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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Plant Reload Optimization (prlo)

The PRLO framework is built on a modular and extensible architecture that tightly couples advanced evolutionary optimization algorithms with nuclear fuel depletion solvers (i.e., nuclear physics neutronics code). It supports exploring complex, high-dimensional design spaces constrained by user-specified operational, safety, and economic constraints. Objectives such as minimizing fresh fuel enrichment, flattening radial and axial power distributions, and maximizing discharge burnup are evaluated. PRLO’s equilibrium cycle optimization capability enables the identification of core configurations that maintain fuel cycle sustainability over extended planning horizons. Its integration with the RAVEN platform facilitates optimization of loading patterns or fuel shuffling schemes across multiple cycles. The interface with SIMULATE, a licensed industry-standard nodal code developed by Studsvik, ensures accurate neutronic and thermal-hydraulic feedback for reactor core design. PRLO’s automated workflow engine supports iterative design refinement, enabling utilities to streamline core design processes and meet evolving performance and regulatory targets.

Kim, Junyung [Idaho National Laboratory] (00090005↗
DOE OSTI2021

Mantisa

SAND2021-15050 O Mantisa is an application programming interface (API) developed for a robotic hardware platform used to foster open collaboration with university partners. 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.

Dellana, Ryan↗
DOE OSTI2021

Rayleigh–Taylor and Richtmyer–Meshkov instabilities: A journey through scales

Hydrodynamic instabilities such as Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities usually appear in conjunction with the Kelvin–Helmholtz (KH) instability and are found in many natural phenomena and engineering applications. They frequently result in turbulent mixing, which has a major impact on the overall flow development and other effective material properties. This can either be a desired outcome, an unwelcome side effect, or just an unavoidable consequence, but must in all cases be characterized in any model. The RT instability occurs at an interface between different fluids, when the light fluid is accelerated into the heavy. The RM instability may be considered a special case of the RT instability, when the acceleration provided is impulsive in nature such as that resulting from a shock wave. Here in this pedagogical review, we provide an extensive survey of the applications and examples where such instabilities play a central role. First, fundamental aspects of the instabilities are reviewed including the underlying flow physics at different stages of development, followed by an overview of analytical models describing the linear, nonlinear and fully turbulent stages. RT and RM instabilities pose special challenges to numerical modeling, due to the requirement that the sharp interface separating the fluids be captured with fidelity. These challenges are discussed at length here, followed by a summary of the significant progress in recent years in addressing them. Examples of the pivotal roles played by the instabilities in applications are given in the context of solar prominences, ionospheric flows in space, supernovae, inertial fusion and pulsed-power experiments, pulsed detonation engines and Scramjets. Progress in our understanding of special cases of RT/RM instabilities is reviewed, including the effects of material strength, chemical reactions, magnetic fields, as well as the roles the instabilities play in ejecta formation and transport, and explosively expanding flows. The article is addressed to a broad audience, but with particular attention to graduate students and researchers who are interested in the state-of-the-art in our understanding of the instabilities and the unique issues they present in the applications in which they are prominent.

42 ENGINEERING↗
DOE OSTI2024

Enabling Lignin Valorization Through Integrated Advances in Plant Biology and Biorefining

Despite lignin having long been viewed as an impediment to the processing of biomass for the production of paper, biofuels, and high-value chemicals, the valorization of lignin to fuels, chemicals, and materials is now clearly recognized as a critical element for the lignocellulosic bioeconomy. However, the intended application for lignin will likely require a preferred lignin composition and form. To that end, effective lignin valorization will require the integration of plant biology, providing optimal feedstocks, with chemical process engineering, providing efficient lignin transformations. Recent advances in our understanding of lignin biosynthesis have shown that lignin structure is extremely diverse and potentially tunable, while simultaneous developments in lignin refining have resulted in the development of several processes that are more agnostic to lignin composition. Here, we review the interface between in planta lignin design and lignin processing and discuss the advances necessary for lignin valorization to become a feature of advanced biorefining.

