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At least 181 records · Page 10

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DOE OSTI2025

Revisiting a minimally destructive analytic approach for determining electrochemical kinetic parameters: Measuring aluminum corrosion across a wide pH range based on the Butler-Volmer equation

Here, this study revisits the three-point sampling of the simplified Butler-Volmer equation to address the limitations of strong potentiodynamic polarization, which can introduce irreversible damage and uncertainty in corrosion analysis. The method extracts electrochemical kinetic parameters while minimizing polarization effects, evaluates noise sensitivity relative to overpotential, and accounts for errors from signal noise, OCP drift, ohmic resistance, and mass-transfer constraints. Verified against the Tafel extrapolation method for aluminum corrosion across a wide pH range, this low-polarization approach enables accurate evaluations with specific error estimates, offering a robust alternative to linear polarization resistance methods that assume constant Tafel slopes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Tailoring the Properties of Chemically Recyclable Polyethylene‐Like Multiblock Polymers by Modulating the Branch Structure

Abstract Developing plastics that fill the need of polyolefins yet are more easily recyclable is a critical need to address the plastic waste crisis. However, most efforts in this vein have focused on high‐density polyethylene (PE), while many different types of PE exist. To create broadly sustainable PE with modular properties, we present the synthesis, characterization, and demonstration of materials applications for chemically recyclable PE‐like multiblock polymers prepared from distinct hard and soft blocks using ruthenium‐catalyzed dehydrogenative polymerization. By altering the branching pattern within the soft blocks, a series of PE‐like multiblock polymers were synthesized with tunable glass transition temperatures ( T g ) while maintaining consistent high melting temperatures ( T m ). A clear U‐shape trend between T g and mechanical properties was found, showcasing their potential as sustainable materials with tailored properties spanning commercial linear low‐density polyethylene (LLDPE) and low‐density polyethylene (LDPE). These materials offer adjustable adhesive strength to metal and demonstrate chemical recyclability and selective depolymerization in mixed plastic streams, promoting circularity and separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Interference-Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces

We investigate linear resonant absorption by a dense ensemble of molecules confined to a sub-wavelength layer in two geometries: (i) a free-standing film in a homogeneous space and (ii) the same film placed at a controlled distance from a reflecting surface. In both cases, increasing the effective light–matter coupling (via molecular density/oscillator strength) produces a nonmonotonic response: absorption rises to an optimum and then decreases as the film becomes increasingly radiatively bright and reflective. Finite-difference time-domain simulations and analytical transfer-matrix calculations agree quantitatively and yield compact ridge conditions for the optimum. We interpret the trends using a scattering/port picture: the isolated film is a symmetric two-port system (reflection and transmission), which bounds single-sided resonant absorption to ≤50% in the ultrathin limit (reflecting transition saturation), whereas adding a mirror suppresses transmission and converts the structure into an effectively one-port absorber. In the mirror-backed geometry, interference can cancel reflection, and unity absorption is obtained at critical coupling, when radiative leakage is balanced by intrinsic molecular loss. These results clarify fundamental limits and design rules for collective absorption in dense molecular layers near dielectric or metallic boundaries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Anatomy of information scrambling and decoherence in the integrable Sachdev-Ye-Kitaev model

The growth of information scrambling, captured by out-of-time-order correlation functions (OTOCs), is a central indicator of the nature of many-body quantum dynamics. Here, we compute analytically the complete time dependence of the OTOC for an integrable Sachdev-Ye-Kitaev (SYK) model, 𝑁 Majoranas with random two-body interactions of infinite range, coupled to a Markovian bath at finite temperature. In the limit of no coupling to the bath, the time evolution of scrambling experiences different stages. For 𝑡≲√𝑁, after an initial polynomial growth, the OTOC approaches saturation in a power-law fashion with oscillations superimposed. At 𝑡∼√𝑁, the OTOC reverses trend and starts to decrease linearly in time. The reason for this linear decrease is that, despite being a subleading 1/𝑁 effect, the OTOC in this region is governed by the spectral form factor of the antisymmetric couplings of the SYK model. The linear decrease stops at 𝑡∼2⁢𝑁, the Heisenberg time, where saturation occurs. The effect of the environment is an overall exponential decay of the OTOC for times longer than the inverse of the coupling strength to the bath. Here, the oscillations at 𝑡≲√𝑁 indicate lack of thermalization—a desired feature for better performance of quantum information devices.

