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DOE OSTI2025

Tailoring the Selective Oxidation of Hydroxyl-Containing Compounds via Precisely Tuning the Hydrogen-Bond Strength of Catalyst H-Bond Acceptors

The unique performance of the enzyme is mainly achieved via weak interactions between the “outer coordination sphere” and the substrate. Inspired by this process, we developed 3D encapsulated-structure catalysts with hydrogen-bond engineering on the shell, which mimics the “outer coordination sphere” of an enzyme. Various hydrogen bond acceptors (C=O, S=O, and N–O groups) are imparted in the shell. Concentration-dependent 1H NMR, inverse-phase gas Chromatography (IGC) measurements, and DFT calculations underscore that the hydrogen bond strength between the acceptor groups and alcohol follows the order of C=O < S=O < N–O. The hydroxyl compound oxidation rate vs the hydrogen bond strength follows a volcano behavior, reminiscent of Sabatier’s principle. The performance variation among catalysts is attributed to the adsorption strength of the substrate. The proposed bioinspired design principle expands the scope of encapsulated catalysts, enabling fine regulation of catalytic activity through precise microenvironment control via weak interactions with substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Pressure Gain, Stability, and Operability of Methane/Syngas Based RDEs Under Steady and Transient Conditions (Final Project Report)

The scope of this work addresses key issues associated with losses associated with the detonation wave and other processes internal to the RDE operation, as well as it develops modeling tools for the evaluation of these losses and exhaust emissions in RDEs. The main challenge in studying RDEs is that RDE performance is highly reliant on the specifics of the design so much so that simple/canonical systems alone cannot provide useful engineering information, but practical RDE designs are sufficiently complex and involve extreme operational environments that detailed access either experimentally (laser diagnostics, for instance) or computationally (direct numerical simulations) are as yet to become practical. To overcome this challenge, we have conducted a combined experimental/simulation/analytical study investigating key phenomena that control the characteristics of operation of RDEs. As a result, the study has developed tools and methods that can be used to evaluate performance and design approaches using reduced-physics models, with the assumptions validated using detailed simulations, and the model prediction tested using experimental observations. The specific objectives of the research were: (1) Develop and demonstrate a low-loss fully axial injection concept, taking advantage of stratification effects to alter the detonation structure and position the wave favorably within the combustor; (2) Obtain stability and operability characteristics of an RDE across operating conditions to aid in the development of operability and performance rules for the operations of other systems; and (3) Develop quantitative metrics for performance gain as well as quantitative description of the loss mechanisms through a combination of diagnostics development, reduced-order modeling, and detailed simulations. The work conducted here has made contribution on design of low-loss inlets that has broad application within the power generation industry for use with pressure gain combustion. The operability and stability of different designs, while focusing on axial air inlet designs, has been analyzed. The effect of nozzle and injection conditions was studied. Models and simulations of exhaust emissions, focusing on NOx emission has been developed and used to investigate how operation of the RDE affect NOx production using Lagrangian analysis of RDE simulations. This work has built on previous programs, with the goal of further understanding operation of RDEs and elevate the readiness of design consideration. In addition, a suite of diagnostic and modeling tools have been developed to obtain quantitative metrics on performance based on measurements, which can be readily transferred to other experimental configurations.

08 HYDROGEN↗

DOE OSTI2025

PSEC5 Physical Verification

Ultra-Fast timing detectors, having a time resolution of 10pSec or less, are becoming increasingly important for many scientific disciplines, including High Energy Physics, Nuclear Physics, Medical Imaging and more. When developing ultra-fast detectors such as MCPs, LAPPDs, LGADs, SNSPDs, it is necessary to have access to a readout system that is low power, can support many channels and is cost effective. The PSEC5 chip was an application specific integrated circuit (ASIC) developed by the pioneering group of Prof. Henry Frisch at University of Chicago and micro electronic engineers at Fermi National Accelerator Laboratory. Three boards were designed, two to implement the readout system for an LAPPD and one to only characterize the PSEC1 chip. The main goal of the project shifted to setting up a testing environment to focus on the characterization of the chip. My student and I tested and characterized this ASIC using the third chip-on-board printed circuit board. Results show the successful fabrication and operation of some of the key building blocks and lead to the suggestions on modification for the second iteration of the chip.

