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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Next generation experimental data access at NSLS-II

The NSLS-II network and computing infrastructure has been significantly updated recently. The re-IP process in 2020-2021 enabled the NSLS-II network to be routable to the rest of the BNL campus. Then, standardization of the operating systems and deployment procedures helped to deliver a consistent environment to workstations and servers used by all NSLS-II beamlines. In particular, the RedHat Enterprise Linux 8 was deployed to 700+ machines using the RedHat Satellite infrastructure management product, and all critical services (IOCs, databases, etc.) were migrated to the new OS. NFS users’ home directories are consistent across all of the machines, which eliminates the need for the individual configuration of the user environment on each host. The standard suite of software packages is available to the beamline staff and users, which includes the system packages (deployed via RPM) as well as the conda environments for data acquisition and analysis. Security measures were implemented to comply with the industry standards, which include multi-factor authentication (using Duo), secure screen lock for the beamline machines, and advanced access control to the experimental data that is stored in shared central storage available on all hosts. These major enhancements facilitated sharing the experimental data (currently for a number of selected beamlines, with a plan to extend it to the whole facility in the nearest future) with the users via an externally facing JupyterHub instance. The beamlines keep using the Bluesky data acquisition framework to orchestrate their experiments, and the new infrastructure enabled them to use a next-generation data access library called tiled.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Argon equation of state data to 1 TPa: Shock compression experiments and simulations

Argon is the most abundant noble gas on Earth and its noble, atomic fluid nature makes it an excellent candidate for comparison of experiment and theory at extreme conditions. For this study, we performed a combined computational and experimental study on shock compressed cryogenic liquid argon. Using Sandia's Z machine, we shock compressed liquid argon to 600 GPa and reshock states up to 950 GPa. Laser shock experiments at the Omega Laser facility extend the principal Hugoniot to 1000 GPa and provided temperature data along the principal Hugoniot. The plate impact experiments and laser shock experiments used well-characterized impedance matching standards and demonstrate consistent results between the two platforms over a common range. Density functional theory based molecular dynamics simulations provided additional data on the Hugoniot to 600 GPa. The combined experimental data and simulation results provide constraints on the development of new equation of state models at extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

AtomSets as a hierarchical transfer learning framework for small and large materials datasets

Abstract Predicting properties from a material’s composition or structure is of great interest for materials design. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when dealing with large materials data. However, deep learning models suffer in the small data regime that is common in materials science. Here we develop the AtomSets framework, which utilizes universal compositional and structural descriptors extracted from pre-trained graph network deep learning models with standard multi-layer perceptrons to achieve consistently high model accuracy for both small compositional data (<400) and large structural data (>130,000). The AtomSets models show lower errors than the graph network models at small data limits and other non-deep-learning models at large data limits. They also transfer better in a simulated materials discovery process where the targeted materials have property values out of the training data limits. The models require minimal domain knowledge inputs and are free from feature engineering. The presented AtomSets model framework can potentially accelerate machine learning-assisted materials design and discovery with less data restriction.

Chen, Chi (ORCID:0000000180087043)↗
DOE OSTI2026

SetGo: Metadata Readiness for Scientific AI Datasets

Scientific datasets intended for AI use require both computational readiness for model training and metadata readiness for discovery, sharing, and reuse. The Readiness Engine for Data Integration (REDI) addresses computational readiness, but no corresponding tool evaluates whether a dataset’s metadata are sufficiently complete, governed, and standards-compliant for publication and agent-based consumption. Existing FAIR assessors operate only on published repository records, and no single system covers FAIR compliance, licensing, provenance, governance, reproducibility, and catalog readiness together. We present SetGo, an open-source Python toolkit that assesses and repairs metadata readiness across these six dimensions before a dataset is published or archived. Applied to four scientific corpora, SetGo surfaces deficiencies that general-purpose tools do not detect: ERA5 climate metadata scores 4% on ACDD 1.3 compliance; materials datasets fail OPTIMADE species-definition requirements; and PDB-derived proteomics data carries licensing terms incompatible with standard SPDX identifiers. Guided enrichment raises overall FAIR scores from 52–57% to 81–91%, and a single setgo publish command pushes to Hugging Face Hub, CKAN, or OpenMetadata with ML Commons Croissant 1.0 metadata sidecars. To support interactive and automated workflows, SetGo integrates with coding agents powered by large language models (LLMs) through a /setgo skill that enables natural-language execution of the full assess–enrich–publish loop, with user involvement limited to supplying missing metadata values.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗
DOE OSTI2022