09 BIOMASS FUELS↗
DOE OSTI2023

Interfacial engineering via laser ablation for high-performing PEM water electrolysis

A rationalized interfacial design strategy was applied to tailor the porous transport layer (PTL)-catalyst layer (CL) contact and the PTL bulk-phase architecture. Particularly, at the PTL-CL interface, our results reveal that laser ablated sintered titanium power-based PTLs improve electrolyzer performance at both the H2NEW Consortium baseline catalyst loading of 0.4 mgIr cm -2 as well as at the ultra-low catalyst loading of 0.055 mgIr cm -2 . Under ultra-low catalyst loadings, the laser ablated PTL demonstrates maximum reduction of 230 mV compared to the commercial PTL at 4 A cm -2 , and reduces by 68 mV at 3.2 A cm -2 under H2NEW baseline loading. Laser ablation alters the titanium phase at the interface, so it forms more uniform structure like a microporous layer or a backing layer, leading to an increase in the surface area in contact with the catalyst layer while preventing the membrane from deforming into the PTL. Moreover, we reveal that bulk-phase architecture modification of the PTL by ablating patterned pores at the flow field-PTL interface improves mass transport without sacrificing contact at the CL-PTL interface. Overall, laser ablation of the PTL is an effective method to customize interfacial design to enhance proton exchange membrane electrolyzer performance.

08 HYDROGEN↗
DOE OSTI2024

Piston for use in internal combustion engines and method of making the piston

An additive manufactured piston having a crown portion and a skirt portion form of an aluminum-cerium-silicon alloy. The piston includes a least one recess pocket in an unstressed region located at an interface between an inner surface of the crown portion and an outer surface of the skirt portion. The skirt portion includes an outer panel surface defining an external rib adjacent a peripheral end surface, at least one stiffening rib extending from a pin boss to a skirt end, and a wall thickness of between 0.2 mm and 1.0 mm in a region between the external rib and the at least one stiffening rib. The skirt portion further includes an internal first rib having a width W1 on a thrust side portion and an internal second rib having a width W2 located on an anti-thrust side portion, in which W1 is greater than W2.

Petrus, Ronald John↗
DOE OSTI2022

Surface engineering with oxidized Ti 3 C 2 T x MXene enables efficient and stable p-i-n-structured CsPbI 3 perovskite solar cells

All-inorganic CsPbI 3 perovskite has a near-ideal band gap, high thermal stability, and simple material composition, thus presenting a promising option for developing perovskite/Si tandem solar cells. However, CsPbI 3 undergoes a rapid phase transition under exposure to moisture and exhibits a significant performance gap relative to other perovskite compounds, particularly in the p-i-n structure favored for perovskite/Si tandems. In this work, we demonstrate highly efficient and stable p-i-n-structured CsPbI 3 perovskite solar cells by surface engineering the CsPbI 3 layer with oxidized Ti 3 C 2 T x MXene (OMXene) nanoplates via spray coatings. OMXene provides a physical barrier against moisture and improves charge separation at the perovskite-electron transporting layer interface via an enhanced electric field. Consequently, we demonstrated CsPbI 3 /OMXene-based p-i-n devices with efficiencies of 19.69% for 0.096-cm 2 cells and 14.64% for 25-cm 2 minimodules. The encapsulated minimodule showed good stability, retaining ~85% of the initial efficiency under simultaneous damp heat (85°C/85% relative humidity) and 1-sun light soaking for over 1,000 h.

