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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tuning the zeolite acidity enables selectivity control by suppressing ketene formation in lignin catalytic pyrolysis

Unveiling catalytic mechanisms at a molecular level aids rational catalyst design and selectivity control for process optimization. In this study, we find that the Brønsted acid site density of the zeolite catalyst efficiently controls the guaiacol catalytic pyrolysis mechanism. Guaiacol demethylation to catechol initiates the reaction, as evidenced by the detected methyl radicals. The mechanism branches to form either fulvenone (c-C 5 H 4 = C = O), a reactive ketene intermediate, by catechol dehydration, or phenol by acid-catalyzed dehydroxylation. At high Brønsted acid site density, fulvenone formation is inhibited due to surface coordination configuration of its precursor, catechol. By quantifying reactive intermediates and products utilizing operando photoelectron photoion coincidence spectroscopy, we find evidence that ketene suppression is responsible for the fivefold phenol selectivity increase. Complementary fulvenone reaction pathway calculations, along with 29 Si NMR-MAS spectroscopy results corroborate the mechanism. The proposed, flexible operando approach is applicable to a broad variety of heterogeneous catalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Potential energy surfaces of the electronic states of Li{sub 2}F and Li{sub 2}F{sup −}

The potential energy surfaces of the ground and low-lying excited states for the insertion reaction of atomic fluorine (F) and fluoride (F{sup −}) into the dilithium (Li{sub 2}) molecule have been investigated. We have carried out explicitly correlated multi-reference configuration interaction (MRCI-F12) calculations using Dunning’s augmented correlation-consistent basis sets. For the neutral system, the insertion of F into Li{sub 2} proceeds via a harpoon-type mechanism on the ground state surface, involving a covalent state and an ionic state which avoid each other at long distance. A detailed analysis of the changes in the dipole moment along the reaction coordinate reveals multiple avoided crossings among the excited states and shows that the charge-transfer processes play a pivotal role for the stabilization of the low-lying electronic states of Li{sub 2}F. For the anionic system, which is studied for the first time, the insertion of F{sup −} is barrierless for many states and there is a gradual charge transfer from F{sup −} to Li{sub 2} along the reaction path. We also report the optimized parameters and the spectroscopic properties of the five lowest states of the neutral and seven lowest states of the anionic systems, which are strongly stabilized with respect to their respective Li{sub 2} + F/F{sup −} asymptotes. The observed barrierless insertion mechanisms for both systems make them good candidates for investigation under the ultracold regime.

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

A Non-cooperative Game-based Approach to Distributed Beam Scheduling in Millimeter-Wave Networks

We consider the distributed beam scheduling problem in mm-Wave networks where the base stations may belong to different operators and there is no centralized coordination among them. Our goal is to design distributed beam scheduling algorithms such that the network utility, which is defined as a logarithm function of the average throughput of the user equipment, can be maximized. We propose a non-cooperative game-based scheduling approach where the base stations are modeled as players that greedily maximize their own utilities. The Nash Equilibrium (NE) then provides a distributed solution to the network utility maximization problem. By employing the Lyapunov optimization, the asymptotic optimality of the proposed scheduling can be guaranteed. We prove the existence and provide sufficient conditions which guarantee the uniqueness of the NE by establishing an equivalence to the Variational Inequality (VI) problem. We also propose a parallel power adaptation algorithm which is proved to converge to the NE. Numerical results show the superiority of the proposed scheduling over several distributed baseline schemes.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Comprehensive Land Use and Environmental Stewardship

Comprehensive Land Use and Environmental Stewardship (CLUES) Report serves as a summary document of the land use and environmental stewardship activities occurring on the Idaho National Laboratory (INL) Site (Desert) and the Research and Education Campus (REC) within Idaho Falls. Land and facility use planning and decisions at the INL Site are guided by a comprehensive planning process in accordance with the United States (U.S.) Department of Energy (DOE) Order 430.1C, “Real Property Asset Management,” which states "Establish a data-driven, risk-informed, performance-based approach to the life-cycle management of real property assets that aligns the real property portfolio with DOE mission needs; acquire, manage, positively account for, and dispose of real property assets in a safe, secure, cost-effective, and sustainable manner; and ensure the real property portfolio is appropriately sized, aligned, and in the proper condition to support efficient mission execution." Land use planning, like Campus Master Planning and 5-Year Facility Planning, provides a means for better, more sustainable use of the INL Site in a coordinated effort to ensure current and future mission needs are met, including acquisition, recapitalization, maintenance, disposition, real property utilization and long-term stewardship. This document and all functions of INL are guided by the DOE Vision for INL and the INL Mission and builds on the baseline established in the FY 2015 CLUES Report. However, it delivers a revised structure with focus on new resource management zones, which provide organization of key management considerations and access restrictions to optimize land use and environmental stewardship. A new set of thematic Guiding Principles presented in this report provide the intent and sustainable management direction to protect the INL Site natural environment. They demonstrate that the mission and vision of DOE and INL can be realized with inclusion of first of a kind technology, private sector development, and globally recognized testing and demonstration. This CLUES Report encourages comprehensive management decision-making with additional resource discussions for sustainability, the built environment, and the ecological landscape at the INL Site. Enhanced resource considerations and trends emphasize the importance of air, land use, environmental, subsurface, and cultural resources. The INL Site supports exceptional and interdependent resources. A diversity of bat species are accommodated by culturally significant caves distributed around the Site. Big game species like elk, deer, and moose seek vegetation communities which are protected by long-term stewardship and monitoring programs.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Valuation of Transactive Systems