Open quantum systems & decoherence↗

DOE OSTI2025

New Results on Communication- and Memory-Aware Load Balancing Model and Algorithms

While load balancing in distributed-memory computing has been well-studied, we present an innovative approach to this problem: a unified, reduced-order model that combines three key components to describe “work” in a distributed system: computation, communication, and memory. Our model enables an optimizer to explore complex tradeoffs in task placement, such as augmented parallelism, at the expense of data replication increasing memory usage. We propose a fully distributed, heuristic-based load balancing optimization algorithm, and demonstrate that it quickly finds close-to-optimal solutions. We formalize the complex optimization problem as a mixed-integer linear program, and compare it to our strategy. Finally, we show that when applied to an electromagnetics code, our approach obtains up to 2.3x speedups for the imbalanced execution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Energetic particle physics: Chapter 7 of the special issue: on the path to tokamak burning plasma operation

We review the physics of energetic particles (EPs) in magnetically confined burning fusion plasmas with focus on advances since the last update of the ITER Physics Basis (Fasoli et al 2007 Nucl. Fusion 47 S264). Topics include basic EP physics, EP generation, diagnostics of EPs and instabilities, the interaction of EPs and thermal plasma instabilities, EP-driven instabilities, energetic particle modes (EPMs), and turbulence, linear and nonlinear stability and simulation of EP-driven instabilities and EPMs, 3D effects, scenario optimization strategies based on EP phase-space control, EPs in reduced field scenarios in ITER before DT, and the physics of runaway electrons. We describe the simulation and modeling of EPs in fusion plasmas, including instability drive and damping as well as EP transport, with a range of approaches from first-principles to reduced models, including gyrokinetic simulations, kinetic-MHD models, gyrofluid models, reduced models, and semi-analytical approaches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Third integer resonant extraction transit time simulation studies

In this work, we present the investigation of transit time of particles in the non-linear third-integer resonant extraction process. Transit time is defined as the number of turns a particle takes to get extracted once it is in the unstable region in the phase space, i.e., outside the triangular separatrix in case of third-integer resonance. The study of transit time is important because transit time directly contributes to the beam response time during resonant extraction and thus knowing it apriori would be practically useful in designing of the extraction system. In this work, we shall investigate the analytical derivation of the transit time of particles (to the first order Kobayashi Hamiltonian) in different parts of the phase space distribution and compare against the analytical results. We also compare the simulation result of the transit time of particles (with higher statistics) for the static as well as dynamic extraction conditions cases, particularly in the context of resonant extraction parameters for Mu2e experiment at Fermilab.

Narayanan, Aakaash [Fermilab]↗

DOE OSTI2025

Third Integer Resonant Extraction Transit Time Simulation Studies

Narayanan, Aakaash [Fermilab] (ORCID:0000000157944↗

DOE OSTI2024

The Curious Case of Pu + : Insight on 5f Orbital Activity from Inductively Coupled Plasma Tandem Mass Spectrometry (ICP-MS/MS) Reactions

A comprehensive understanding of when and how 5f orbitals participate in complex chemical bonding is important for a variety of applications. The actinides are unique in that they possess 5f orbitals and can access high oxidation states, which make them attractive for use in catalysis. Fundamental studies of actinide–ligand interactions offer a mechanism to examine the activation of the 5f orbitals so that the selectivity of 5f orbitals can be assessed. A previous study examined the reaction of Pu + + CO 2 and determined that the reaction efficiency is restricted by a barrier, namely, promotion from the Pu + ground-state configuration, 5f 6 7s, to a reactive-state configuration, 5f 5 6d 2 . Here, the present study illustrates the benefit of activation of Pu’s 5f orbitals when studying the reaction of Pu + + NO. In this reaction, PuO + forms in an exothermic, barrierless process. The 5f orbitals can and do participate in forming a linear intermediate, [N-Pu-O] + , and this drives the exothermic reaction. Understanding the conditions under which 5f orbitals are active in chemical bonding is the key to exploiting the actinides’ selective catalytic capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Elastomer Mechanics of Cross-Linked Linear-Ring Polymer Blends

Cross-linking a blend of linear and ring polymers creates a new topology-based dual-network elastomer in which the two components differ significantly in their topology. We use molecular simulations and topological analysis to examine key mechanical properties as functions of ring polymer volume fraction Φ R . For Φ R < Φ R *, where the rings begin to overlap, the network shear modulus G and the maximum stretch ratio λ p are weakly dependent on Φ R . For Φ R > Φ R *, entanglements trapped in the network are diluted as the rings overlap, leading to a significant decrease in G and an increase in λ p with increasing Φ R . Here, the peak tensile stress, σ p , exhibits a maximum around Φ R *, indicating an enhancement of network strength due to the stronger cohesion from the entanglements between linear and ring polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Stoichiometrically-informed symbolic regression for extracting chemical reaction mechanisms from data

