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At least 415 records · Page 23

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DOE OSTI2020

Fermi Level Engineering of Passivation and Electron Transport Materials for p-Type CuBi 2 O 4 Employing a High-Throughput Methodology

Metal oxide semiconductors are promising for solar photochemistry if the issues of excessive charge carrier recombination and material degradation can be resolved, which are both influenced by surface quality and interface chemistry. Coating the semiconductor with an overlayer to passivate surface states is a common remedial strategy but is less desirable than application of a functional coating that can improve carrier extraction and reduce recombination while mitigating corrosion. Here, a data-driven materials science approach utilizing high-throughput methodologies, including inkjet printing and scanning droplet electrochemical cell measurements, is used to create and evaluate multi-element coating libraries to discover new classes of candidate passivation and electron-selective contact materials for p-type CuBi 2 O 4 . The optimized overlayer (Cu 1.5 TiO z ) improves the onset potential by 110 mV, the photocurrent by 2.8×, and the absorbed photon-to-current efficiency by 15.5% compared to non-coated photoelectrodes. It is shown that these enhancements are related to reduced surface recombination through passivation of surface defect states as well as improved carrier extraction efficiency through Fermi level engineering. This work presents a generalizable, high-throughput method to design and optimize passivation materials for a variety of semiconductors, providing a powerful platform for development of high-performance photoelectrodes for incorporation into solar-fuel generation systems.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Dirhodium Complexes as Panchromatic Sensitizers, Electrocatalysts, and Photocatalysts

Not provided.

Chemistry↗

DOE OSTI2026

A multi-backend autotuning study of feature selection on GPUs

Abstract Feature selection is an important step in machine learning that can benefit from GPU acceleration. As the number of GPU vendors increases, it is imperative to adapt algorithms such as the minimum Redundancy Maximum Relevance (mRMR) feature selection method to different backends that support several GPU architectures. This work presents a multi-backend implementation of mRMR across CUDA, HIP, and SYCL, and studies its performance when combined with Bayesian optimization and transfer learning to automatically tune execution parameters for different platforms and datasets. Our experimental results show that when tuned, CUDA and HIP achieve comparable performance on NVIDIA architectures, while SYCL exhibits a moderate performance gap. Overall, this work highlights the impact of backend choice and autotuning on GPU-accelerated feature selection and provides insights into deploying mRMR across heterogeneous environments.

Beceiro, Bieito (ORCID:0000000333014890)↗

DOE OSTI2025

The state of the art for neutron irradiation experiments from the perspective of the High Flux Isotope Reactor (HFIR)

Irradiation experiment campaigns are critical to advancing nuclear energy technologies by providing data on material performance under relevant radiation conditions. Successful irradiation experiments require integrated design efforts that balance technical goals with facility constraints. Here, this paper presents an expert-informed overview of irradiation experiment design at the High Flux Isotope Reactor. It addresses the nuclear materials research and irradiation experiment communities to guide them toward developing technically sound, facility-compatible campaigns. The High Flux Isotope Reactor is a multipurpose reactor supporting isotope production, neutron scattering, and materials testing. Its high, steady-state neutron flux is ideal for irradiation experiments, but successful execution demands coordinated thermal, structural, and reactor physics analyses. The paper outlines the complete development workflow from concept definition and design optimization to safety qualification and post-irradiation examination. Standardized capsule platforms are also discussed in terms of flexibility, specimen capacity, and thermal performance. Common failure modes such as unanticipated geometric variations, can impact temperature-dose profiles and compromise data reliability. Therefore, detailed thermal modeling and accurate as-built characterization are essential for meaningful post-irradiation data interpretation. Key recommendations include early engagement all stakeholders, clearly defined design expectations, and alignment of specimen geometries with post-irradiation examination capabilities. This approach reduces design iterations, enhances data quality, and supports more efficient use of irradiation resources. Strategic and well-planned irradiation testing not only improves individual campaign success but also accelerates the deployment of advanced nuclear technologies. By closing critical data gaps and reducing development risks, the nuclear materials community can more effectively contribute to the future of clean, resilient energy systems.