This is a final report from a project funded by the U.S. Department of Energy to formulate and test a methodology for valuation of systems where transaction-based mechanisms coordinate the exchange of value between the system’s actors. Today, the principal commodity being exchanged is electrical energy, and such mechanisms are called transactive energy systems. The authors strove to lay a foundation for meaningful valuations of transactive systems in general, and transactive energy systems as a special case. The word valuation is used in many different ways. This report proposes a valuation methodology that is inclusive of many types of valuations. Many will be familiar with cost-benefit valuations, in which both costs and benefits are assessed to determine whether the assets are worth their cost. Another set of valuation methods attempt to optimize an outcome using available resources, as is the case with integrated resource planning. In the end, this report’s methodology was most influenced by and most resembles the integrated-resource-planning approach. Regardless, we wish to enforce the premise that all valuations are comparative and should clearly specify a baseline scenario. A long, annotated list of prior valuation studies and valuation methodologies that influenced this report has been appended to this report. Much research is being conducted today concerning transactive systems, but only a handful of transactive system mechanisms have been formulated and field tested. They are found to be quite diverse, and the documentation of the various mechanisms is uneven in breadth and quality. It is therefore not adequate to simply assert that a valuation scenario includes a transactive system; certain characteristics and qualities of the chosen transactive system mechanism must be defined and stated. The report lists and discusses most of the known transactive system mechanisms. It offers a set of questions that may be used to help specify important characteristics of the transactive system mechanisms, which should be conveyed along with other valuation results. A valuation methodology is proposed. Some abstraction is necessarily retained so that the methodology may be applied for the many purposes of today’s valuations and across grid, building, societal, and other domains. The report’s methodology advocates separation of operational timescales from long-term growth timescales. Operational models are defined as the models that inform impacts within the relatively short, often yearlong, operational time periods. Growth models define how the scenarios evolve from one operational period to the next (e.g., from year to year). We believe the recommended methodology is a critical step toward collaborative community platforms, where analysts and decision makers alike could contribute and borrow content within their expertise. The report then asks, what is unique about valuations when systems become coordinated by transactive systems? In answer, accurate valuations of transactive systems require careful adherence to the dynamic interaction between a system’s responsive elements and the system’s operational objectives. In every transactive system mechanism, elements respond to incentives that become revealed to them, and certain operational objectives become explicitly incentivized by the transactive system mechanism. The transactive system mechanisms define the important coupling between the responsive elements and the system’s objectives.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Optimizing the Solvent Reorganization Free Energy by Metal Substitution for Nanocage Catalysis

The supramolecular capsule Ga 4 L 6 12– has been found to catalyze a number of important chemical reactions, but the close proximity of a poorly organized external solvent environment can serve as an impediment to the reaction chemistry. Here, using ab initio molecular dynamic calculations and electric field analyses, we find that metal substitution of indium for gallium lowers the total and electrostatic activation barriers by ~3–4 kcal/mol in water solvent. Using an energy decomposition analysis of the interaction of water solvent with the metal vertices, we find that Pauli repulsion between the metal and water decreases, allowing the water coordination with the metal to increase, upon substitution of In for Ga. We therefore determine that the stabilization of the transition state is due to a better arrangement of water molecules around the metal vertices of In 4 L 6 12– and provides a proof of concept of how to redesign the nanocage scaffold in order to reduce the solvent reorganization energy.