A data-driven computational method is introduced to extract chemical reaction mechanisms from time series chemical concentration data. It is realized through the use of dynamic symbolic regression in which a sparse analytical form for a dynamical system is discoverable from the underlying data. We specifically develop the stoichiometrically-informed symbolic regression (SISR) method to address a standing challenge in complex chemical reaction networks: given a time-series dataset of concentrations of several components, what is the mechanism and the associated rate constants? SISR finds the optimal mechanism, kinetic equations and rate constants by combining differential optimization with a genetic optimization approach that searches a symbolic space of possible reaction mechanisms. Use of SISR in several paradigmatic examples spanning linear and nonlinear reaction schemes results in excellent agreement between true and predicted mechanisms, including when the method is applied to noisy data. The advantages of a stoichiometrically-informed approach such as SISR to address reaction discovery is illustrated through comparison with the use of generic state-of-the-art data-driven approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Single-Particle Isotopic Analysis Using the Liquid Sampling-Atmospheric Pressure Glow Discharge Microplasma Coupled to an Orbitrap Mass Spectrometer

Isotope ratio (IR) determinations on individual particles can provide valuable information relative to the sample, including processing and dating, which could be valuable to geological and nuclear material analysis communities. In comparison to “bulk” measurements, in which all particle information is lost and homogenized within a sample, “particle” measurements allow for fingerprinting and can provide unique insights related to the sample’s nano- and micro- compositions. Furthermore, the complex nature of particles, with potential isobaric interferences from either the matrix or other elements within the same particle, poses a significant analytical challenge for conventional mass spectrometry platforms employed for elemental analysis due to their limited mass resolution. Presented here is the first demonstration of an ultrahigh resolution method for single particle (SP) isotopic analysis using the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma ionization source coupled to an Orbitrap mass spectrometer and FTMS Booster X2T acquisition/processing system. For proof of concept, well-characterized CeO 2 microparticles with a nominal diameter of 1.0 μm were analyzed at a mass resolution of ∼330,000. Important instrumental parameters were optimized to enable the detection of single particles. The 142 Ce/ 140 Ce ratio of individual particles and the population average were determined and compared to an SP inductively coupled plasma time-of-flight mass spectrometry (ICP-TOF-MS) analysis. The isotopic accuracy and precision were determined by two methods and found to be in good agreement with the SP-ICP-TOF-MS method, with the linear regression slope method providing a more accurate ratio, showing a ∼1.4% relative difference from the ratio determined from a particle digest. The encouraging performance of the method was further supported by a determined detection limit of 2.9 fg ( 142 Ce). The developed method is anticipated to overcome many of the challenges posed by isobaric interferences encountered in conventional mass spectrometry techniques when analyzing real-world samples for particle isotopic composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Modeling the effects of active wake mixing on wake behavior through large-scale coherent structures

The use of active wake mixing (AWM) to mitigate downstream turbine wakes has created new opportunities for reducing power losses in wind farms. However, many current analytical or semi-empirical wake models do not capture the flow instabilities that are excited through the blade pitch actuation. In this work, we develop a framework, which accounts for the impacts of the large-scale coherent structures and turbulence on the mean flow, for modeling AWM. The framework uses a triple-decomposition approach for the unsteady flow field and models the mean flow and fine-scale turbulence with a parabolized Reynolds-averaged Navier–Stokes (RANS) system. The wave components are modeled using a simplified spatial linear stability formulation that captures the growth and evolution of the coherent structures. Comparisons with high-fidelity large eddy simulations (LESs) of the turbine wakes showed that this framework was able to capture the additional wake mixing and faster wake recovery in the far-wake regions for both the pulse and helix AWM strategies with minimal computational expense. In the near-wake region, some differences are observed in both the RANS velocity profiles and initial growth of the large-scale structures, which may be due to some simplifying assumptions used in the model.

17 WIND ENERGY↗

DOE OSTI2025

Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory

We present an efficient, asymptotically linear-scaling implementation of the canonically O(N 8 ) coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO) approach for computing CCSDT amplitudes. Our method, called DLPNO–CCSDT, uses the converged coupled-cluster amplitudes from a preceding DLPNO–CCSD(T) computation as a starting point for the solution of the CCSDT equations in the local natural orbital basis. To simplify the working equations, we t1-dress our two-electron integrals and Fock matrices, allowing our equations to take on the form of CCDT. With appropriate parameters, our method can recover more than 99.99% of the total canonical CCSDT correlation energy. In addition, we demonstrate that our method consistently yields sub-kJ mol –1 errors in relative energies when compared to canonical CCSDT, and, likewise, when computing the difference between CCSDT and CCSD(T). Finally, to highlight the low scaling of our algorithm, we present timings on linear alkanes (up to 30 carbons and 730 basis functions) and water clusters (up to 131 water molecules and 3144 basis functions).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Catalytic Resonance Theory: The Catalytic Mechanics of Programmable Ratchets

