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DOE OSTI2024

Performance analysis of superconductor-constriction-superconductor transmon qubits

Here, this work presents a computational analysis of a superconducting transmon qubit design, in which the superconductor-insulator-superconductor (SIS) Josephson junction is replaced by a coplanar, superconductor-constriction-superconductor (ScS) nanobridge junction. Within the scope of Ginzburg-Landau theory, we find that the nanobridge ScS transmon has an improved charge dispersion compared to the SIS transmon, with a tradeoff of smaller anharmonicity. These calculations provide a framework for estimating the superconductor material properties and junction dimensions compatible with gigahertz frequency ScS transmon operation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Efficient Phasor-Based Dynamic Volt/VAr and Volt/Watt Analysis of Large Distribution Grid with High Penetration of Smart Inverters

As the penetration of power-electronics based smart inverters (SIs) is increasing in distribution grids, it adds computational challenges in solving dynamic models of large-scale distribution feeders. Voltage and reactive power (Volt/VAr), and voltage and active power (Volt/Watt) dynamics have been analyzed at slower time scales akin to the control of legacy grid devices. However, smart inverters, being power-electronics based devices, can provide dynamic active/reactive power support at a faster time scale, which necessitates Volt/VAr and Volt/Watt dynamics to be analyzed at a faster time scale. The existing dynamic models are overly detailed and computationally intractable for distribution feeders with a large number of inverters. In this context, this proposed work aims towards developing a computationally tractable, scalable, and accurate phasor-based model for dynamic Volt/VAr and Volt/Watt analyses of large distribution systems with high penetration of smart inverters. Case studies demonstrate that the proposed phasor-based model sufficiently captures the Volt/VAr and Volt/Watt dynamics, and is computationally faster by one order of magnitude compared to the average model and by two orders of magnitude compared to the detailed switching model. Case studies also demonstrate the efficacy and scalability of the proposed model in analyzing Volt/VAr and Volt/Watt dynamics of large-scale power networks with hundreds of SIs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Effect of pattern transfer process on roughness of block copolymer patterns from directed self-assembly

Block copolymer-directed self-assembly (DSA) remains promising for improving pattern quality and reducing the stochastic variations that challenge high numerical aperture extreme ultraviolet lithography. Equally critical is refining pattern transfer methods for accurately transferring the rectified DSA features to the underlying substrate. We compare two atomic layer deposition (ALD)-based techniques: sequential infiltration synthesis (SIS) and dry liftoff, applied to polystyrene-block-poly(methyl methacrylate) (PS-b-PMMA) DSA patterns. Both methods utilize aluminum oxide hard masks, with one synthesized through infiltration into the PMMA domains and the other through conformal ALD coating. High-resolution scanning electron micrographs were analyzed to measure line edge, width, and placement roughness for both the line (PMMA) and space (PS) features. Although both methods yielded similar overall 3σ rms roughness, they differed significantly in the frequency-dependent power spectral density (PSD) profiles. SIS reduced line placement roughness at length scales associated with the polymer pitch, but increased space width roughness at low frequencies, whereas dry liftoff mimicked the frequency content of the original guiding pattern. This study underscores the importance of PSD evaluation in selecting optimal pattern transfer strategies for specific applications.

Block copolymers↗

DOE OSTI2022

Shallow-and-Deep Inelastic Scattering with Neutrinos

In ν/ν-Nucleon/Nucleus interactions Shallow Inelastic Scattering (SIS) is technically defined interms of the four-momentum transfer to the hadronic system as non-resonant meson productionwith predominantly lower Q 2 . This non-resonant meson production intermixes with resonantmeson production in a regime of similar effective hadronic mass W of the interaction. As Q 2 grows non-resonant interactions begin to take place with quarks within the nucleon indicating thestart of Deep Inelastic Scattering (DIS). To essentially separate this resonant plus non-resonantmeson production from DIS quark-fragmented meson production, a cut of 2 GeV in W of theinteractions is generally introduced. However, since experimentally mesons from resonance decaycannot be separated from non-resonant produced mesons, SIS for all practical purposes is definedas inclusive meson production that includes non-resonant plus resonant meson production andthe interference between them. NOTE, this is a mildly modified introduction and overview takenfrom the detailed summary of this topic referenced in the introduction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Block Copolymer-Templated Synthesis of Fe–Ni–Co-Modified Nanoporous Alumina Films