Rico Aniles, H. D. [Unlisted]↗

DOE OSTI2025

Materials Engineering for High Performance and Durability Proton Exchange Membrane Water Electrolyzers

Proton exchange membrane water electrolyzers (PEMWEs) are expected to play a crucial role in the global green energy transition during the 21st century. They provide a versatile and sustainable solution for generating hydrogen with very high purity in combination with renewable energies, such as solar and wind. Despite their promise, PEMWEs face several critical problems, including high costs, performance limitations, and durability challenges, particularly at low iridium (Ir) loading on the anode. Advancing next-generation PEMWEs requires extensive work on materials engineering of all cell components, including the catalyst layer (CL), membrane, porous transport layer (PTL), bipolar plate (BPP), and gasket. This task must be performed with the complementary contribution of different modeling and characterization techniques. This review presents a critical perspective from academia, research centers, and industry, mapping main developments, remaining gaps, and strategic pathways to advance PEMWE technology. A focus is devoted to key aspects, such as operation at low Ir loading, membrane durability, multiscale transport layers, porous and non-porous flow fields, multiphysics modeling, and multipurpose characterization techniques, which are thoroughly discussed. By unifying these topics, this review provides readers with the essential knowledge to grasp current developments and tackle tomorrow's challenges in PEMWE engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Code for the manuscript "Mori-Zwanzig Modal Decomposition"

We would like to create an open source repository in LANL's github on code written in Julia, in which we implement and extend the data-driven Mori-Zwanzig method for extracting large-scale spatio-temporal structures from data, which we call MZMD. This method is an extension of Dynamic Mode Decomposition (DMD) in which Mori-Zwanzig memory kernels are included into the associated companion matrix. In the code we would like to release, we apply MZMD to a flow over a cylinder with Reynolds number 100 rather than the much larger data set used in the associated manuscript. DMD is used extensively in the fluid dynamics community mainly for extracting large scale spatio-temporal structures (patters) from flow data. This is useful for understanding the key mechanisms that generate certain complex dynamical process relevant in engineering design. In MZMD, we improve upon DMD by adding the Mori-Zwanzig memory kernels, and show this improvement is especially important in strongly nonlinear regions of the flow.

Woodward, Michael↗

DOE OSTI2025

Experimental Studies on Enhanced Ignition for Improved Pre-Chamber Combustion in Gas Engines

Global efforts to reduce greenhouse gas emissions and mitigate climate change have intensified the demand for cleaner and more efficient combustion technologies. Heavyduty engines, which remain essential for transportation and power generation, must operate with significantly lower emissions while maintaining high efficiency and fuel flexibility. Lean combustion and exhaust gas recirculation (EGR) offer promising pathways to reduce emissions and improve thermal efficiency; however, these strategies impose severe challenges for engine operation, especially for low reactivity gaseous fuels like natural gas and ammonia. Pre-chamber combustion has emerged as a viable approach that uses turbulent jets to accelerate main chamber ignition, but its performance can degrade under high dilution or with hard-to-ignite fuels. These limitations motivate the central focus of this dissertation: understanding passive pre-chambers and improving their performance under challenging conditions.

Dhotre, Akash [Univ. of Minnesota, Minneapolis, MN↗

DOE OSTI2024

Review of recent activities with MOOSE, an open-source finite element & finite volume multi-fidelity simulation framework

Modeling and simulation are an increasing part of engineering. This is undoubtedly driven by the high costs of constructing experimental facilities, but also enabled by the exponential increase in computing powers over the last decades, which allows computational models to be closer than ever to reality. One of the main drivers for the development of MOOSE is supporting advanced nuclear reactor simulations. A challenging aspect of modeling advanced nuclear reactors is the plurality of physics involved, including neutronics, thermal hydraulics and fuel performance. These physics are all coupled to some extent and are generally solved in a sequential but iterative fashion. The United States (U.S.) national laboratories have been developing MOOSE, an open source multiphysics framework since its inception at the Idaho National Laboratory (INL) in 2008. This framework enables seamless coupling of multiphysics simulations and facilitates the implementation of new physics and material governing laws. It is continuously expanded with novel numerical methods and new pre-implemented physics module. Numerous applications, developed within the Department of Energy (DOE) laboratories, academia, and industry, including outside of nuclear engineering, have been developed to study specialized physics problems. International collaborations are welcome on this open-source modeling and simulation project.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Protection of Inverter-Dependent Transmission Systems (PROTECT-IT)