Catalytic reaction networks of multiple elementary steps operating under dynamic conditions via a programmed input oscillation are difficult to interpret and optimize due to reaction system complexity. To understand these dynamic systems, individual elementary catalytic reactions oscillating between catalyst states were evaluated to identify their three fundamental characteristics that define their ability to promote reactions away from equilibrium. First, elementary catalytic reactions exhibit directionality to promote reactions forward or backward from equilibrium as determined by a ratchet directionality metric comprised of the input oscillation duty cycle and the reaction rate constants. Second, catalytic ratchets are defined by the catalyst state of strong or weak binding that permit reactants to proceed through the transition state. Third, elementary catalytic ratchets exhibit a cutoff frequency which defines the transition in applied frequency for which the catalytic ratchet functions to promote chemistry away from equilibrium. All three ratchet characteristics are calculated from chemical reaction parameters including rate constants derived from linear scaling parameters, reaction conditions, and catalyst state. The characteristics of the reaction network’s constituent elementary catalytic reactions provided an interpretation of complex reaction networks and a method of predicting the behavior of dynamic surface chemistry on oscillating catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Predicting Adhesion Energies of Metal Nanoparticles to Support Surfaces, Which Determines Metal Chemical Potential versus Particle Size and Thus Catalyst Performance

Improved catalysts and electrocatalysts composed of transition metal nanoparticles dispersed on high-area supports are essential for energy and environmental technologies. The chemical potential of the metal atoms in these supported nanoparticles is an important descriptor that correlates with both their catalytic activity and deactivation rate. This descriptor (μ M ) is predictably determined by the particle size and the adhesion energy per unit area at the metal/support interface (E adh ). We show here that the adhesion energies for different metals on a given support scale linearly with a simple property of the metal: for oxides, it is proportional to the metal oxophilicity, and for the carbon support, it increases linearly with metal carbophilicity (both divided by the area per metal atom). Furthermore, these relationships allow predicting E adh for other metal/support combinations, thus allowing estimation of μ M versus particle size and thereby better structure-based predictions of catalysts’ performance, which can aid in designing improved catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Early Exploration of a Flexible Framework for Efficient Quantum Linear Solvers in Power Systems

The rapid integration of renewable energy resources presents formidable challenges in managing power grids. While advanced computing and machine learning techniques offer some solutions for accelerating grid modeling and simulation, there remain complex problems that classical computers cannot effectively address. Quantum computing, a promising technology, has the potential to fundamentally transform how we manage power systems, especially in scenarios with a higher proportion of renewable energy sources. One critical aspect is solving linear systems of equations, crucial for power system applications like power flow analysis, for which the Harrow-Hassidim-Lloyd (HHL) algorithm is a well-known quantum solution. However, HHL quantum circuits often exhibit excessive depth, making them impractical for current Noisy-Intermediate-Scale-Quantum (NISQ) devices. In this paper, we introduce a versatile framework, powered by NWQSim, that bridges the gap between power system applications and quantum linear solvers available in Qiskit. This framework empowers researchers to efficiently explore power system applications using quantum linear solvers. Through innovative gate fusion strategies, reduced circuit depth, and GPU acceleration, our simulator significantly enhances resource efficiency. Power flow case studies have demonstrated up to a eight-fold speedup compared to Qiskit Aer, all while maintaining comparable levels of accuracy.

quantum computing, Harrow-Hassidim-Lloyd, high-per↗

DOE OSTI2024

Demonstration of Non-linear Optical Spectroscopy Enhancement utilizing Entangled Photons

Laser-based nonlinear optical spectroscopy approaches have enabled the direct sensing of important chemistry in nearly every fundamental or applied field of science. Yet in many applications, increased detectivity is needed to unravel fundamental mechanisms. One possibility is the use of quantum entanglement to increase detection cross-sections, but it is unproven that enhancement from quantum light extends to practical intensities for chemical sensing. In this report, we investigated the creation and use of entangled photons in nonlinear optical mixing for second harmonic generation and infrared imaging. We observe that the linear scaling of nonlinear mixing from entangled photon sources extends to the mW laser power regime, and enhances direct infrared imaging on Si-based charge coupled device cameras. These results motivate future experimentation on practical uses of entangled photons for nonlinear optical sensing applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