Further improvement and evaluation of nudging in the E3SM Atmosphere Model version 1 (EAMv1): simulations of the mean climate, weather events, and anthropogenic aerosol effects

Abstract. A previous study on the use of nudging in E3SM Atmosphere Model version 1 (EAMv1) had an unresolved issue; i.e., a simulation nudged to EAMv1's own meteorology showed non-negligible deviations from the free-running baseline simulation over some of the subtropical marine stratocumulus and trade cumulus regions. Here, we demonstrate that the deviations can be substantially reduced by (1) changing where the nudging tendency is calculated in the time integration loop of a nudged EAM simulation so as to improve consistency with the free-running baseline and (2) increasing the frequency of the constraining data so as to better capture strong sub-diurnal variations. The fact that modification (2) improves the climate representativeness of the nudged simulations has motivated us to investigate whether the use of newer reanalysis products with higher data frequency can help improve nudged hindcast simulations by better capturing the observed weather events. To answer this question, we present simulations conducted at EAMv1's standard horizontal resolution (approximately 1∘) with nudging towards 6-hourly ERA-Interim reanalysis or 6-hourly, 3-hourly, or hourly ERA5 reanalysis. These simulations are evaluated against the climatology of free-running EAMv1 simulations as well as reanalyses, satellite retrievals, and in situ measurements from the Atmospheric Radiation Measurement user facility. For the 1∘ EAMv1 simulations, we recommend using the relocated nudging tendency calculation and the ERA5 reanalysis at 3-hourly or higher frequency. Simulations used for estimating the anthropogenic aerosol effects often use nudging to help discern signal from noise. The sensitivity of such estimates to the configuration of nudging is investigated in EAMv1, again using the standard 1∘ horizontal resolution. We find that, when estimating the global mean effects, the frequency of constraining data has relatively small impacts, while the choice of nudged variables can change the results substantially. The nudging of air temperature (in addition to horizontal winds) has two non-negligible effects. First, when the constraining data come from reanalysis, the nudging-induced mean bias correction can cause significant changes in the simulated clouds and hence substantially different estimates of the aerosol effects. The impact of the mean bias correction on ice cloud formation has been noted in previous studies and is also seen in EAMv1. For applications like ours, where the preferred configurations of nudging are those capable of providing results consistent with the multi-year free-running simulations, the consequence of the mean bias correction is undesirable. The second important impact of temperature nudging is a significant suppression of adjustments to aerosol forcing, which also causes changes in the estimated aerosol effects. This effect can be seen in simulations nudged to either reanalysis or EAM's own meteorology. These results suggest that nudging horizontal winds but not temperature is a better choice for estimating the anthropogenic aerosol effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Hierarchical Model Reduction Driven by Machine Learning for Parametric Advection-Diffusion-Reaction Problems in the Presence of Noisy Data

Abstract We propose a new approach to generate a reliable reduced model for a parametric elliptic problem, in the presence of noisy data. The reference model reduction procedure is the directional HiPOD method, which combines Hierarchical Model reduction with a standard Proper Orthogonal Decomposition, according to an offline/online paradigm. In this paper we show that directional HiPOD looses in terms of accuracy when problem data are affected by noise. This is due to the interpolation driving the online phase, since it replicates, by definition, the noise trend. To overcome this limit, we replace interpolation with Machine Learning fitting models which better discriminate relevant physical features in the data from irrelevant unstructured noise. The numerical assessment, although preliminary, confirms the potentialities of the new approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Exploring new physics with O(keV) electron recoils in direct detection experiments

