHMWPE and LDPE exhibited polymer chain compression, but no occurrence of a phase transition.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Extraction of high-purity medium-chain-length polyhydroxyalkanoates via combined mechanical treatment and mild oxidation

Polyhydroxyalkanoates (PHAs) are a class of polyester polymers of microbial origin and considered biodegradable alternatives to conventional plastics. To make PHAs cost-competitive with synthetic plastics, their production cost, including extraction cost, should be significantly reduced. Herein, this study aimed to develop an effective extraction method based on combined mechanical disruption and chemical treatment for the recovery of high-purity medium-chain-length PHAs (mcl-PHAs) at a lower cost. mcl-PHAs-accumulating Pseudomonas strains were used for PHA extraction via high-pressure homogenization (HPH) coupled with surfactant treatment and mild alkaline hydrogen peroxide oxidation. The mechanical-chemical method was found to have strong synergy for PHA extraction while minimizing PHA depolymerization. The optimized condition resulted in nearly 90 % mcl-PHA recovery with high purity (>91 %). The extracted high-purity PHAs exhibited thermal and mechanical properties suitable for downstream applications entailing flexible and elastomeric materials.

42 ENGINEERING↗

DOE OSTI2025

Particle Markov Chain Monte Carlo Approach to Inference in Transient Surface Kinetics

Here, in this work, we develop a novel Bayesian approach to study the adsorption and desorption of CO onto a Pd(111) surface, a process of great importance in natural sciences. The motivation for this work comes from the recent availability of time-resolved infrared spectroscopy data and the need for model interpretability and uncertainty quantification in chemical processes. The objective is to learn the relevant parameters that characterize the process: coverage with time, rate constants, activation energies, and pre-exponential factors. Our approach consists of three main schemes: (i) a problem design and probabilistic model for the whole system, (ii) a particle Markov chain Monte Carlo sampler to learn the hidden coverages and rate constant parameters, and (iii) two Bayesian formulations to infer the activation energies and pre-exponential factors. The flexibility of the Bayesian framework allows for uncertainty quantification where possible and integration of mathematical constraints in the model to reflect the system physically. We found that our results for the activation energies and pre-exponential factor are in agreement with those reported in the experimental literature, independently, and we provide discussions on the advantages and disadvantages as well as applicability to other systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Toward Efficient Entropic Recycling by Mastering Ring–Chain Kinetics

Traditional chemical recycling approaches for condensation polymers suffer compounding energy losses and CO 2 emissions across multiple polymerization and depolymerization cycles. Entropic recycling can address these energy losses by entrapping free energy within the deconstruction products. Entropic recycling involves depolymerization to macrocyclic monomers, but such processes have not been feasible due to the high dilutions typically required to generate macrocyclic compounds. Here, we leverage selective catalysis to allow entropic recycling at concentrations 20–2000× higher than typical for macrocyclization reactions. We find that Ru-based olefin metathesis catalysts containing bulky iodine ligands significantly bias the ring–chain kinetic product distribution during ring-closing metathesis (RCM) toward the formation of oligomeric cycloalkenes. Further improvements in reaction concentration and macrocycle yield are obtained by using high catalyst loadings and by predisposing the alkene substrates to undergo favorable macrocyclization. These RCM optimizations translate effectively to cyclodepolymerization (CDP) of an olefin-containing polymer, with RCM and CDP affording similar macrocycle product distributions under identical reaction conditions. Macrocycle polymerization by entropy-driven ring-opening metathesis provides much higher molecular weight polymers than condensation polymerization of linear analogues, reducing the time to achieve high molecular weight from hours to minutes and enabling polymerization at room temperature. Finally, our findings re-emphasize the importance of energy consumption during a polymer’s lifecycle and provide a framework for the design of efficient entropic recycling systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Oligoether-Functionalized PEDOT: Combining an EDOT Backbone with Polar Side Chains for Solution Processability and High Electrical Conductivity