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

Slow Electron Spin Relaxation at Ambient Temperatures with Copper Coordinated by a Rigid Macrocyclic Ligand

Paramagnetic transition metal complexes can serve as quantum bits, storing phase information through unpaired electrons. Despite their promise, these systems often require low temperatures and tend to rapidly decohere. Recent efforts have sought to improve longitudinal relaxation (T 1 ), which provides an upper limit for phase coherence (T m ), by investigating existing literature compounds with reduced vibrational coupling and orbital angular momentum. However, synthetic strategies for improving T 1 through novel ligand design have remained scant. Here, we disclose the synthesis of a new modular macrocyclic ligand framework with four nitrogen donors (N 4 ) derived from phenanthroline that supports room-temperature coherent Cu(II) spin centers. The optimized complex more than doubles the T 1 over the next best Cu(II)-N 4 compound and exhibits a room temperature coherence time (T m ) of 0.28 μs, close to previously reported values. This performance enhancement arises from a tight binding site with short Cu–N distances, resulting in a stronger ligand field and reduced thermal accessibility of symmetric vibrational modes. This work demonstrates a practical approach to enabling spin coherence at room temperature, a factor critical to accessing relevant quantum bits and biological sensors, through a designer macrocyclic ligand platform.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Evolutionary computation algorithms to coordinating order acceptance and batch delivery for an integrated supply chain scheduling

This paper proposes a novel approach of coordinating decisions in an integrated supply chain (ISC): coordinating order acceptance (OA) and batch delivery (BD) due to round trip transportation (RTT) and using third-party logistics (3PL) vehicles. The paper aims at trading off among accepted orders revenue, delivery costs as well as any penalties incurred in the ISC to maximize the total benefit. A novel mixed-integer programming is proposed for the problem. In addition, the paper provides a heuristic to form batches and develops a hybrid evolutionary computation algorithms based on particle swarm optimization (PSO) and genetic algorithm (GA) to solve the problem. An information sharing mechanism is improved and applied. To explore and to locate the proposed PSO in a better neighborhood, a local search is proposed. Taguchi experimental design is utilized to set the appropriate values of the algorithms’ parameters and random instances are generated to evaluate the performance of the algorithms. The paper investigates the profitability sensitivity of the problem to parameters and analyzes the effect of the changes in the parameters on the performance of our proposed algorithms. The attained results show the appropriate performance of our algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Computing material volume fractions on a superimposed mesh as applied to Monte Carlo particle transport simulations

Here, we present a newly implemented ray tracing algorithm in OpenMC for efficiently computing material volume fractions on superimposed meshes in complex geometries. By firing rays along each coordinate direction through the geometry, the approach accumulates track-length data in each mesh element, thereby determining the fractional composition of each material. Scaling studies on three different models—a random tetrahedra configuration, the Frascati Neutron Generator ITER dose rate benchmark, and a stellarator design—show excellent parallel performance, with nearly linear speedup on modern multi-threaded and distributed-memory systems. An analysis of the residual error relative to high-resolution reference solutions demonstrated that under optimal conditions it decreases as 1/R, where R is the number of rays fired, making it straightforward to achieve user-prescribed accuracy. This new functionality enables practical, mesh-based approaches for detailed nuclear analyses in production Monte Carlo workflows without resorting to expensive, fully conformal or unstructured meshing.

Monte Carlo↗
DOE OSTI2024

Dynamic control and quantification of active sites on ceria for CO activation and hydrogenation

Ceria (CeO 2 ) is a widely used oxide catalyst, yet the nature of its active sites remains elusive. This study combines model and powder catalyst studies to elucidate the structure-activity relationships in ceria-catalyzed CO activation and hydrogenation. Well-defined ceria clusters are synthesized on planar CeO 2 (111) and exhibit dynamic and tunable ranges of Ce coordination numbers, which enhance their interaction with CO. Reduced ceria clusters (e.g., Ce 3 O 3 ) bind CO strongly and facilitate its dissociation, while near-stoichiometric clusters (e.g., Ce 3 O 7 ) adsorb CO weakly and promote oxidation via carbonate formation. Unlike planar ceria surfaces, supported ceria clusters exhibit dynamic properties and enhanced catalytic activity, that mimic those of powder ceria catalysts. Insight from model studies provide a method to quantify active sites on powder ceria and guide further optimization of ceria catalysts for syngas conversion. This work marks a leap toward model-guided catalyst design and highlights the importance of site-specific catalysis.