Motivated by the recent XENON 1T results, we explore various new physics models that can be discovered through searches for electron recoils in O(keV)-threshold direct-detection experiments. First, we consider the absorption of axion-like particles, dark photons, and scalars, either as dark matter relics or being produced directly in the Sun. In the latter case, we find that keV mass bosons produced in the Sun provide an adequate fit to the data but are excluded by stellar cooling constraints. We address this tension by introducing a novel Chameleon-like axion model, which can explain the excess while evading the stellar bounds. We find that absorption of bosonic dark matter provides a viable explanation for the excess only if the dark matter is a dark photon or an axion. In the latter case, photophobic axion couplings are necessary to avoid X-ray constraints. Second, we analyze models of dark matter-electron scattering to determine which models might explain the excess. Standard scattering of dark matter with electrons is generically in conflict with data from lower-threshold experiments. Momentum-dependent interactions with a heavy mediator can fit the data with dark matter mass heavier than a GeV but are generically in tension with collider constraints. Next, we consider dark matter consisting of two (or more) states that have a small mass splitting. The exothermic (down)scattering of the heavier state to the lighter state can fit the data for keV mass splittings. Finally, we consider a subcomponent of dark matter that is accelerated by scattering off cosmic rays, finding that dark matter interacting though an O(100 keV)-mass mediator can fit the data. The cross sections required in this scenario are, however, typically challenged by complementary probes of the light mediator. Throughout our study, we implement an unbinned Monte Carlo analysis and use an improved energy reconstruction of the XENON 1T events.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Data-Conforming Data-Driven Control: Avoiding Premature Generalizations Beyond Data

Data-driven and adaptive control approaches face the problem of introducing sudden distributional shifts beyond the distribution of data encountered during learning. Therefore, they are prone to invalidating the very assumptions used in their own construction. This is due to the linearity of the underlying system, inherently assumed and formulated in most data-driven control approaches, which may falsely generalize the behavior of the system beyond the behavior experienced in the data. This article seeks to mitigate these problems by enforcing consistency of the newly designed closed-loop systems with data and slowing down any distributional shifts in the joint state-input space. This is achieved through incorporating affine regularization terms and linear matrix inequality constraints to data-driven approaches, resulting in convex semi-definite programs that can be efficiently solved by standard software packages. We discuss the optimality conditions of these programs and then conclude this article with a numerical example that further highlights the problem of premature generalization beyond data and shows the effectiveness of our proposed approaches in enhancing the safety of data-driven control methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

RANS simulations of neutral atmospheric boundary layer flow over complex terrain with comparisons to field measurements

Micro-scale Reynolds-averaged Navier-Stokes (RANS) simulations of the neutral atmospheric boundary layer (ABL) over complex terrain and a comparison of the results with conditionally averaged met-tower data are presented. A robust conditional sampling procedure for the meteorological tower (met-tower) data to identify near-neutral conditions based on a criterion for the turbulence intensity is developed. The conditionally averaged wind data on 14 met-towers are used for the model validation. The ABL flow simulations are conducted over complex terrain which includes a prominent hill using the OpenFOAM-based simulator for on/offshore wind farm applications (SOWFA) with the k-ϵ and the SST k-ω turbulence models. The discretization of the production term in the transport equation for the turbulent kinetic energy (TKE) is modified to greatly reduce the commonly observed nonphysical near surface TKE peak. The driving inflow is generated through an iterative approach using a precursor method to reproduce the measured wind statistics at the reference tower. Both of the RANS models are able to capture the flow behavior windward of the hill. The SST k-ω model predicts more intense flow separation than the k-ϵ model downstream of the steepest sections of the hill. The wind statistics predicted at the location of the met-towers by both of the RANS models are fairly consistent. Overall, the comparisons of the direction, mean, and standard deviation of the wind between the simulations and the tower data show reasonable agreement except for the differences of the mean wind speeds at four met-towers located closer to the main ridge of the hill in a region of strong terrain variations.

17 WIND ENERGY↗
DOE OSTI2021

Added Value for Integrated Marine Energy Data Systems (February 2021)

