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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Binary and Ternary Colloidal Cu–Sn–Te Nanocrystals for Thermoelectric Thin Films

Recent advances in copper chalcogenide-based nanocrystals (NCs), copper sulfide, and copper selenide derived nanostructures, have drawn considerable attention. However, reports of crystal phase and shape engineering of binary or ternary copper telluride NCs remain rare. Here, a colloidal hot-injection approach for producing binary copper/tin telluride, and ternary copper tin telluride NCs with controllable compositions, crystal structures, and morphologies is reported. Here, the crystal phase and growth behavior of these tellurides are systematically studied from both experimental and theoretical perspectives.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Physicochemical evolution of uranium nitride kernel microstructure with varying carbon distribution for advanced TRISO fuel forms

Uranium nitride (UN) has emerged as a fuel candidate for advanced nuclear reactor concepts due to its superior uranium density, thermal conductivity, and high melting temperature. However, the fabrication route for converting UO 2 to UN is complex and difficult to standardize. Although the chemistry of this conversion process is well-studied, more insight into the physicochemical dynamics of this conversion using advanced characterization techniques can help further our understanding of this material system. This work leveraged thermogravimetric analysis (TGA), X-ray diffraction (XRD), and nondestructive 3D X-ray computed tomography (XCT) to characterize dynamic microstructural changes in the UO 2 → UCO → UN fabrication pathway for two kernels with a varying carbon distribution in the starting composition. TGA and XRD were used to quantify changes in the mass, density, and chemical composition of the two kernels, while three-dimensional image processing and segmentation of XCT data were used to quantify the volume, surface area, and spatial distribution of features within each kernel for multiple steps along the fabrication pathway. The analysis indicates distinct differences between the two kernels that are correlated to downstream conversion efficiency. In conclusion, this work is among the first to perform 3D quantification of physicochemical evolution during UN conversion, providing quantitative correlation between processing, properties, and expected fuel performance.

Nuclear fuel↗
DOE OSTI2025

Dissolved CO 2 Modulates the Electrochemical Capacitance on Gold Electrodes

The presence of CO 2 at an electrified interface between an aqueous electrolyte and a metal electrode is the prerequisite for many electrochemical CO 2 capture technologies. To understand the behavior of dissolved CO 2 at an aqueous electrified interface, we characterized the electrochemical interface of planar gold electrodes with cyclic voltammetry, electrochemical impedance spectroscopy (EIS), electrochemical surface plasmon resonance (EC–SPR), and attenuated total reflectance surface-enhanced infrared spectroscopy (ATR–SEIRAS). Under all investigated conditions, we observed a decrease in the electrochemical capacitance upon saturation of the electrolyte with CO 2 , as compared to an electrolyte saturated with Ar. EIS and EC–SPR showed that this capacitance reduction was also potential dependent: it reached a minimum near the point of zero charge and became more significant as the applied potential moved further away from the point of zero charge. Hybrid quantum–classical simulations of the gold/aqueous electrolyte interface indicate that bicarbonate decreases the capacitance and modifies the composition of the electric double layer. In addition to the binding of bicarbonate under positive bias, we propose that molecular CO 2 can be induced by applied potential to concentrate in the diffuse layer of the electric double layer, leading to a reduction in the electrochemical capacitance under both negative and positive bias. Furthermore, this work advances the understanding of non-Faradaic effects of dissolved CO 2 at aqueous electrified interfaces of relevance for electrochemical CO 2 capture.

25 ENERGY STORAGE↗
DOE OSTI2025

Radiation Effects on the Performance of Advanced Sulfur Monochloride Chlorination Processes