Despite intense interest in the catalytic potential of transition metal oxide heterostructures, originating from their large surface area and tunable chemistry, the fabrication of well-defined multicomponent oxide coatings with controlled architectures remains challenging. Here, we demonstrate a simple and effective swelling-assisted sequential infiltration synthesis (SIS) strategy to fabricate hierarchically porous multicomponent metal-oxide electrocatalysts with tunable bimetallic composition. A combination of solution-based infiltration (SBI) of transition metals, iron (Fe), nickel (Ni), and cobalt (Co), into a block copolymer (PS73-b-P4VP28) template, followed by vapor-phase infiltration of alumina using sequential infiltration synthesis (SIS), was employed to synthesize porous, robust, conformal and transparent multicomponent metal-oxide coatings like Fe/AlO x , Fe+Ni/AlO x , and Fe+Co/AlO x . Electrochemical assessments for the oxygen evolution reaction (OER) in a 0.1 M KOH electrolyte demonstrated that the Fe+Ni/AlO x composite exhibited markedly superior catalytic activity, achieving an impressive onset potential of 1.41 V and a peak current density of 3.29 mA/cm 2 . This superior activity reflects the well-known synergistic effect of alloying transition metals with a trace of Fe, which facilitates OER kinetics. Overall, our approach offers a versatile and scalable path towards the design of stable and efficient catalysts with tunable nanostructures, opening new possibilities for a wide range of electrochemical energy applications.

conformal films↗

DOE OSTI2023

Accessibility and Mechanical Stability of Nanoporous Zinc Oxide and Aluminum Oxide Coatings Synthesized via Infiltration of Polymer Templates

The conformal nanoporous inorganic coatings with accessible pores that are stable under applied thermal and mechanical stresses represent an important class of materials used in the design of sensors, optical coatings, and biomedical systems. Here, we synthesize porous AlO x and ZnO coatings by the sequential infiltration synthesis (SIS) of two types of polymers that enable the design of porous conformal coatings—polymers of intrinsic microporosity (PIM) and block co-polymer (BCP) templates. Using quartz crystal microbalance (QCM), we show that alumina precursors infiltrate both polymer templates four times more efficiently than zinc oxide precursors. Using the quartz crystal microbalance (QCM) technique, we provide a comprehensive study on the room temperature accessibility to water and ethanol of pores in block copolymers (BCPs) and porous polymer templates using polystyrene-block-poly-4-vinyl pyridine (PS75-b-P4VP25) and polymers of intrinsic microporosity (PIM-1), polymer templates modified by swelling, and porous inorganic coatings such as AlO x and ZnO synthesized by SIS using such templates. Importantly, we demonstrate that no structural damage occurs in inorganic nanoporous AlO x and ZnO coatings synthesized via infiltration of the polymer templates during the water freezing/melting cycling tests, suggesting excellent mechanical stability of the coatings, even though the hardness of the inorganic nanoporous coating is affected by the polymer and precursor selections. We show that the hardness of the coatings is further improved by their annealing at 900 °C for 1 h, though for all the cases except ZnO obtained using the BCP template, this annealing has a negligible effect on the porosity of the material, as is confirmed by the consistency in the optical characteristics. These findings unravel new potential for the materials being used across various environment and temperature conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Oleophilic foams for oil spill mitigation

A method of fabricating an oleophilic foam includes providing a foam comprising a base material. The base material is coated with an inorganic material using at least one of an atomic layer deposition (ALD), a molecular layer deposition (MLD) or sequential infiltration synthesis (SIS) process. The SIS process includes at least one cycle of exposing the foam to a first metal precursor for a first predetermined time and a first partial pressure. The first metal precursor infiltrates at least a portion of the base material and binds with the base material. The foam is exposed to a second co-reactant precursor for a second predetermined time and a second partial pressure. The second co-reactant precursor reacts with the first metal precursor, thereby forming the inorganic material on the base material. The inorganic material infiltrating at least the portion of the base material. The inorganic material is functionalized with an oleophilic material.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2020

Functionalized foams

A method of fabricating an foam includes providing a foam comprising a base material. The base material is coated with an inorganic material using at least one of an atomic layer deposition (ALD), a molecular layer deposition (MLD), or sequential infiltration synthesis (SIS) process. The SIS process includes at least one cycle of exposing the foam to a first metal precursor for a first predetermined time and a first partial pressure. The first metal precursor infiltrates at least a portion of the base material and binds with the base material. The foam is exposed to a second co-reactant precursor for a second predetermined time and a second partial pressure. The second co-reactant precursor reacts with the first metal precursor, thereby forming the inorganic material on the base material. The inorganic material infiltrating at least the portion of the base material. The inorganic material is functionalized with a material.