Launched in 2019, the Portal and Repository for Information on Marine Renewable Energy (PRIMRE) provides centralized access, standardization, community building, and integration of United States (U.S.) databases, tools and codes, and other resources that cover a range of marine energy information. The PRIMRE universe contains a series of Knowledge Hubs that represent data and information on testing of marine energy devices (MHKDR); environmental effects (Tethys); engineering and technical papers (Tethys Engineering); descriptions of marine energy companies and technologies (Marine Energy Projects Database); codes and models (Marine Energy Software); and guidance on testing and measurements (Telesto). Content is added to PRIMRE by applying a set of Guidelines and Best Practices (PRIMRE Guidelines). An aggregate search across the PRIMRE site enables users to find data and information from all the PRIMRE Knowledge Hubs simultaneously, using a single entry-point (PRIMRE Search). In addition to providing access to a range of data and information on marine energy development, testing, and effects, PRIMRE allows for the development of valueadded products and processes that will help move the marine energy industry forward. The PRIMRE team has recently launched two key initiatives in the U.S.-Signature Projects and Lessons Learned. Outputs and outcomes from these two initiatives will be highlighted in this paper. The Signature Projects initiative is intended to bring focus to a selection of ongoing and completed marine energy projects funded by the U.S. Department of Energy's Water Power Technologies Office (WPTO), and to inform the marine energy community of what investigations have been undertaken, what tools are available, and where gaps in information persist. Each Signature Project tags papers, reports, and data from large marine energy research projects, providing easy access and attention to all the output and associated products from each project. The Lessons Learned initiative is intended to ensure that hard-won achievements are recognized and available for those who come later, that missteps and unfortunate outcomes can be prevented in future, and that efficiencies and effective shortcuts can be publicized and used as the marine energy industry moves forward. This initiative builds off the Knowledge Hubs and reaches out to members of the marine energy community, particularly technology developers and researchers, to integrate experience in the development, deployment, assessment, success, challenges while creating this new industry and field of study.

data sharing↗
DOE OSTI2023

Search for Majorana neutrinos in same-sign WW scattering events from pp collisions at $\sqrt{s}=13$ TeV

A search for Majorana neutrinos in same-sign WW scattering events is presented. The analysis uses $\sqrt{s}=13$ TeV proton–proton collision data with an integrated luminosity of 140 fb -1 recorded during 2015–2018 by the ATLAS detector at the Large Hadron Collider. The analysis targets final states including exactly two same-sign muons and at least two hadronic jets well separated in rapidity. The modelling of the main backgrounds, from Standard Model same-sign WW scattering and WZ production, is constrained with data in dedicated signal-depleted control regions. The distribution of the transverse momentum of the second-hardest muon is used to search for signals originating from a heavy Majorana neutrino with a mass between 50 GeV and 20 TeV. No significant excess is observed over the background expectation. The results are interpreted in a benchmark scenario of the Phenomenological Type-I Seesaw model. In addition, the sensitivity to the Weinberg operator is investigated. Upper limits at the 95% confidence level are placed on the squared muon-neutrino–heavy-neutrino mass-mixing matrix element |V μN | 2 as a function of the heavy Majorana neutrino’s mass m N , and on the effective μμ Majorana neutrino mass |m μμ |.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The anomaly of the CMB power with the latest Planck data

Abstract The lack of power anomaly is an unexpected feature observed at large angular scales in the maps of Cosmic Microwave Background (CMB) produced by the COBE, WMAP andPlancksatellites. This signature, which consists in a missing of power with respect to that predicted by the ΛCDM model, might hint at a new cosmological phase before the standard inflationary era.The main point of this paper is taking into account the latestPlanckpolarisation data to investigate how the CMB polarisation improves the understanding of this feature. With this aim, we apply to the latestPlanckdata, both PR3 (2018) and PR4 (2020) releases, a new class of estimators capable of evaluating this anomaly by considering temperature and polarisation data both separately and in a jointly way. This is the first time that the PR4 dataset has been used to study this anomaly. To critically evaluate this feature, taking into account the residuals of known systematic effects present in thePlanckdatasets, we analyse the cleaned CMB maps using different combinations of sky masks, harmonic range and binning on the CMB multipoles.Our analysis shows that the estimator based only on temperature data confirms the presence of a lack of power with a lower-tail-probability (LTP), depending on the component separation method, ≤ 0.33% and ≤ 1.76% for PR3 and PR4, respectively. To our knowledge, the LTP≤ 0.33% for the PR3 dataset is the lowest one present in the literature obtained fromPlanck2018 data, considering thePlanckconfidence mask. We find significant differences between these two datasets when polarisation is taken into account most likely due to a different level of systematics. Especially, the analysis with PR3 data, unlike that with PR4, seems to point towards a lack of power at large scales also for polarisation.Moreover, we also show that for the PR3 dataset the inclusion of the subdominant polarisation information provides estimates that are less likely accepted in a ΛCDM cosmological model than the only-temperature analysis over the entire harmonic-range considered. In particular, at ℓ max = 26, we found that no simulation has a value as low as the data for all the pipelines.

