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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Implementation of new mixture rules has a substantial impact on combustion predictions for H 2 and NH 3

Complex-forming reactions comprise a substantial fraction of all important combustion reactions and are central to combustion behavior. Despite being often called “pressure-dependent” reactions, their rate constants depend on not only the pressure but also the composition. While modern combustion codes allow arbitrarily high accuracy in treating pressure dependence, recent work has consistently demonstrated dramatic failures of essentially all available treatments of mixture dependence. In situations where mixture dependence is treated at all, it is inevitably treated through specification of pressure-dependent rate constants for a set of pure bath gases, which are then combined to estimate the rate constant in a mixture via a “mixture rule.” While there had been a generally unquestioning confidence in these mixture rules, they had, in reality, been scarcely tested until the last decade, when comparisons against master equation calculations revealed order-of-magnitude errors for important pressure-dependent reactions. New mixture rules, based on the reduced pressure, have recently been proposed and shown to reproduce master equation calculations for broad classes of complex-forming reactions very accurately. Here, in this work, we present an implementation of one such new mixture rule (“LMR-R”) in Cantera and then use it to enable simulations that use new high-accuracy ab initio data for individual bath gases (for the first time, since codes previously could not accommodate the complex bath gas dependence). Demonstrations focus on combustion of H 2 and NH 3 , where (1) high-accuracy ab initio data are available and (2) the impact is expected to be large due to the high fractions of efficient colliders (e.g., H 2 O and NH 3 ) in the burned and unburned gases. Indeed, we find the impact of this treatment to be substantial and may explain previous modeling difficulties for these important carbon-free fuels, particularly for NH 3 , whose extraordinarily high third-body efficiency (~20) is often omitted from kinetic models.

Ammonia↗
DOE OSTI2021

A Bayesian Framework for Milling Stability Prediction and Reverse Parameter Identification

This paper describes a physics-guided Bayesian framework for identifying the milling stability boundary and system parameters through iterative testing. Prior uncertainties for the parameters are identified through physical simulation and literature reviews, without physical testing of the actual milling system. Those uncertainties are then propagated to the stability map using a physics-based stability model, which is used to suggest a test point. The uncertainties are updated based on the new information acquired from the cutting test to form a new probability distribution, called the posterior. Finally, the posterior are compared to measured values for the stability boundary and system parameters to evaluate the approach. Based on experimental observations, the advantages and disadvantages of using a physics-guided model are discussed.

Cornelius, Aaron↗
DOE OSTI2021

Theoretical Prediction and Interpretation of 237 Np Mössbauer Isomer Shifts

Different theoretical approaches for the calculation of 237 Np Mössbauer isomer shifts are investigated. The traditional contact density route is compared to a previously proposed alternative approach that uses energy derivatives with respect to the nuclear radius. Both approaches yield similar results as long as suitable basis sets augmented with large exponents and relativistic methods are used. Density functional theory (DFT) calculations do not show a strong dependency of the 237 Np isomer shift on the chosen functional. Wavefunction calculations show that dynamic electron correlation can be important when covalent bonding influences the isomer shift. Effects from spin–orbit coupling are small. The isomer shifts of ionic solids and Np(III) organometallic complexes are largely governed by the oxidation state of Np. Isomer shifts of organometallic Np(IV) complexes are strongly affected by donation bonding. Furthermore, detailed analysis of the wavefunction results with different active spaces demonstrates that correlation among the outer core Np and occupied ligand frontier orbitals contributes significantly to isomer shifts of Np(IV) compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tendencies of Soil Microbial NO Emissions During HI‐SCALE as Predicted by a Nitrification/Denitrification Scheme

Many atmospheric chemical processes, including the formation of secondary organic aerosol (SOA), are strongly modulated by the reactions of NO and NO 2 (NO x ). Though NO x is controlled by anthropogenic emissions near urban areas, in rural areas soil microbes can be a significant contribution to NO emission globally. The relative rates of emissions of different nitrogen-containing species (e.g., NO, N 2 O, HONO, and N 2 ) are strong functions of soil properties such as temperature, moisture content, pH, and soil carbon and nitrogen pools. However, typical large-scale biogeochemical models either express these emissions simplistically, or not at all. Here we investigate the potential impact of soil NO emissions on atmospheric chemistry and SOA formation over regional and monthly time scales, specifically the 2016 spring and summer Intensive Observational Periods (IOPs) of the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystems (HI-SCALE) field campaign. We implement the soil NO nitrification/denitrification parameterization of Rasool et al. (2019) into the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem), supplemented by a 1-km soil moisture analysis. We then simulate both IOPs over the U.S. Great Plains, evaluating against ground stations and flight data. We show that soil NO emissions can account for a large fraction of total NO x and locally increase O 3 concentrations by up to 25%, while alleviating negative biases of gases and aerosols toward observations. Soil moisture and temperature changes between IOP1 and IOP2 lead to overall differences in emissions, but with large regional variability due to heterogeneous surface characteristics.

Atmoshpheric Chemistry↗
DOE OSTI2021

Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

Abstract Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe–O, Mg–O, and Fe–Mg binary systems under pressure have been investigated, there are still very few studies of the Fe–Mg–O ternary system at relevant Earth’s core and super-Earth’s mantle pressures. Here, we use the adaptive genetic algorithm (AGA) to study ternary Fe x Mg y O z phases in a wide range of stoichiometries at 200 GPa and 350 GPa. We discovered three dynamically stable phases with stoichiometries FeMg 2 O 4 , Fe 2 MgO 4, and FeMg 3 O 4 with lower enthalpy than any known combination of Fe–Mg–O high-pressure compounds at 350 GPa. With the discovery of these phases, we construct the Fe–Mg–O ternary convex hull. We further clarify the composition- and pressure-dependence of structural motifs with the analysis of the AGA-found stable and metastable structures. Analysis of binary and ternary stable phases suggest that O, Mg, or both could stabilize a BCC iron alloy at inner core pressures.

Wang, Renhai↗
DOE OSTI2023

Predicting chronic postsurgical pain: current evidence and a novel program to develop predictive biomarker signatures

Chronic pain affects more than 50 million Americans. Treatments remain inadequate, in large part, because the pathophysiological mechanisms underlying the development of chronic pain remain poorly understood. Pain biomarkers could potentially identify and measure biological pathways and phenotypical expressions that are altered by pain, provide insight into biological treatment targets, and help identify at-risk patients who might benefit from early intervention. Biomarkers are used to diagnose, track, and treat other diseases, but no validated clinical biomarkers exist yet for chronic pain. To address this problem, the National Institutes of Health Common Fund launched the Acute to Chronic Pain Signatures (A2CPS) program to evaluate candidate biomarkers, develop them into biosignatures, and discover novel biomarkers for chronification of pain after surgery. This article discusses candidate biomarkers identified by A2CPS for evaluation, including genomic, proteomic, metabolomic, lipidomic, neuroimaging, psychophysical, psychological, and behavioral measures. Acute to Chronic Pain Signatures will provide the most comprehensive investigation of biomarkers for the transition to chronic postsurgical pain undertaken to date. Data and analytic resources generatedby A2CPS will be shared with the scientific community in hopes that other investigators will extract valuable insights beyond A2CPS’s initial findings. This article will review the identified biomarkers and rationale for including them, the current state of the science on biomarkers of the transition from acute to chronic pain, gaps in the literature, and how A2CPS will address these gaps.

60 APPLIED LIFE SCIENCES↗