Advanced sulfur chloride-based chlorination technologies are being developed to enable efficient recycling of aluminum and zirconium-based materials used in the nuclear industry. However, the impacts of ionizing radiation on the performance of these sulfur chloride compounds are not well established, despite this being critical knowledge for assessing their feasibility and longevity under envisioned process conditions. Here, in the present article, we report on the effects of cobalt-60 gamma irradiation (≤ 5 MGy) on the aluminum alloy 6061 (AA6061-T6) chlorination yield in sulfur monochloride (S 2 Cl 2 ). Our findings indicate that, compared to nonirradiated solvent, radiation-induced changes in the chemical composition of S 2 Cl 2 —identified using Raman spectroscopy—afford an additional, dose-dependent exothermic process prior to the chlorination reaction’s typical thermodynamic behavior. We attribute this new process to reactions involving aluminum species (metal, oxide, or [oxy]hydroxides) and sulfur dichloride (SCl 2 ), an S 2 Cl 2 radiolysis product that accumulates with absorbed gamma dose, but is absent following an AA6061-T6 chlorination study. Despite the exothermicity of this new process, the overall yield of chlorination decreased with increasing preirradiation dose. Consequently, the chemical reactivity, specificity (aluminum metal vs aluminum passivation and corrosion layer constituents), and byproducts of SCl 2 must be more thoroughly evaluated to support the continued development of advanced S 2 Cl 2 chlorination technologies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Persistence of soil organic carbon caused by functional complexity

Soil organic carbon management has the potential to aid climate change mitigation through drawdown of atmospheric carbon dioxide. To be effective, such management must account for processes influencing carbon storage and re-emission at different space and time scales. Achieving this requires a conceptual advance in our understanding to link carbon dynamics from the scales at which processes occur to the scales at which decisions are made. Here, we propose that soil carbon persistence can be understood through the lens of decomposers as a result of functional complexity derived from the interplay between spatial and temporal variation of molecular diversity and composition. For example, co-location alone can determine whether a molecule is decomposed, with rapid changes in moisture leading to transport of organic matter and constraining the fitness of the microbial community, while greater molecular diversity may increase the metabolic demand of, and thus potentially limit, decomposition. This conceptual shift accounts for emergent behaviour of the microbial community and would enable soil carbon changes to be predicted without invoking recalcitrant carbon forms that have not been observed experimentally. Finally, functional complexity as a driver of soil carbon persistence suggests soil management should be based on constant care rather than one-time action to lock away carbon in soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The Artificial Intelligence Ontology: LLM-Assisted Construction of AI Concept Hierarchies

The Artificial Intelligence Ontology (AIO) is a systematization of artificial intelligence (AI) concepts, methodologies, and their interrelations. Developed via manual curation, with the additional assistance of large language models (LLMs), AIO aims to address the rapidly evolving landscape of AI by providing a comprehensive framework that encompasses both technical and ethical aspects of AI technologies. The primary audience for AIO includes AI researchers, developers, and educators seeking standardized terminology and concepts within the AI domain. We use the term “branches” for classes, and their subclasses, in our ontology that are subclasses of owl:Thing. AIO contains eight branches: Bias, Layer, Machine Learning Task, Mathematical Function, Model, Network, Preprocessing, and Training Strategy, each designed to support the modular composition of AI methods and facilitate a deeper understanding of deep learning architectures and ethical considerations in AI. AIO uses the Ontology Development Kit (ODK) for its creation and maintenance, with its content being more easily updated through AI-driven curation support. This approach not only ensures the ontology's relevance amidst the fast-paced advancements in AI but also significantly enhances its utility for researchers, developers, and educators by simplifying the integration of new AI concepts and methodologies. The ontology's utility is demonstrated through the annotation of AI methods data in a catalog of AI research publications and the integration into the BioPortal ontology resource, highlighting its potential for cross-disciplinary research. The AIO ontology is open source and is available on GitHub ( https://w3id.org/aio/ ) and BioPortal ( https://bioportal.bioontology.org/ontologies/AIO ).

Joachimiak, Marcin P. [Biosystems Data Science Dep↗
DOE OSTI2024

Developing Materials for High-Energy-Density Solid State Li-S Batteries

Solid-state lithium-sulfur batteries are considered to be the next-generation power source for vehicle applications due to their high energy density (up to 3 times more than current Li-ion) and low cost of sulfur (100 times less than conventional cobalt oxide). However, issues with solid-state electrolyte stability, conduction pathways in the sulfur cathode, and the interface between solid-state electrolyte and sulfur cathode must be solved in order to allow commercialization. This project demonstrates the creation of new, advanced materials which overcome these inherent issues. Current approaches based on polymer or liquid electrolyte with additives have been able to improve stability at the cost of efficiency. In contrast, by creating new hybrid materials it is possible to achieve both stability and efficiency. We developed a novel sulfide-based solid electrolyte, a sulfur-carbon composite cathode, and explored various additives to stabilize the interface of solid electrolyte and cathode. After the desired properties were achieved, these materials were integrated into a high-performance solid-state battery, bringing low-cost high-energy solid-state lithium-sulfur batteries one step closer to reality.