Astronomy & Astrophysics↗
DOE OSTI2021

A natural mechanism for approximate Higgs alignment in the 2HDM

The 2HDM possesses a neutral scalar interaction eigenstate whose tree-level properties coincide with the Standard Model (SM) Higgs boson. In light of the LHC Higgs data which suggests that the observed Higgs boson is SM-like, it follows that the mixing of the SM Higgs interaction eigenstate with the other neutral scalar interaction eigenstates of the 2HDM should be suppressed, corresponding to the so-called Higgs alignment limit. The exact Higgs alignment limit can arise naturally due to a global symmetry of the scalar potential. If this symmetry is softly broken, then the Higgs alignment limit becomes approximate (although still potentially consistent with the current LHC Higgs data). In this paper, we obtain the approximate Higgs alignment suggested by the LHC Higgs data as a consequence of a softly broken global symmetry of the Higgs Lagrangian. However, this can only be accomplished if the Yukawa sector of the theory is extended. We propose an extended 2HDM with vector-like top quark partners, where explicit mass terms in the top sector provide the source of the soft symmetry breaking of a generalized CP symmetry. In this way, we can realize approximate Higgs alignment without a significant fine-tuning of the model parameters. We then explore the implications of the current LHC bounds on vector-like top quark partners for the success of our proposed scenario.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Learning new physics from data: A symmetrized approach

Thousands of person years have been invested in searches for new physics (NP), the majority of them motivated by theoretical considerations. Yet, no evidence of beyond the Standard Model physics has been found. This suggests that model-agnostic searches might be an important key to explore NP, and help discover unexpected phenomena which can inspire future theoretical developments. A possible strategy for such searches is identifying asymmetries between data samples that are expected to be symmetric within the Standard Model. We propose exploiting neural networks (NNs) to quickly fit and statistically test the differences between two samples. Our method is based on an earlier work, originally designed for inferring the deviations of an observed dataset from that of a much larger reference dataset. We present a symmetric formalism, generalizing the original one, avoiding fine-tuning of the NN parameters and any constraints on the relative sizes of the samples. Our formalism could be used to detect small symmetry violations, extending the discovery potential of current and future particle physics experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Uncertainty Quantification Enabled by Automatic Differentiation for Hydrodynamic Simulation of Shock‐to‐Detonation Transition in High Explosives

Quantifying the effects of uncertainty in a reactive burn model on the run-to-detonation time in high explosives (HEs) provides a robust methodology for assessing the probability of an HE failing the IHE qualification standard. Moreover, uncertainty quantification helps evaluate whether the model calibration accurately represents data outside the calibration set. This study uses a specialized hydrodynamic simulation code for modeling detonation to determine the run-to-detonation time of the HE PBX 9502 for various impact velocities. To quickly approximate uncertainties in the model, a surrogate was constructed using a Taylor series expansion centered at the mean of the input parameters. To obtain the sensitivities required for constructing the Taylor series, HYP-percomplex Automatic Differentiation (HYPAD) was implemented. HYPAD is a methodology for infusing existing codes with automatic differentiation capabilities by augmenting variables with one or more imaginary units to compute step-size independent partial derivatives. These derivatives are accurate to machine precision with respect to the implemented numerical algorithm, meaning their accuracy reflects that of the underlying method (e.g., integration or discretization schemes). Using reduced order modeling techniques, the mean and standard deviation of the run-to-detonation time of a shock within PBX 9502 were computed for a number of initial impact velocities. A weighted least squares regression was then performed to obtain a best fit curve and prediction interval for the computed statistics. Historical data points from explosively driven wedge tests were utilized to validate the prediction interval, ensuring its reliability in predicting future outcomes. With this prediction interval and a known safety constraint curve, the most probable point of failure and the probability of failure for the HE PBX 9502 were determined.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Fission TPC FY2020 Report (Mid Q2 FY2021): Preliminary 235 U(n,f)/ 6 Li(n,t)α Cross Section Ratio Analysis & Update on the 239 Pu(n,f) Data Collection