Experiments↗

DOE OSTI2025

Autonomous phase mapping of gold nanoparticles synthesis with differentiable models of spectral shape

Autonomous experimentation–or self-driving labs–offers a systematic approach to accelerate materials discovery by integrating automated synthesis, characterization, and data-driven decision-making. We present a closed-loop workflow for the on-demand synthesis and structural characterization of colloidal gold nanoparticles, enabling direct mapping from composition to nanoscale structure. Our framework leverages differentiable models of spectral shape to address two central tasks in self-driving labs: (a) phase mapping, or identifying compositional regions with distinct structural behavior; and (b) material retrosynthesis, or optimizing compositions for target structure. Using functional data analysis, we develop a data-driven model with generative pre-training, active learning, and high-throughput experiments to predict spectral responses across composition space. We demonstrate the approach on seed-mediated growth of gold nanoparticles, showcasing its ability to extract design rules, reveal secondary interactions, and efficiently navigate morphology space. Gradient-based optimization of the models enables inverse design, making this a unified platform.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Evaluation of polyanionic cyclodextrins as high affinity binding scaffolds for fentanyl

Abstract Cyclodextrins (CDs) have been previously shown to display modest equilibrium binding affinities ( K a ~ 100–200 M -1 ) for the synthetic opioid analgesic fentanyl. In this work, we describe the synthesis of new CDs possessing extended thioalkylcarboxyl or thioalkylhydroxyl moieties and assess their binding affinity towards fentanyl hydrochloride. The optimal CD studied displays a remarkable affinity for the opioid of K a = 66,500 M −1 , the largest value reported for such an inclusion complex to date. One dimensional 1 H Nuclear Magnetic Resonance (NMR) as well as Rotational Frame Overhauser Spectroscopy (2D-ROESY) experiments supported by molecular dynamics (MD) simulations suggest an unexpected binding behavior, with fentanyl able to bind the CD interior in one of two distinct orientations. Binding energies derived from the MD simulations work correlate strongly with NMR-derived affinities highlighting its utility as a predictive tool for CD candidate optimization. The performance of these host molecules portends their utility as platforms for medical countermeasures for opioid exposure, as biosensors, and in other forensic science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Developing Renewable Energy Applications for Water Treatment Technologies and Transmission

The need for smaller treatment facilities for more isolated or rural municipal entities and industrial water treatment facilities continues to grow. From environmental justice and energy needs in remote communities that have never been serviced by larger scale utilities to smaller onsite treatment requirements to meet discharge regulations, energy efficient treatment systems that can leverage renewable energy sources can be an important asset to owners. Climate change and population dynamics have changed the needs for distributed water treatment systems and the manner in which they function. New treatment technologies that can operate under dynamic conditions and leverage variable energy sources (e.g., renewable energy, RE) can provide substantial efficiencies and cost savings. The National Renewable Energy Laboratory (NREL) is embarking on research projects that will perform multi-scale studies to investigate treatment technologies on varying source water quality that can operate under unsteady state flow conditions (timing) in response to energy availability, supply, and demand. A pilot-scale system will be built to assess modularity and scaling of treatment system operating conditions and performance. Modeling will also be used to determine feasibility and integration into grid emulation platforms to understand the use and value of operation with RE. Optimization will be completed for the treatment and distribution systems to document strengths and weaknesses of using RE power sources. Results of this effort will advance dynamic water treatment understanding under variable conditions and integration of RE sources to power these systems. This will lead to further decarbonization of municipal and private treatment facilities while supporting a paradigm shift in water treatment process operation and system design to achieve net-zero goals and move toward energy-sensitive resilient water treatment systems.

ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Treatment and aging studies of GaAs(111)B substrates for van der Waals chalcogenide film growth

GaAs(111)B are commercially available substrates widely used for the growth of van der Waals chalcogenide films. Wafer-scale, high-quality crystalline films can be deposited on GaAs(111)B substrates using molecular beam epitaxy. However, two obstacles persist in the use of GaAs(111)B: first, the surface dangling bonds make it challenging for the growth of van der Waals materials; second, the As-terminated surface is prone to aging in air. This study investigated a thermal treatment method for deoxidizing GaAs(111)B substrates while simultaneously passivating the surface dangling bonds with Se. By optimizing the treatment parameters, we obtained a flat and completely deoxidized platform for subsequent film growth, with highly reproducible operations. Furthermore, through first-principle calculations, we find that the most energetically favorable surface of GaAs(111)B after Se passivation consists of 25% As atoms and 75% Se atoms. Finally, we discovered that the common storage method using food-grade vacuum packaging cannot completely prevent substrate aging, and even after thermal treatment, aging still affects subsequent growth. Therefore, we recommend using N2-purged containers for better preservation.

Engineering↗

DOE OSTI2023

Application Experiences on a GPU-Accelerated Arm-based HPC Testbed

This paper assesses and reports the experience of ten teams working to port, validate, and benchmark several High Performance Computing applications on a novel GPU-accelerated Arm testbed system. The testbed consists of eight NVIDIA Arm HPC Developer Kit systems, each one equipped with a server-class Arm CPU from Ampere Computing and two data center GPUs from NVIDIA Corp. The systems are connected together using InfiniBand interconnect. The selected applications and mini-apps are written using several programming languages and use multiple accelerator-based programming models for GPUs such as CUDA, OpenACC, and OpenMP offloading. Working on application porting requires a robust and easy-to-access programming environment, including a variety of compilers and optimized scientific libraries. The goal of this work is to evaluate platform readiness and assess the effort required from developers to deploy well-established scientific workloads on current and future generation Arm-based GPU-accelerated HPC systems. The reported case studies demonstrate that the current level of maturity and diversity of software and tools is already adequate for large-scale production deployments.