Darling, Seth B.↗

DOE OSTI2021

Oleophilic foams for oil spill mitigation

Darling, Seth B.↗

DOE OSTI2022

Oil skimmer with oleophilic coating

A method of fabricating an coating includes providing a coating comprising a base material. The base material is coated with an inorganic material using at least one of an atomic layer deposition (ALD), a molecular layer deposition (MLD), or sequential infiltration synthesis (SIS) process. The SIS process includes at least one cycle of exposing the coating to a first metal precursor for a first predetermined time and a first partial pressure. The first metal precursor infiltrates at least a portion of the base material and binds with the base material. The coating is exposed to a second co-reactant precursor for a second predetermined time and a second partial pressure. The second co-reactant precursor reacts with the first metal precursor, thereby forming the inorganic material on the base material. The inorganic material infiltrating at least the portion of the base material. The inorganic material is functionalized with a material.

Darling, Seth B.↗

DOE OSTI2026

Measurement of $\nu_\mu/\bar\nu_\mu$ CC double-differential cross sections on MINERvA hydrocarbon target for the shallow inelastic scattering background region

Cross section measurements are essential for all neutrino oscillation experiments. In fact, uncertaintiesassociated to cross section model parameters constitute one of the dominant sources oferrors in current oscillation analyses. In particular, understanding neutrino-induced pion productionin the kinematic regime known as shallow inelastic scattering (SIS) is critical for improvingneutrino interaction modeling in event generators. In this study, 416,233 (237,468) muon neutrino(antineutrino) interactions are measured in a SIS background region, predominantly made ofbaryon resonances. The analyzed datasets were collected from 2013 to 2019, comprising neutrinosgenerated by the Fermilab NuMI facility, with mean energy of 6 GeV, and the interactions occurredon the MINERvA hydrocarbon target. The measurements are presented as double-differential crosssections in terms of the outgoing muon longitudinal and transverse momentum components, aswell as the Bjorken x and y variables. Comparisons between the extracted data and predictionsfrom several generators reveal significant discrepancies across most kinematic bins.

Souza Correia, Souza Correia, Daniel [Rio de Janei↗

DOE OSTI2026

Accelerating Discovery to Deployment: Argonne's Materials Engineering Research Facility (MERF) and Its Role in Scaling Materials Technologies for Water and Resource Solutions

The U.S. Department of Energy (DOE) national laboratories represent a unique class of government‐owned, contractor‐operated research institutions dedicated to conducting research and development (R&D) related activities that address national priorities, supporting and advancing the DOE mission. They play a vital role in sustaining U.S. innovation capacity, stewarding the nation's technical base, and nurturing science and technologies. In this perspective, we highlight the processing science and scaleup capabilities of the Materials Engineering Research Facility (MERF) at DOE's Argonne National Laboratory to demonstrate how DOE National Laboratories bridge fundamental science and applied technology development to accelerate deployment. Case studies are presented on selective membranes for critical mineral recovery, sensors for per‐ and polyfluoroalkyl substances (PFAS) detection, surface functionalization via atomic layer deposition (ALD) and sequential infiltration synthesis (SIS), and lithium recovery from battery recycling waste streams using a novel electrodialysis process. These examples underscore MERF's role in translating innovative technologies into practical solutions for renewable water and critical resource recovery, which also leverage Argonne's analytical and computational capabilities. This perspective also outlines mechanisms for collaborating with the DOE national laboratories to strengthen partnerships across government, the national laboratories, academia, and industry.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys

We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model training for elastic properties uses Sure-Independence Screening (SIS) and Sparsifying Operator (SO) method yielding an optimal analytical model, constructed with meaningful atomic features to predict target properties. Computationally inexpensive analytical descriptors were trained using a database of elastic properties determined from density functional theory for binary and ternary subsets of Nb-Mo-Ta-W-V refractory alloys. The optimal Elastic-SISSO models, extracted from an exponentially large feature space, give an extremely accurate prediction of target properties, similar to or better than other models, with some verified from existing experiments. Here we also show that electronegativity variance and elastic-moduli can directly predict trends in ductility and yield strength of refractory HEAs, and reveals promising alloy concentration regions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Water treatment based on atomically engineered materials: Atomic layer deposition and beyond