25 ENERGY STORAGE↗
DOE OSTI2026

Irradiation of UC1+x kernels using the MiniFuel vehicle: Microstructure, phase analysis, and initial post-irradiation examination

Uranium carbide is a candidate fuel form for a wide range of advanced reactors, including larger Generation IV reactors as well as small modular reactors and microreactors. However, its commercial deployment timeline faces challenges via traditional qualification approaches. To address this issue, an accelerated fission rate irradiation test was performed to collect basic fuel performance data to inform fuel performance models and potential future integral tests. Hyperstoichiometric UC (UC1+x) kernels were irradiated in the High Flux Isotope Reactor using the MiniFuel irradiation vehicle. The test matrix spanned two temperature regimes (700 °C and 800 °C) and burnup levels (1.8 % FIMA and 2.8 % FIMA). Between 21 and 63 kernels were tested at each unique temperature and burnup condition. As-fabricated microstructural analysis revealed a multiphase composition with UC, UC2, UC2−y, and U-C-O bearing phases for the irradiated kernels. Following irradiation, fission gas release, swelling, and microstructures were analyzed. Measured fission gas release was below 5 % for all irradiation conditions, reaching a maximum at the highest temperature and burnup condition. A binary swelling response was observed; the lower burnup and temperature conditions resulted in negligible swelling, but the higher burnup and temperature conditions produced significant anisotropic swelling and densification in a subset of kernels. The basic microstructural exams of kernels following irradiation were not capable of showing a correlation between kernels that exhibited excessive swelling and those that did not. Characterization of a subset of samples using the Advanced Photon Source and more detailed microstructural examination of unirradiated kernels revealed that a subset of kernels contained very high UC2 phase fractions. The anomalous swelling response is hypothesized to have been driven by this chemical variation. The results of this irradiation highlight the potential of accelerated fission rate irradiation testing to explore such behaviors and inform the development of fuel specifications.

Adorno Lopes, Denise [ORNL] (ORCID:000900023705987↗
DOE OSTI2019

Validation of Wichner Predictive Model for Chronic Oxidation by Moisture of Nuclear Graphite

This document reports the results of multi-year extensive research on chronic oxidation of nuclear graphite by traces of moisture that might be present in the helium coolant of high-temperature gas-cooled reactors (HTGRs). The research focuses on four grades of nuclear graphite that are considered potential candidates for component fabrication in advanced nuclear reactors. The four grades are (1) PCEA (medium-fine grain, extruded, manufactured by GrafTech Inc., USA); (2) NBG-17 (medium-fine grain, vibrationally molded, manufactured by SGL Carbon, Germany/France); (3) IG-110 (microfine grain, isostatically molded, manufactured by Toyo Tanso, Japan); and (4) 2114 (microfine grain, isostatically pressed, manufactured by Mersen, USA). The experimental part of this research comprised three objectives that were consistently pursued for each graphite material: (1) accelerated oxidation tests in well-controlled conditions (temperature, gas composition) and analysis of chemical kinetic models and of their parameters for each graphite grade; (2) measurements of water vapor transport rates from H 2 O/He mixtures through thin graphite slabs for estimation of the water effective diffusivity specific to each material; (3) controlled oxidation of graphite specimens in H 2 O/He mixtures and characterization of the effects of oxidation temperatures on the density profiles of oxidized layers. These three groups of experimental results were interpreted using the model developed by Wichner et al. for predicting the penetration depth of oxidants (moisture or oxygen) as a function of oxidation conditions. Basically, starting from the kinetic and transport properties of each graphite grade, the ultimate goal was predicting the stable density profile in the oxidized layer and its dependence on the oxidation temperature. The profiles obtained this way were then compared against direct observations of oxidized layers in specimens obtained in well-controlled oxidation conditions. The general agreement between predictions and observations validated the general applicability of the Wichner model. The results obtained in this project were presented at annual Department of Energy–Advanced Reactor Technologies program reviews and at specialist meetings and conferences and were published in Oak Ridge National Laboratory (ORNL) reports and in professional journals. The results published in 2018 had an immediate impact in 2019, when a group from three US universities used ORNL kinetic data as input information in a complex simulation of chronic oxidation by moisture using the same graphite grades during long-time operation in a modular high-temperature gas-cooled reactor. Their conclusion, in line with the conclusions obtained at the end of this project, was that chronic graphite oxidation by moisture during normal operation conditions of an HTGR will be limited to a thin surface layer of graphite blocks at the reactor bottom, where the highest temperatures are. That will not affect the integrity of graphite components and reactor safety, provided the impurity concentration in the helium coolant is rigorously controlled and maintained at the design specifications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Bridging Structural and Chemical Insights: Integrating In Situ Electron Microscopy and X-ray Spectroscopy for Catalysis Research