Fission TPC L2 Milestone Description: The fission TPC experimental campaign is in its final stages of collecting high precision (n,f) cross section data aimed at improving our understanding of the 239 Pu fission process. During FY 2019 235 U(n,f)/ 6 Li(n,t) ratio data collection began at WNR/LANSCE. This data is the first step in demonstrating the efficacy of 6 Li(n,t) as a diagnostic standard for a 239 Pu(n,f) ratio measurement. In FY 2020 and FY2021, the NIFFTE Collaboration will analyze 235 U(n,f)/ 6 Li(n,t) data already collected to establish this technique in preparation for 239 Pu(n,f)/ 6 Li(n,t) ratio data. Additionally, the ability to vapor deposit 239 Pu was developed in 2019, greatly improving target quality. As access to experimental facilities allows, 239 Pu/ 235 U and 239 Pu/ 6 Li data will be collected to provide new inputs for evaluation of the 239 Pu(n,f) cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

The Completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: Cosmological Implications from two Decades of Spectroscopic Surveys at the Apache Point observatory

We present the cosmological implications from final measurements of clustering using galaxies, quasars, and Ly$\alpha$ forests from the completed Sloan Digital Sky Survey (SDSS) lineage of experiments in large-scale structure. These experiments, composed of data from SDSS, SDSS-II, BOSS, and eBOSS, offer independent measurements of baryon acoustic oscillation (BAO) measurements of angular-diameter distances and Hubble distances relative to the sound horizon, $r_d$, from eight different samples and six measurements of the growth rate parameter, $f\sigma_8$, from redshift-space distortions (RSD). This composite sample is the most constraining of its kind and allows us to perform a comprehensive assessment of the cosmological model after two decades of dedicated spectroscopic observation. We show that the BAO data alone are able to rule out dark-energy-free models at more than eight standard deviations in an extension to the flat, $\Lambda$CDM model that allows for curvature. When combined with Planck Cosmic Microwave Background (CMB) measurements of temperature and polarization the BAO data provide nearly an order of magnitude improvement on curvature constraints. The RSD measurements indicate a growth rate that is consistent with predictions from Planck primary data and with General Relativity. When combining the results of SDSS BAO and RSD with external data, all multiple-parameter extensions remain consistent with a $\Lambda$CDM model. Regardless of cosmological model, the precision on $\Omega_\Lambda$, $H_0$, and $\sigma_8$, remains at roughly 1\%, showing changes of less than 0.6\% in the central values between models. The inverse distance ladder measurement under a o$w_0w_a$CDM yields $H_0= 68.20 \pm 0.81 \, \rm km\, s^{-1} Mpc^{-1}$, remaining in tension with several direct determination methods. (abridged)

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Group additivity values for entropy and heat capacities of C 2 –C 8 alkanes, alkyl hydroperoxides, and their radicals

Group additivity values for the thermodynamic properties of oxygenated radicals are poorly determined due to the absence of high quality reference data. Here, a set of 58 group additive values (GAV) for the standard entropy and heat capacity of relevance to alkane oxidation is derived from fits to an extensive and accurate database of standard entropies (298.15 K) and heat capacities (300–3000 K) recently calculated with the “STAR-1D” formalism. The 192 species in this database represent the alkanes (RH), alkyl radicals ($\dot{R}$), alkyl hydroperoxides (RO 2 H), alkyl-peroxy (R$\dot{O}$ 2 ) and hydroperoxy-alkyl ($\dot{Q}$OOH) radicals for all of the isomers of C 2 –C 5 alkane fuels and a select number of isomers of C 6 –C 9 species. The STAR-1D thermochemical data for this set of species was previously obtained from a coupling of scaled B2PLYPD3/cc-pVTZ vibrational analyses with scaled ωB97X-D/cc-pVTZ one-dimensional hindered rotor corrections. The 2σ uncertainties in the GAV results relative to the STAR-1D data set are 2.4 cal K –1 mol –1 for the entropies and at most 2.0 cal K –1 mol –1 for the heat capacities in the temperature range 500–800 K. The 2σ fitting uncertainties in the heat capacity gradually reduce at higher temperatures reaching a value of 0.8 cal K –1 mol –1 at 2000 K decreasing to only 0.5 cal K –1 mol –1 at 3000 K. The high degree of accuracy for the GAV representations is obtained through the introduction of various new group terms, together with the re-optimization of existing group terms. Among the full set of 58 GAV terms, 25 include non-next-nearest neighbor interactions (NNI) and β-corrections. The updated GAVs can be applied in the prediction of entropies and heat capacities for a wide range of hydrocarbons and hydroperoxide species and their radicals, which is important to the accurate prediction of fuel reactivity at low-temperatures in the range 600–1000 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