14 SOLAR ENERGY↗
DOE OSTI2023

Theory and simulations of linear and nonlinear two-dimensional Rayleigh–Taylor dynamics with variable acceleration

Interfacial Rayleigh–Taylor mixing is crucial to describing important natural and engineering processes, such as exploding supernovae, laser micromachining, hot spots in inertial confinement fusion, and optical telecommunications. These require the characterization of the time dependence of the driving acceleration. We compare our theoretical formulation based on group theory foundations with interface-capturing numerical simulations for linear and nonlinear two-dimensional Rayleigh–Taylor instabilities in a finite-sized domain with time-varying acceleration over broad ranges of Atwood numbers and acceleration exponents. Detailed corroboration between theory and simulations is provided for this foundational case. Both demonstrate the strong interfacial nature of Rayleigh–Taylor instabilities, which suggests that practical flow fields can be reconstructed from the derived fluid potential using the proposed theory. A robust agreement is also obtained for the early and late-time evolution of the amplitudes of the bubble and spike, which demonstrate that the Rayleigh–Taylor flow can transition to the mixing regime even for a single-mode initial perturbation. Corroboration with experiments of high energy density plasmas motivated by studies of supernovae is also achieved. In addition, a long-standing puzzle in Rayleigh–Taylor dynamics on the interplay between the acceleration, the shear, and the interface morphology in the theory and simulations is resolved by accounting for finite viscosity of the fluids. The characterization of Rayleigh–Taylor instabilities as a highly interfacial phenomenon provides valuable insight into its multiscale nature, which enhances the design and understanding of numerous processes of practical interest.

42 ENGINEERING↗
DOE OSTI2024

An integrated modeling framework with open architecture for phase field simulation of multi-component alloys

An integrated modeling framework (PanPhaseField) has been developed, which enables a direct and fast coupling between CALPHAD calculations and large-scale phase field simulations for multi-component alloys. Further, it adopts an open architecture allowing for integration of user-defined phase field models in a plug-and-play manner by taking full advantage of the user-friendly graphical interface of Pandat software. The developed modeling platform becomes an enabling tool that can be used to simulate the evolution of spatially varying microstructures of industrial complex alloys for various engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Towards fast-charging high-energy lithium-ion batteries: From nano- to micro-structuring perspectives

Electric vehicles (EVs) have been playing an indispensable role in reducing greenhouse gas emissions for our modern society. However, current EVs are difficult to meet people’s diverse travel needs, especially in long endurance and fast-charging capacities. At the heart of this issue is the physicochemical limit of current lithium-ion batteries (LIBs), which are the core parts for powering the vehicles. Hence, LIBs with simultaneous high energy and power are critically required to further promote the development of EVs. Here, in this review, we first summarize the key electrochemical processes in electrochemical reactions which lead to the corresponding overpotentials in or between multiple battery components. Furthermore, numerical simulations are employed to quantitatively analyze the effects of versatile electrode parameters on electrochemical properties in high-energy NMC811//graphite systems. On the basis of the in-depth understandings from simulation, recent experimental efforts on designing electroactive materials and electrode architectures across multiple length scales are discussed. Among them, nano-structuring can promote local mass transport and stabilize the interfaces at the particle level, while micro-structuring can establish efficient pathways for charge carriers at the electrode level. Finally, we conclude that a tight feedback loop among structure engineering, characterization and simulation should be followed to speed up the understanding of the deficiencies existing in current electrode designs as well as point out the possible electrode optimization routes for next-generation fast-charging LIBs.

25 ENERGY STORAGE↗
DOE OSTI2023

Twisted cuprate van der Waals heterostructures with controlled Josephson coupling

Twisted van derWaals (vdW) heterostructures offer a unique platform for engineering the efficient Josephson coupling between cuprate thin crystals harboring the nodal superconducting order parameter. Preparing the vdW heterostructures-based Josephson junction comprising stacked cuprates requires maintaining an ordered interface with preserved surface superconductivity. Here, we report the preparation of the Josephson junction out of the stacked Bi 2 Sr 2 CaCu 2 O 8+d crystals using the cryogenic dry transfer technique and encapsulating the junction with an insulating layer, that protects the interface during the electrical contacts evaporation at the 1×10 -6 mbar base pressure. We find that the Josephson critical current $I$ c has a maximum at low twist angles, comparable to that of the bulk intrinsic Josephson junctions, and is reduced by two orders of magnitude at twist angles close to 45°. In conclusion, the reduction of $I$ c occurs due to a mismatch between superconducting $d$-wave order parameters, which suppresses the direct Cooper pair tunneling.