Elwasif, Wael↗

DOE OSTI2020

Description of Sensor Assignment Optimization Method as Deployed on a Multi-Node Cluster

Data analytic methods are being developed to address the problem of how to assign a sensor set in a nuclear facility such that a requisite level of process monitoring capability is realized and that the sensor set is sufficiently rich to determine the status of the individual sensors with respect to need for calibration. There is an awareness in the nuclear industry that data analytics combined with rich sensor sets represent a means to improve operations and reduce costs. In the industry the calibration problem has been previously approached as an empirical data-driven problem with several methods having been developed. However, the experience of the utilities over the past ten years with these methods indicates that the absence of physics-based information renders the data-driven approach less reliable. Complicating factors such as the inherent variability of operation (both equipment alignment and operating condition) can confound a pure data-driven approach while there are no rigorous guidelines for determining what constitutes an adequate sensor set. The solution under development to overcome these shortcomings supplements the data analytic method with process information in a so-called process-constrained data-analytic approach. Simple balance equations are written for generic components (e.g., mechanical pump, valve, and heat exchanger). These do not require a priori knowledge of process parameters, such as heat transfer coefficients or friction factors. All that is needed on the part of the utility user is to identify the components and how they are connected. This report describes the development of a parallel computing capability for determining the optimal sensor set. The optimal sensor set problem suffers from the curse of dimensionality. Computation time increases exponentially as the size of the system grows. To overcome this difficulty a pre-conditioner algorithm is developed to find an approximate solution close the actual solution. This serves as a seed for the full-blown algorithm and acts to constrain the space that must searched. The optimization algorithms are described and the implementation on a parallel computing platform is described. The application of the method to a use case we are solving in collaboration with our utility partner served to illustrate how the default sensor set in a nuclear plant may not provide sufficient coverage to infer sensor calibration status.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity)

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity) project aims to demonstrate a novel, scalable method for removing carbon dioxide (CO 2 ) directly from ambient air and delivering it to cyanobacterial cultures to produce commodity biofuel, mid-value protein for supplements, and high value phycocyanin (PC), a natural blue colorant (Figure A). This approach uses low-cost, reusable anion exchange polymers embedded in modular mesh packets, which capture CO 2 during drying cycles when exposed to ambient air, and release concentrated CO 2 into aqueous cultivation systems. The project addresses a critical challenge in energy research needed for developing sustainable, economically viable methods of Direct Air Capture (DAC) that can be integrated with bio-based systems for fuel and chemical production. AUDACity contributes to scientific understanding by integrating materials chemistry, cyanobacterial biology, and system engineering to create a distributed CO 2 delivery platform. Key insights have emerged around the design of biocompatible sorbents, optimization of CO 2 capture-release cycles, and durability of packet-based delivery systems under outdoor conditions. Notably, the team has synthesized and tested a range of polymer sorbents, identified mechanisms of material degradation and fouling, and advanced both lab- and pilot-scale cultivation systems to evaluate performance. From a technical and economic standpoint, AUDACity shows promise for achieving cost-effective CO 2 capture and delivery into aqueous media and biofuel production. Preliminary techno-economic analysis (TEA) indicates that the DAC system based on current performance can reach $\$$680/tonne CO 2 delivered into aqueous solution; with reasonable improvements to sorbent lifetime, sorbent capacity, reducing water uptake the approach could reach $\$$66/tonne by avoiding the need for energy-intensive sorbent regeneration and CO 2 compression, making it more feasible for decentralized deployment. With these costs for CO 2 and by extracting and selling high-value PC ($\$$50/kg) and mid-value protein supplement ($\$$6/kg), the remaining biomass can be hydrothermally treated into biofuel for $\$$2.50/gallon, and would support a small first-of-a-kind biorefinery capable of producing 500 barrels per day of biofuel. The project offers meaningful public benefits by advancing carbon removal technologies that are low-energy, modular, and adaptable to non-arable land and brackish water use. It aligns with national goals to develop advanced biotechnology and supports future pathways for bio-based fuels and products. By enabling direct coupling of CO 2 transfer into aqueous medium and biological carbon utilization, AUDACity lays the groundwork for effective algae cultivation without wasteful CO 2 delivery and is a promising and innovative solution for low-carbon fuel and bioproduct generation contributing to a vigorous bioeconomy.