This presentation highlights the overall objectives of the SETO funded protection project. The main technical approaches are also highlighted. This high impact project produces multiple innovative outcomes, including comprehensive impact study of how IBR affects protection elements, simplified low-order IBR model for protection engineers, enhanced and data-driven protection design, co-design concept for coordination protection and IBRs.

14 SOLAR ENERGY↗

DOE OSTI2026

Hybrid combustion modeling approach for turbulent jet ignition in natural-gas pre-chamber spark-ignition engines at high EGR

Here, this study presented a hybrid modeling approach for simulating turbulent jet ignition and combustion processes in a natural-gas pre-chamber spark-ignition engine operating under exhaust gas recirculation (EGR) diluted conditions. In-depth analyses of experimental data and simulation results from previous work [Chinnathambi et al., ICEF2021-67836; Kim et al., Fuel 409: 137815, 2026] revealed two key findings: (i) the magnitude of pressure difference between the pre-chamber and main chamber ($∆P_{PC-MC}$) was positively correlated with the combustion duration from the moment of $∆P_{PC-MC}=0$ to the point of 5% mass fraction burned, with larger $∆P_{PC-MC}$ associated with longer duration; and (ii) the turbulent combustion regime in the main chamber transitioned from the broken reaction zone to the corrugated flamelet regime, with the Karlovitz number exceeding 100 immediately after turbulent hot jets were ejected from nozzles, coinciding with observed local extinction events. To accurately simulate the entire combustion process, a hybrid approach was developed under Reynolds-Averaged Navier Stokes framework, combining the G-equation model for pre-chamber combustion with the multi-zone well-stirred reactor approach and a turbulence-chemistry interaction (TCI) submodel for main chamber combustion. The TCI submodel accounted for the attenuation of reaction rates due to turbulent strain and modeled local extinction by suppressing reaction rates under certain flow and flame conditions. When applied to three EGR rate conditions toward the dilution limit, the hybrid modeling approach accurately reproduced experimental data in terms of cylinder pressure, apparent heat release rate, and the observed positive correlation, including the delayed onset of main chamber combustion—a feature not captured by existing combustion models.

computational fluid dynamics simulation↗

DOE OSTI2025

Conceptual Design Report for the MATHUSLA Long-Lived Particle Detector near CMS

We present the Conceptual Design Report (CDR) for the MATHUSLA (MAssive Timing Hodoscope for Ultra-Stable neutraL pArticles) long-lived particle detector at the HL-LHC, covering the design, fabrication and installation at CERN Point 5. MATHUSLA is a 40 m-scale detector with an air-filled decay volume that is instrumented with scintillator tracking detectors, to be located near CMS. Its large size, close proximity to the CMS interaction point and about 100 m of rock shielding from HL-LHC backgrounds allows it to detect LLP production rates and lifetimes that are one to two orders of magnitude beyond the ultimate sensitivity of the HL-LHC main detectors for many highly motivated LLP signals. Data taking is projected to commence with the start of HL-LHC operations. We present a new 40m design for the detector: its individual scintillator bars and wavelength-shifting fibers, their organization into tracking layers, tracking modules, tower modules and the veto detector; define a high-level design for the supporting electronics, DAQ and trigger system, including supplying a hardware trigger signal to CMS to record the LLP production event; outline computing systems, civil engineering and safety considerations; and present preliminary cost estimates and timelines for the project. We also conduct detailed simulation studies of the important cosmic ray and HL-LHC muon backgrounds, implementing full track/vertex reconstruction and background rejection, to ultimately demonstrate high signal efficiency and $\ll 1$ background event in realistic LLP searches for the main physics targets at MATHUSLA. This sensitivity is robust with respect to detector design or background simulation details. Appendices provide various supplemental information.