2D materials↗
DOE OSTI2020

Wear Performance of incoloy 800HT and inconel 617 in various surface conditions for high-temperature gas-cooled reactor components

Incoloy™ 800HT and Inconel™ 617 are primary candidate structural materials for high-temperature gas-cooled reactors (HTGRs). Impurities (e.g., H 2 O, CH 4 ) in the coolant induce corrosion reactions that affect tribological behavior. We investigate the high-temperature tribological performance of the alloys under surface conditions including: conditioned in H 2 O-containing helium at elevated temperatures, hardened via the carbon-diffusion Kolsterising® treatment, and conditioned after hardening. Initial friction coefficients and volume removed serve as metrics for wear performance. In this work, we find that wear mechanisms including scuffing, glaze-oxide formation, and oxide-layer wear and break-through are governed by surface hardness, chemistry, and applied load. The formation of a glaze-oxide layer is achieved with an oxide of sufficient mechanical integrity if the oxide-substrate interface is strong and the load is low.

42 ENGINEERING↗
DOE OSTI2020

Hydroxylation and Cation Segregation in (La 0.5 Sr 0.5 )FeO 3-$δ$ Electrodes

Simultaneously achieving high activity and stability is the primary challenge when engineering (electro)catalysts. Transition metal perovskite oxides are employed as air electrodes for solid-oxide fuel cells and electrolyzers. However, degradation of oxygen exchange kinetics at the solid–gas interface, often linked to alkaline-earth cation segregation and precipitation, limits widespread commercialization. Here, we systematically investigated the surface degradation mechanism induced by gas-phase impurities in La 0.5 Sr 0.5 )FeO 3-$δ$ (LSF55) thin-film electrodes by varying the concentration of H 2 O, SO 2 , and CO 2 . Degradation of the area-specific resistance in ambient and humidified synthetic air is significantly greater than in dry ambient and dry synthetic air, pointing to the importance of water vapor. Time-resolved, in situ ambient pressure X-ray photoelectron spectroscopy performed in O 2 showed that nonbulk Sr is present on the surface before the exposure to water vapor. Upon introduction of water vapor, neither additional Sr segregation nor precipitation driven by water vapor is a necessary condition for degradation. Rather, hydroxylation of the surface induces irreversible and significant degradation. At the same time, we show that Sr migration driven by water vapor is partially reversible. These fundamental insights can be used for the rational design of electrodes with improved catalytic stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Gerischer Electrochemistry Today

Semiconductor photoelectrochemistry is a dynamic and interdisciplinary field at the forefront of research in solar fuels, energy conversion, and catalysis. Here, this Perspective captures the collective insights from the second Gerischer Electrochemistry Today Symposium, held at Colorado State University in Fort Collins, CO, in August 2024, which convened leading researchers, early-career scientists, and industry partners to define the critical next steps for the field. Through interactive sessions, technical talks, panel discussions, and training initiatives─including a Semiconductor Electrochemistry Bootcamp─the symposium emphasized three pillars of advancement: (i) facilitating the exchange of new ideas in semiconductor electrochemistry and charge separation; (ii) fostering the development of future researchers, research topics, and participation in the semiconductor workforce; and (iii) building community. This Energy Focus distills key themes from the meeting and identifies major knowledge gaps in the following areas: mechanisms of charge separation and recombination, role of defects and disorder, dynamic and operando characterization methods, interfacial chemistry and surface passivation, theoretical and modeling limitations, and standardization and benchmarking. The inclusive and collaborative structure of the symposium enabled the generation of this comprehensive report that will serve as a roadmap for fundamental and applied research in the rapidly evolving field of semiconductor electrochemistry over the next decade.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nonlinear Topological Photonics: Capturing Nonlinear Dynamics and Optical Thermodynamics

Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.

Topological photonics↗