03 NATURAL GAS↗
DOE OSTI2017

Adaptive building load control to enable high penetration of solar photovoltaic generation

This paper investigates the ability of a collection of deferrable heating, ventilation and air conditioning (HVAC) loads to directly emulate energy storage devices (ESD), that is, to absorb any low frequency fluctuations in solar generation. We find the optimal number of aggregated HVAC loads to absorb solar fluctuation in the same frequency band based on frequency analysis. To guarantee quality of service in afleet of residential buildings, an optimization problem is formed to compute optimal schedule of the HVAC loads considering temperature comfort band and available solar generation. By minimizing the tracking error between solar generation and total consumption, the proposed method also quantifies the minimum capacity of ESD (battery or fly-wheel) . The simulation results show that the proposed techniques are able to achieve good solar tracking performance as well as obtain a minimal ESD capacity. Therefore, we show that most of the renewable generation can be consumed locally through an intelligent coordination of HVAC loads, their impacts on the grid would be minimal and the required ESD capacity can be minimized.

Dong, Jin↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2018

A Strawman for an HPC PowerStack

The landscape of High-Performance Computing (HPC) is changing as we enter the exascale era and power and energy management are key design points for any next generation of supercomputers. Efficiently utilizing procured power and optimizing performance of scientific applications under power and energy constraints is challenging due to several reasons including dynamic phase behavior, processor manufacturing variability and increasing heterogeneity of node-level components. Extending the scope from the node- and application-level up to the system-level introduces further challenges on top of power-unaware job scheduling, which is known to be NP-hard on its own. While there exists several individual efforts across the community to research automatic techniques for managing power and energy better, the majority of these techniques have been specialized to meet the needs of a specific HPC center or specific optimization goals and provide little support to connect them to each other. Some projects, most notably the PowerAPI efforts [1], discuss interfaces that form a good starting point for full stack integration, but these interfaces still need to be hooked up to the wide range of software components offered by academic partners, developers or vendors. Furthermore, a recent survey conducted by the EE HPC WG concluded that the majority of such techniques have lacked the application-awareness required to achieve the best system performance and throughput. Other observations were that each technique tended to target management of power and energy for a different subset of the site or system hardware and that the different techniques tended to perform management at different (and often conflicting) granularities. Unfortunately, the existing techniques have not been designed to coexist simultaneously on one site and cooperate on management in an integrated manner [2]. The lack of application-awareness, lack of coordinated management across different granularities, and the lack of widely accepted interfaces and consequent limited connectivity between modules, can result in substantially underutilized Watts and FLOPS. To address these gaps, the HPC community needs a holistic stack for power and energy management and none currently exists. In our view, a holistic stack is one that is extensible enough to support the present and anticipated future needs of various different HPC centers, one that achieves best system performance and throughput through application-awareness, one that is designed to coordinate management at different granularities, and one that enables the seamless integration of software components from different developers and vendors. In this seminar, our goal is bring together experts from academia, research laboratories, and industry in order to take stock of existing approaches, design points and power management concepts and requirements at the various participant’s institutions, and to design concepts for a holistic power and energy management stack, which we refer to as the HPC PowerStack. Further, we hope to take steps toward defining the interfaces necessary for providing a complete prototype shared among many groups. The intention is to align development and research efforts across the community so that we may share development resources, avoid duplicating effort, agree on common interfaces and reap the rewards together as a community. The intended final outcome of this collaboration will be a holistic, flexible and extensible concept of a software stack ecosystem that allows us to combine product-grade open-source software components to enable runtime optimization of system power, energy, and performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A Guideline to Mitigate Interfacial Degradation Processes in Solid‐State Batteries Caused by Cross Diffusion

Abstract Diffusion of transition metals across the cathode–electrolyte interface is identified as a key challenge for the practical realization of solid‐state batteries. This is related to the formation of highly resistive interphases impeding the charge transport across the materials. Herein, the hypothesis that formation of interphases is associated with the incorporation of Co into the Li 7 La 3 Zr 2 O 12 lattice representing the starting point of a cascade of degradation processes is investigated. It is shown that Co incorporates into the garnet structure preferably four‐fold coordinated as Co 2+ or Co 3+ depending on oxygen fugacity. The solubility limit of Co is determined to be around 0.16 per formula unit, whereby concentrations beyond this limit causes a cubic‐to‐tetragonal phase transition. Moreover, the temperature‐dependent Co diffusion coefficient is determined, for example, D 700 °C = 9.46 × 10 −14 cm 2 s −1 and an activation energy E a = 1.65 eV, suggesting that detrimental cross diffusion will take place at any relevant process condition. Additionally, the optimal protective Al 2 O 3 coating thickness for relevant temperatures is studied, which allows to create a process diagram to mitigate any degradation with a minimum compromise on electrochemical performance. This study provides a tool to optimize processing conditions toward developing high energy density solid‐state batteries.