Global water stress and challenges for producing sufficient supplies of fit-for-purpose water are amplifying. Atomically engineered interfaces are emerging as a powerful tool in the fabrication of advanced water treatment materials. Atomic layer deposition (ALD) and recently developed related methods, such as sequential infiltration synthesis (SIS), offer a tremendously diverse library of chemistries for interface functionalization. Thickness, stoichiometry, and physicochemical properties can be manipulated with precision. We review their fundamental physical chemistry and processing factors. ALD/SIS engineering strategies, including direct deposition, growth with intermediate layers, and secondary treatment are presented with realization of efficient water treatment. We lay out a pathway to establishing an ALD/SIS-based universal functionalization platform for water treatment, including sensitization strategies, in situ regulation, secondary reactions, and simulation/machine learning. Furthermore, we also provide a perspective on ALD/SIS-based interface engineering via synergy with other widely used interface engineering techniques to develop facile, versatile, and energy-efficient strategies for tackling increasingly complex water challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Electromagnetic & Weak Probes: Experimental Overview

Electromagnetic and electroweak probes are the most versatile probes in the study of heavy-ion collisions. Produced at every stage in the evolution of QCD matter, its messengers are practically inert to the strongly interacting medium they travel through. In this contribution, I will discuss a selection of new results from experiments at the LHC, RHIC, and SIS facilities, spanning almost four orders of magnitude in beam energy. Finally, I will conclude with a brief overview of the experimental landscape in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

A modified thermodynamic sea ice model and its application

This paper presents a modified thermodynamic sea ice model based on the Winton’s three-layer model framework. Several improvements focused on the vertical thermodynamics have been made in the model. Results from a series of one-dimensional experiments show that equilibrium ice thickness in our modified model is increased by about 45 cm when compared with the original Winton’s model. Sensitivity tests indicate that all modifications mentioned above contribute to this change of ice thickness, among which the increase of ice layer has the most significant effect followed by the sea ice conductivity parameterization. The modified thermodynamic sea ice model is then coupled into the sea ice component SIS in GFDL MOM4 to exert long-term integration experiments forced by CORE2.0 data. Results indicate that the modified model shows significant improvement in simulating the Arctic sea ice, including an increase in both the sea ice thickness and volume over the whole Arctic region. This confirms the above founding from 1-D simulations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Exploring sodium dynamics in the dilute oxygen regime of mixed oxy-sulfide NaPSiSO glasses

All-solid-state‑sodium batteries have great potential to lower the cost of grid-scale energy storage systems. However, they require a low cost, high conductivity solid electrolyte to become a reality. The electrochemical properties of mixed oxy-sulfide glasses NaPSiSO exceed those of either the pure sulfide or the pure oxide glass alone. In this work, we have tested models of sodium ion dynamics in the NaPSiSO series: zNa 2 S+(1-z)[(1-y)[(1-x)SiS 2 + xPS 5/2 ] + yNaPO 3 ] where 0.57 ≤ z ≤ 0.588, 0 ≤ x ≤ 0.35, and 0.15 ≤ y ≤ 0.35 using 23 Na nuclear magnetic resonance to directly probe the local fields and their fluctuations at the nuclear sites. We determined the distribution of activation energies in these materials arising from distributions of local environments and provided quantitative information about the connectivity of the ionic pathways through which the sodium ions move. We found that the sodium ion conduction dynamics were described as an ionic percolation through a Gaussian distribution of energy barriers and that the composition dependence of the ionic conductivity in the dilute oxygen regime is well-described by the Nernst-Einstein relation modified for percolation.

25 ENERGY STORAGE↗

DOE OSTI2026

Probing the Mechanism of Cadmium Sulfide Cluster Nucleation and Growth via Sequential Infiltration Synthesis

Few-atom metal chalcogenide clusters may be realized through the sequential infiltration of metal–organic precursors in polymer films. However, the underlying nucleation and growth mechanisms that allow for cluster synthesis with near atomic-scale precision are not fully resolved. The kinetics of the sequential infiltration synthesis (SIS) method that control the nucleation and growth mechanisms of primarily Cd 4 S 4 -core clusters within a poly(4-vinylpyridine) (P4VP) matrix are probed with in situ UV–visible absorbance spectroscopy. Density functional theory (DFT) calculations that allow simulation of the optical properties of cluster fragments further reveal the thermodynamics that guide cluster growth within the P4VP matrix. Here, we conclude that a reactive capture mechanism for cluster nucleation and growth is dominant, although transient dimethyl cadmium adduction to the polymer backbone may contribute to cluster nucleation under shorter metal–organic purge process conditions. Grazing incidence X-ray diffraction (GI-XRD) and X-ray absorption spectroscopy (XAS) analyses further corroborate the cluster size and atom connectivity throughout the stepwise synthesis.

Jayaweera, Nuwanthaka P. [Argonne National Laborat↗