Aitken, Branden [Victoria U.]↗

DOE OSTI2024

ExaDigiT/RAPS

ExaDigiT is a framework for developing comprehensive digital twins of liquid-cooled supercomputers, which has three main modules: (1) a python-based Resource Allocator and Power Simulator (RAPS), (2) a Modelica-based Thermo-Fluidic cooling model, and (3) a C++-based augmented reality model built on Unreal Engine 5. RAPS either simulates workloads or replays historical workloads from system telemetry, and is able to predict dynamic energy consumption, as well as interact with the cooling model to predict cooling system behavior. Such a tool can be used together with reinforcement learning algorithms to provide an end-to-end optimization tool for data centers.

Brewer, Wesley [Oak Ridge National Laboratory (ORN↗

DOE OSTI2024

datacenterCoolingModel

ExaDigiT is a framework for developing comprehensive digital twins of liquid-cooled supercomputers, which has three main modules: (1) a python-based Resource Allocator and Power Simulator (RAPS), (2) a Modelica-based Thermo-Fluidic cooling model, and (3) a C++-based augmented reality model built on Unreal Engine 5. The Modelica-based cooling model is primarily built-on the open-source Transient Simulation Framework of Reconfigurable Models (TRANSFORM) library and the open-source autocsm library. The library follows the templating architecture developed in the TRANSFORM and the autocsm libraries. This tool can be easily extended to model other Frontier-like liquid cooled supercomputers.

Kumar, Vineet [Oak Ridge National Laboratory (ORNL↗

DOE OSTI2024

GenConfig

SAND2025-04091O GenConfig converts a build name into a set of configuration flags or CMake fragment files for use with CMake. This is accomplished using ConfigKeywordParser and two configuration files. GenConfig is the main tool in a set of software libraries used for generating and configuring an environment and configuration flags. The tool uses other modules within the GenConfig family to ultimately parse and enable an environment that is ready for development from a given build name string. The unique algorithms used in GenConfig mainly pertain to validating the format and checking the existence of the given build string in the expected configuration .ini files. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Gates, Jason↗

DOE OSTI2024

Interfacial engineering for high performance carbon-based perovskite solar cells

Perovskite solar cells fabricated with carbon-based counter electrodes demonstrate decreased cost, enhanced simplicity and speed of production, and increased stability compared to those produced with standard metallic electrodes. This significant improvement of device stability, cost reduction, and production scalability indicates a promising direction for commercial development and availability of perovskite solar technology. The main limitation of carbon-based perovskite devices is the flawed contact between the carbon electrode and perovskite film which decreases device quality and performance, thereby necessitating treatment of the carbon/perovskite interface. This review provides an overview of the current state of carbon-based perovskite devices, discusses progress in carbon/perovskite interface modification methods, and suggests future directions for the research of carbon electrode/perovskite film interface manipulation.

14 SOLAR ENERGY↗

DOE OSTI2025

CFD modeling of non-catalytic, partial-oxidation engine reformer for flare mitigation

Flaring associated natural gas is commonly employed in the oil and gas industry to reduce methane (CH 4 ) emissions but generates carbon dioxide (CO 2 ) and harmful pollutants, significantly contributing to air pollution and posing risks to public health. To mitigate this impact, M2X Energy Inc. has developed a small-scale, modular gas-to-methanol system. This system features an engine reformer that performs fuel-rich partial oxidation of wellhead gas to produce syngas—a mixture of carbon monoxide (CO) and hydrogen (H 2 )—followed by a downstream reactor for methanol synthesis. This study focused on computational fluid dynamics (CFD) modeling of the engine reformer to simulate partial oxidation chemistry, predict the rich-burn operating limit, and assess syngas quality, ultimately aiding in design and operational optimization. The CFD model, developed within a Reynolds-Averaged Navier-Stokes (RANS) turbulence framework, incorporated sub-models for turbulent combustion, a chemical mechanism with polycyclic aromatic hydrocarbon (PAH) pathways, and soot emissions to accurately capture the fuel-rich, turbulent jet ignition and combustion processes. Model validation against experimental data showed good agreement across pre- and main-chamber pressures, apparent heat release rates, and exhaust gas concentrations of key species (H 2 , CO, CO 2 , CH 4 ) for varying intake equivalence ratios. Here, the model identified a rich-burn operating limit near a fuel-air equivalence ratio of 2.35, consistent with experimental observations. Furthermore, syngas quality analysis revealed that extending the rich-burn limit through engine reformer optimization could enhance syngas production, contributing to higher methanol synthesis efficiency.