Chemistry↗
DOE OSTI2017

Co,N-codoped graphene as efficient electrocatalyst for hydrogen evolution reaction: Insight into the active centre

Co and N co-doped carbon (CNC) material is one of the most promising precious-metal-free catalyst for hydrogen evolution reaction (HER), however, widespread application of CNC will require continuous innovation and optimization of fabrication to maximize electrocatalytic performance, which is always a challenge. Herein, two types of three-dimensional (3D) graphene materials synthesized by one-step of simultaneous doping (Co,N/3DG-1) and two-step of sequential doping (Co,N/3DG-2) respectively, are evaluated and correlated their electrocatalytic activity for HER with experimental parameters. The results indicate that Co,N/3DG-2 exhibits significantly better electrocatalytic activity than Co,N/3DG-1. The structure analysis reveals that Co,N/3DG-2 has more moderate Co-N coordinated number than Co,N/3DG-1. Density functional theory calculations unravels that the equilibrium C and N around Co atom is more favorable to the adsorption and desorption of hydrogen. In conclusion, the results shed new light on the rational design of dual hetero-atom co-doped carbon materials, which may be applicable to other energy conversion and storage systems.

electrocatalyst↗
DOE OSTI2016

SU-F-T-620: Development of a Convolution/Superposition Dose Engine for CyberKnife System

Purpose: Current CyberKnife treatment planning system (TPS) provided two dose calculation algorithms: Ray-tracing and Monte Carlo. Ray-tracing algorithm is fast, but less accurate, and also can’t handle irregular fields since a multi-leaf collimator system was recently introduced to CyberKnife M6 system. Monte Carlo method has well-known accuracy, but the current version still takes a long time to finish dose calculations. The purpose of this paper is to develop a GPU-based fast C/S dose engine for CyberKnife system to achieve both accuracy and efficiency. Methods: The TERMA distribution from a poly-energetic source was calculated based on beam’s eye view coordinate system, which is GPU friendly and has linear complexity. The dose distribution was then computed by inversely collecting the energy depositions from all TERMA points along 192 collapsed-cone directions. EGSnrc user code was used to pre-calculate energy deposition kernels (EDKs) for a series of mono-energy photons The energy spectrum was reconstructed based on measured tissue maximum ratio (TMR) curve, the TERMA averaged cumulative kernels was then calculated. Beam hardening parameters and intensity profiles were optimized based on measurement data from CyberKnife system. Results: The difference between measured and calculated TMR are less than 1% for all collimators except in the build-up regions. The calculated profiles also showed good agreements with the measured doses within 1% except in the penumbra regions. The developed C/S dose engine was also used to evaluate four clinical CyberKnife treatment plans, the results showed a better dose calculation accuracy than Ray-tracing algorithm compared with Monte Carlo method for heterogeneous cases. For the dose calculation time, it takes about several seconds for one beam depends on collimator size and dose calculation grids. Conclusion: A GPU-based C/S dose engine has been developed for CyberKnife system, which was proven to be efficient and accurate for clinical purpose, and can be easily implemented in TPS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Nonequilibrium statistical mechanics and optimal prediction of partially-observed complex systems

Abstract Only a subset of degrees of freedom are typically accessible or measurable in real-world systems. As a consequence, the proper setting for empirical modeling is that of partially-observed systems. Notably, data-driven models consistently outperform physics-based models for systems with few observable degrees of freedom; e.g. hydrological systems. Here, we provide an operator-theoretic explanation for this empirical success. To predict a partially-observed system’s future behavior with physics-based models, the missing degrees of freedom must be explicitly accounted for using data assimilation and model parametrization. Data-driven models, in contrast, employ delay-coordinate embeddings and their evolution under the Koopman operator to implicitly model the effects of the missing degrees of freedom. We describe in detail the statistical physics of partial observations underlying data-driven models using novel maximum entropy and maximum caliber measures. The resulting nonequilibrium Wiener projections applied to the Mori–Zwanzig formalism reveal how data-driven models may converge to the true dynamics of the observable degrees of freedom. Additionally, this framework shows how data-driven models infer the effects of unobserved degrees of freedom implicitly, in much the same way that physics models infer the effects explicitly. This provides a unified implicit-explicit modeling framework for predicting partially-observed systems, with hybrid physics-informed machine learning methods combining both implicit and explicit aspects.

97 MATHEMATICS AND COMPUTING↗