Environmental transmission electron microscopy probes the local structure, composition, and chemistry of materials under gas environments, while ambient-pressure X-ray photoelectron spectroscopy provides ensemble chemical and electronic structure information in gaseous conditions. Both techniques utilize similar differential pumping schemes to mitigate electron scattering by the gas phase, allowing for unique opportunities to correlate gas–surface interactions across comparable pressure ranges. Their integration has advanced the understanding of various catalytic reactions, including the water–gas-shift reaction, CO oxidation, and surface passivation dynamics. In conclusion, this Mini-Review discusses their methodological advancements, challenges, and potential for further integration with other in situ techniques to address complex catalytic phenomena and guide catalyst design.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Constitutive and inducible oleoresin defenses share genetic architectures and mechanisms in Pinus taeda

The oleoresin defense system of loblolly pine (Pinus taeda) protects trees from insects and pathogens and is an important source of renewable biofuels and chemicals, but the genetic basis of oleoresin production is poorly understood. We characterized the genetic architecture of oleoresin flow, resin canal number, stem wood terpene content, and monoterpene composition in two clonal populations of P. taeda. We used quantitative genetic analyses, genome-wide association studies (GWASs), multiplex network learning, and gene expression profiling to elucidate shared gene networks underlying defense traits and to identify high-quality candidates for breeding and engineering loblolly pine. Genetic analyses revealed polygenic inheritance and trait-to-trait correlations provide strong evidence for shared genes regulating constitutive and induced oleoresin flow. We identified 236 single nucleotide polymorphisms associated with oleoresin flow, resin canal number, and terpene composition and highlight candidate genes likely involved in terpene biosynthesis, cambial meristem reprogramming, and pathogen perception and immune signaling. Fourteen GWAS candidates were methyl jasmonate-responsive in tissues where resin canals initiate and terpene production occurs. Integrating quantitative genetics, GWAS, gene expression, and multiplex network analyses enabled the prioritization of high-quality candidate genes. This work advances the development of more resilient loblolly pine optimized for ecological performance, renewable chemical, and biofuel production.

genome-wide association study↗
DOE OSTI2025

Commercial Fleet Level Emissions and Energy Tracker (COFLEET) v1.0

This tool generates the latest US commercial vehicle fleet composition and operational characteristics using 2021 US VIUS data and assess the fleetwide energy and emission outcomes. The emission rates for commercial trucks and default fleet composition are collected from the U.S. EPA's MOtor Vehicle Emission Simulator (MOVES4). The 2021 US VIUS data is applied to generate fleet characteristics such as the long-haul fraction and the vehicle mileage accumulation rate. The tool also provides fleet turnover and emission forecasts under various forecasted fleet electrification scenarios. This tool helps policymakers and practitioners advance the commercial fleet generation for emission models. This study also provides some sample datasets for state and local transportation/air quality agencies to test, which can reduce the estimation bias associated with using MOVES default fleets.

Xu, Xiaodan [Lawrence Berkeley National Laboratory↗
DOE OSTI2021

Microstructure Investigation and Mechanical Properties of Coated Zircaloy Cladding