Computational Fluid Dynamics↗

DOE OSTI2026

Engineering Anti-Microbial Peptide Production in Fungi and Bioprocess Development (CRADA 502)

Crop Protection, specifically controlling agricultural diseases and pests, is essential for crop production at every agricultural scale. Biologics hold enormous potential in this equation to decrease use of more toxic pesticides. Currently, the widespread use of biologics in crop protection is severely hampered by the lack of available tools for their mass production. To ensure biologics are regulated under EPA Biopesticide regulations, the following must be true: The biopesticide is a naturally occurring substance or structurally similar and functionally identical to a naturally occurring substance with a history of exposure to humans and the environment demonstrating minimal toxicity. Since this pertains to the marketed product it is also essential that fermentation hosts have a history of exposure and safe use by humans This research focuses on developing a novel platform for the production and delivery of the cghSAMP peptide using the filamentous fungus Aspergillus niger. A. niger is a well-established industrial microorganism, widely recognized for its strong protein secretion capabilities, high-yield production of enzymes, and classification as a generally recognized as safe (GRAS) organism. By genetically modifying A. niger to express the cghSAMP peptide transgene, we aim to leverage the fungus's robust fermentation system to produce a high volume of the antimicrobial agent. This engineered system represents a potential breakthrough in sustainable disease management, offering an environmentally friendly method for localized application or large-scale production of a biopesticide designed to mitigate the effects of citrus greening disease. The main objectives of this project were: 1. Developing a high-yield and cost-efficient bioprocess to produce an AMP in a current ABF host or readily onboarded hosts. 2. Scale up the process in stirred tank reactors and produce at least 100 grams of AMP at 1- 5g/L

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

A Novel Integrated Fermentation Process with Engineered Microbial Consortia for Butanol Production from Lignocellulose Sugars without CO 2 Emission

The goal of this project was to develop a synthetic microbial consortium consisting of a lactic acid bacterium, a carboxydotrophic acetogen, and a solventogenic clostridia for the production of n butanol, an advanced biofuel and industrial chemical, from lignocellulose sugars (mainly glucose and xylose) and formate (produced from CO 2 by electrochemical reduction) in an integrated bioprocess (biorefinery), which can provide an effective solution to the technical challenges in developing energy and carbon optimized synthesis for the bioeconomy and achieve the program objectives of ARPA-E. The project focused on the design, modeling and construction of synthetic microbial consortia consisting of three bacterial species to maximize carbon conversion and butanol production with a 100% theoretical product yield from glucose and zero or negative CO 2 emission.

09 BIOMASS FUELS↗

DOE OSTI2026

Electrolyte Design for Fast‐Charging Lithium‐Based Batteries

Fast charging is essential for the widespread adoption of lithium (Li)-ion batteries, but it is fundamentally limited by sluggish interfacial kinetics, Li plating, and electrolyte instability at high current densities. Over the past decade, electrolyte engineering has emerged as a key strategy to address these challenges. This review summarizes the development of fast-charging electrolytes over the past ten years and outlines a design framework. Electrolyte formulations are first deconstructed into their main components—solvents, salts, and functional additives—and representative strategies for tuning solvation structure and interphase chemistry are discussed to suppress Li plating and improve interfacial kinetics. The discussion then extends to advanced electrolyte systems, particularly localized high-concentration electrolytes (LHCEs), and their compatibility with different anode chemistries. Advanced characterization techniques are also summarized and categorized based on destructiveness, spatial and temporal resolution, quantitative analysis, and the chemical species or processes probed across multiple length scales. Recent progress in AI-enabled electrolyte discovery and battery management system (BMS) strategies for optimized fast-charging protocols is further highlighted. Finally, perspectives are presented on translating electrolyte innovations from academic research to practical applications, with emphasis on cell format, realistic operating conditions, and manufacturability.

25 ENERGY STORAGE↗