Conjugated polymers functionalized with oligoether (OE)-based side chains are a key class of materials for various organic electronic applications, including transparent electrodes, thermoelectrics, electrochromic displays, and electrochemical transistors. Herein, we report a highly soluble OE-functionalized poly(3,4-ethylenedioxythiophene) (PEDOT) homopolymer, prepared by direct (hetero)arylation polymerization, which allows solution processing to yield films with comparable redox properties to oxidatively polymerized PEDOT. This polymer, PEDOT(OE3), when optimally oxidatively doped, reaches among the highest electrical conductivities of any OE-functionalized polymer and is comparable to more synthetically complex OE-functionalized polymers. X-ray scattering and spectroscopy were utilized to rationalize the transport properties resulting from varying the doping level. Comparison of PEDOT(OE3) to a series of OE-functionalized dioxythiophenes with varying amounts of 3,4-ethylenedioxythiophene units allows for a deeper understanding of structure–property relationships through charge-transport models. Ultimately, PEDOT(OE3) is shown to be a material with exceptional charge-transport properties and is promising for various applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Not Cutting Corners: Bioderived Triggers Driving Oxidative Main Chain Scission of Poly(ethylene terephthalate)

About 20–34 billion poly(ethylene terephthalate) (PET) bottles from the beverage industry leak into aquatic ecosystems annually, necessitating the development of urgent strategies to treat waterborne plastic pollution. Inspired by the scalability of water disinfection infrastructure and protocols, we present a dual depolymerization approach relying on oxidation, followed by hydrolysis. Incorporating bioderived monounsaturated C18 diacid (C18:1-DA) counits at low dosages (2–5%) in the PET backbone overcomes the diffusional limitations of depolymerizing PET in the solid state by suppressing the glass transition temperature of the copolymer by 20 °C. Cryomilled C18:1-PET powder suspended in an oxidant-loaded alkaline slurry underwent bulk depolymerization to oligomers at 80–100 °C via oxidative scissions at the internally located unsaturations. In contrast, conventional PET undergoes only minor end-chain scission under mild alkaline conditions. These oligomers are suitable for low-energy repolymerization or facile solvolysis to monomers. A permanganate-periodate oxidant couple demonstrated successful oxidation through the bulk of the polymer, which subsequently was hydrolyzed to monomers. Furthermore, this model system serves as a proxy for ozonolysis, followed by mild hydrolysis to reduce the energetics of alkaline hydrolysis. This integrated oxidation–hydrolysis strategy paves the way for the industrial adoption of cleaner, advanced oxidation processes, such as ozonolysis for plastic pretreatment, further enabling commercialized chemical recycling of unsaturation-containing polyesters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Chain-End Controlled Depolymerization Selectivity in α,α-Disubstituted Propionate PHAs with Dual Closed-Loop Recycling and Record-High Melting Temperature

In this article, within the large poly(3-hydroxyalkanoate) (PHA) family, C3 propionates are much less studied than C4 butyrates, with the exception of α,α-disubstituted propionate PHAs, particularly poly(3-hydroxy-2,2-dimethylpropionate), P3H(Me) 2 P, due to its high melting temperature (T m ~ 230 °C) and crystallinity (~76%). However, inefficient synthetic routes to its monomer 2,2-dimethylpropiolactone [(Me) 2 PL] and extreme brittleness of P3H(Me) 2 P largely hinder its broad applications. Here, we introduce simple, efficient step-growth polycondensation (SGP) of a hydroxyacid or methyl ester to afford P3H(Me) 2 P with low to medium molar mass, which is then utilized to produce lactones through base-catalyzed depolymerization. The ring-opening polymerization (ROP) of the 4-membered lactone leads to high-molar-mass P3H(Me) 2 P, which can be depolymerized by hydrolysis to the hydroxyacid in 99% yield or methanolysis to the hydroxyester in 91% yield, achieving closed-loop recycling via both SGP and ROP routes. Intriguingly, the chain end of the SGP-P3H(Me) 2 P determines the depolymerization selectivity toward 4- or 12-membered lactone formation, while both can be repolymerized back to P3H(Me) 2 P. Through the formation of copolymers P3H(Me/R) 2 P (R = Et, n Pr), PHAs with high tensile strength and ductility, coupled with high barriers to water vapor and oxygen, have been created. Notably, the PHA structure–property study led to P3H( n Pr) 2 P with a record-high T m of 266 °C within the PHA family.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