Accident Tolerant Fuel concepts have been developed and tested in diverse research programs presently around the world. Industry teams have developed proprietary coating compositions and geometries, but significant knowledge gaps exist in terms of the resulting properties of the coating and the cladding and how those components impact each other in reactor conditions. Furthermore, the national laboratory and university teams currently studying the industry concepts are limited in their ability to freely disseminate and discuss results obtained on commercial coatings. The Advanced Fuels Campaign is therefore working to develop an understanding of ‘generic’ coatings applied to commercial nuclear cladding alloys free of these constraints. This milestone report provides insights in the microstructure of a 7-micrometer Cr coating on Zircaloy-2 and a 5- micrometer coating on Zry-4 as reference materials. SEM and TEM methods were utilized to describe and identify the interface, while nanoindentation was used to determine hardness and E-Moduli of coating and cladding material. This milestone summarizes the acquired knowledge to build a necessary verified foundation for future simulation and qualification efforts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

2024 IUFRO Tree Biotechnology Conference (Aug 4-8, 2024)

The 2024 IUFRO Tree Biotechnology Conference is the biennial meeting on genomics, molecular biology, and biotechnology of forest trees, associated with the IUFRO Working Party 2.04.06. This year's meeting was held in Annapolis, MD, USA from August 4th to 8th and was hosted by Yiping Qi (University of Maryland), Edward Eisenstein (University of Maryland), Gary Coleman (University of Maryland), and Heather Coleman (Syracuse University). The conference covered seven topics over the course of five days: 1) Biological and ecological insights from OMICS, 2) Advancing technologies for targeted trait manipulation and acceptability to diverse tree species, 3) Genes, development, and physiology, 4) Translating genomics and biotechnology to practice, 5) Trees in a changing world, 6) Genetic and phenotypic diversity for breeding and genomic selection, and 7) Biotechnology for biomaterials and bioeconomy. In addition to the sessions, there were two plenary sessions, provided by John Ralph (University of Wisconsin) and Tanja Pyrhäjärvi (University of Helsinki). The meeting celebrated the second awardees of the newly created IUFRO WG 2.04.06 Award: Excellence in Forest Molecular Biology and Genomics, which was presented to Chung-Jui (C.J.) Tsai (University of Georgia). Greg Goralogia (Oregon State University) was the recipient of the associated Early Career Award. The scientific presentations at the conference highlighted cutting-edge advancements in many facets of forest biotechnology research, including applications of genomic selection in forest genetics and breeding, the use of genetic editing, tree physiology, stress response, molecular breeding, wood development, "omics" technologies, and the social and economic impacts of genetically modified (GM) trees. Scientific take homes from the meeting include the power of NMR to dissect the composition of lignin, the genomic diversity of forest trees that has enormous potential for tree improvement and the integration of systems biology with climate and geographical data. The conference attracted a mix of students (25), postdoctoral fellows (32), and scientists from academia (66) and industry (18). In all, the conference was attended by 141 registered participants, representing 20 countries that participated in 23 invited lectures (including 6 'early-career' keynotes), 27 voluntary talks and 61 poster presentations. Support for the conference was drawn from a wide variety of Academia, Industry, and Government sources, and included financial support from several tree improvement companies. Overall, the conference was a great success, providing an exceptional mix of science and social activities in a relaxed and collegial atmosphere. More information about the meeting can be found at treebiotech.org. The next meeting will be held in Stellenbosch, South Africa, in 2026, hosted jointly by Zander Myburg, Dave Drew (University of Stellenbosch,) and Sanushka Naidoo (University of Pretoria, FABI).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Bonding Environments and Radiation Stabilities of Phosphate Glasses

This report is a summary of some key take-aways presented during the Phosphate Round Table Workshop held in 2020, which was led by PNNL and ANL and funded by DOE-NE. Phosphate glasses have a wide range of commercial and industrial uses due to their unique optical, chemical, and physical properties. They are a candidate material for use as an advanced waste form matrix for immobilizing radioactive waste due to their unique ability to immobilize high fractions of alkali- and sulfur-rich streams in chemically durable glasses. This literature review provides an overview of the structure of phosphate glasses, waste-form related properties of interest (e.g., chemical durability and radiation stability), a summary of how specific composition ratios affect chemical durability (e.g., [Fe]/[P] ratio, [O]/[P] ratio, Fe 2+ /Fe 3+ ratio), as well different ways that phosphate glasses can be affected by radiation. All of these are of interest to the waste form community as phosphate glasses, primarily Fe-P-O glasses, are investigated for usage in immobilizing various types of nuclear waste including U.S. legacy wastes as well as a method for treating salt-based high-level wastes from molten salt reactors and pyroprocessing of used nuclear fuels.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Atmospheric Escape From TOI-700 d: Venus versus Earth Analogs