09 BIOMASS FUELS↗

DOE OSTI2018

Non-Uniform Cylinder-to-Cylinder Combustion for Ammonia Generation in a New Passive SCR System

Lean burn gasoline engine is a promising technology for reducing the fuel consumption by passenger cars. However, cost-effective NOx emissions control for lean burn gasoline engines remains a great challenge for the commercialization of lean burn gasoline engines in the U. S. market. To address this issue, passive selective catalytic reduction (SCR), which utilizes a close-coupled three-way catalyst (TWC) as an on-board device for ammonia (NH3) production during rich engine operation, has attracted much attention in the past several years. The main purpose of this study is to reduce the cost of ammonia generation for a passive SCR system by proposing a new passive SCR system architecture and an innovative non-uniform cylinder-to-cylinder combustion (NUCCC) strategy. The new passive SCR system that consists of a two-stage TWC and a TWC bypass, together with the optimization of NUCCC strategy, can potentially enable more efficient engine combustion and more cost-effective ammonia production. Optimization results based on the experimental data from a physical engine platform, demonstrate that the proposed new passive SCR system coupled with the NUCCC strategy, can reduce the ammonia specific fuel consumption (ASFC) by up to 29.8%. Such a novel engine combustion strategy and innovative aftertreatment system can be very instrumental in significantly reducing the fuel penalty associated with NOx emission control for lean-burn engines in the future.

Chen, Pingen↗

DOE OSTI2022

An Evaluation of Co-Simulation for Modeling Coupled Natural Gas and Electricity Networks

Reliance on natural gas for power generation has increased the coupling between gas and power networks. While this coupling can bring operational and economic benefits, it can also yield challenges, as the constraints in one system can impact the other. Co-simulation can capture the constraints and interactions between these systems, but so far, there has been limited comparison of co-simulation results to those of an integrated model. In this work, we develop a new co-simulation framework using the HELICS platform and the SAInt tool for modeling transient gas and AC optimal power flow. We evaluate this co-simulation framework against a fully integrated version of the SAInt power and gas simulators, thus providing a benchmarking of the co-simulation approach. We compare results across the two approaches for two test networks and a network representing the Belgian power and gas networks, testing both normal operating conditions and cases with compressor disruptions. In each of the cases tested, we find nearly identical results from the two approaches across various metrics of interest, such as nodal pressure, gas flow rates, and active power generation. This alignment suggests that co-simulation can yield comparable results to fully integrated models for modeling coupled gas and electricity networks.

03 NATURAL GAS↗

DOE OSTI2022

A Blockchain Based Co-Simulation Framework for Integrating DERs into Wholesale Electricity Markets

As the number of distributed energy resources (DERs) continue to increase across energy-delivery systems, there remains a need for integrating their capabilities into traditional grid operations. In this paper, a blockchain-based solution is proposed to facilitate FERC's Order No. 2222 implementations. The presented use-case enables small-scale DERs to participate in wholesale market operations through DER aggregators, while also enabling local distribution system operators to enforce distribution system constraints in a secure and traceable manner. The presented use case is built around the Unified Testing Platform (UTP) being developed as a part of the Blockchain for Optimized Security and Energy Management (BLOSEM) project. This is a multi-lab effort intended to simplify the deployment of blockchain-powered grid solutions by enabling the integration of simulation tools, and blockchain technologies through the use of system-agnostic interfaces that provide a modular, interoperable, and reusable connectivity layer.

blockchain testing↗

DOE OSTI2022

A Blockchain Based Co-Simulation Framework for Integrating DERs to Wholesale Electricity Markets: Preprint

blockchain testing↗

DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗

DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Chen, Jie↗

DOE OSTI2023

Open-Loop Control Co-Design of Semisubmersible Floating Offshore Wind Turbines Using Linear Parameter-Varying Models

Here, this paper discusses a framework to design elements of the plant and control systems for floating offshore wind turbines in an integrated manner using linear parameter-varying models. Multiple linearized models derived from aero-elastic simulation software in different operating regions characterized by the incoming wind speed are combined to construct an approximate low-fidelity model of the system. The combined model is then used to generate open-loop, optimal control trajectories as part of a nested control co-design strategy that explores the system’s power production and stability using the platform pitch tilt as a proxy in the context of crucial plant and control design decisions. The radial distance between the central and outer columns and the diameter of the outer columns of the semisubmersible platform are the plant design variables. The platform stability and power production are studied for different plant design decisions. The effect of plant decisions on subsequent power production and stability response of the floating wind turbine is quantified in terms of the levelized cost of energy. The results show that the inner-loop constraints and the plant design decisions affect the turbine’s power and, subsequently, the cost of the system.

17 WIND ENERGY↗