The recent discovery of an Earth-sized planet (TOI-700 d) in the habitable zone of an early-type M-dwarf by the Transiting Exoplanet Survey Satellite constitutes an important advance. In this Letter, we assess the feasibility of this planet to retain an atmosphere – one of the chief ingredients for surface habitability – over long timescales by employing state-of-the-art magnetohydrodynamic models to simulate the stellar wind and the associated rates of atmospheric escape. We take two major factors into consideration, namely, the planetary atmospheric composition and magnetic field. In all cases, we determine that the atmospheric ion escape rates are potentially a few orders of magnitude higher than the inner Solar system planets, but TOI-700 d is nevertheless capable of retaining a 1 bar atmosphere over gigayear timescales for certain regions of the parameter space. The simulations show that the unmagnetized TOI-700 d with a 1 bar Earth-like atmosphere could be stripped away rather quickly (< 1 gigayear), while the unmagnetized TOI-700 d with a 1 bar CO 2 -dominated atmosphere could persist for many billions of years; we find that the magnetized Earth-like case falls in between these two scenarios. We also discuss the prospects for detecting radio emission of the planet (thereby constraining its magnetic field) and discerning the presence of an atmosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Scale Up of High-Performance REBCO Tapes in a Pilot-Scale Advanced MOCVD Tool With In-Line 2D-XRD System

We have reported the development of an Advanced Metal-Organic Chemical Vapor Deposition (AMOCVD) method featuring ohmic heating of the substrate for REBCO film growth, direct tape temperature monitoring, and laminar precursor flow. This A-MOCVD method has been used to fabricate 4 – 5 m thick film REBCO tapes with record high performance: critical currents exceeding 8700 A/12 mm at 30 K, 3 T; and engineering current density of 5200 A/mm 2 at 4.2 K, 15 T. Recently, we constructed a pilot-scale reel-to-reel A-MOCVD system to scale up the technology to long tapes. Preliminary batches of tapes exhibit consistent performance and good uniformity along the length. An in-line 2D X-ray Diffraction (XRD) system has been integrated into the pilot A-MOCVD tool to monitor the REBCO texture and composition, RE 2 O 3 content, and the dimensions of BaMO 3 (BMO, M=Zr,Hf) nanorods that act as artificial pinning centers. Specifically, the streaking angle between REBCO (103) and BZO (101) has been found to correlate well with (Ba+M)/Cu of the film, lift factor in critical current over a range of temperatures and magnetic fields, and the size of the BMO nanorods. Furthermore, the in-line 2D-XRD is expected to serve as a valuable quality measuring tool supporting realtime feedback control for the process to yield uniform and consistent manufacturing of high performance REBCO tapes by Advanced MOCVD.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Rapid Construction of Validated Chemistry Models for Advanced Biofuels (Co-Optima Final Report)

Computer methods were developed and demonstrated that make it possible to predict the combustion and pyrolysis chemistry of proposed biofuels, even before the biofuels are ever manufactured or experimentally tested. The methods are based on first-principles calculations of reaction rates and equilibria. A large number of complicated calculations are required, so we developed a computer workflow that automates many of the steps. With the chemical structure of the biofuel and the system conditions (temperature, pressure, compositions, etc.) as the input, the computer methods can construct a detailed kinetic model with refined parameters without intense human intervention. The automation of model construction makes it practical for a single engineer to make the predictions in a reasonable time period. The accuracy of the computer predictions was tested by measuring the time-profiles of various reaction intermediates (carbon monoxide, carbon dioxide, water, formaldehyde, methane, and ethylene) formed as the biofuels pyrolyze or ignite using sophisticated laser shock tube methods. Several biofuels, including methyl propyl ether, cyclopentanone, butyl acetate isomers, etc., were carefully studied to demonstrate the validity of the proposed computational and experimental methodology. This research project opens up the possibility for assessing some proposed biofuels on the computer without expensive experimental campaigns. The new computer methods are open source and well-documented, allowing a knowledgeable modeler to easily access the developed methods and implement them in their work routine. Moreover, they are also convenient and powerful, promising for developing the fuel chemistry models needed for use in engine simulators, facilitating co-optimization of new engine designs with new fuels.

09 BIOMASS FUELS↗