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Results for “AMMONIA”

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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K

Hydrogen abstraction from NH 3 by OH to produce H 2 O and NH 2 — an important reaction in combustion of NH 3 fuel — was studied with a theoretical approach that combines high level quantum chemistry and advanced chemical kinetics methods. Thermal rate constants calculated from first principles agree well (within 5 to 20%) with available experimental data over a temperature range that extends from 200 to 2500 K. Here, quantum mechanical tunneling effects were found to be important; they lead to a decided curvature and non-Arrhenius behavior for the rate constant.

13 HYDRO ENERGY↗
DOE OSTI2021

van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube

In this work, we extend the damped Zaremba-Kohn model (dZK) for long-range dispersion interaction between a molecule and a planar surface to molecules adsorbed on a curved cylindrical surface, and employ this extended model as an additive correction to the semilocal density functionals PBE (Perdew-Burke-Ernzerhof) and SCAN (strongly constrained and appropriately normed). The resulting PBE+vdW (van der Waals)-dZK and SCAN+vdW-dZK are applied to two systems, NH3 and NO2 molecules adsorbed on a single-wall carbon nanotube (CNT), for calculations of binding energies and equilibrium distances. For comparison, the results from vdW nonlocal functionals, such as SCAN+rVV10 and PBE+rVV10, are also presented. The binding energies from PBE+rVV10 (Vydrov and Van Voorhis), SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK are about 70–115 meV for the system of CNT + NH 3 and 300–500 meV for the system of CNT + NO 2 . The results from PBE+vdW-dZK and SCAN+vdW-dZK are closer to each other than those from PBE+rVV10 and SCAN+rVV10 are. The relatively closer results from PBE+vdW-dZK and SCAN+vdW-dZK indicate the consistency of our developed vdW–dZK model for cylindrical surfaces. All methods, including PBE, SCAN, PBE+rVV10, SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK, give approximately the same binding energy differences between two adsorption configurations (types I and II) for the two systems. This implies that the two adsorption sites have approximately the same adsorption stability. The exponent of the vdW interaction power law from our vdW-dZK model for the two systems is about 0 at short distance, largely due to the damping factor, and tends slowly to –4 to –4.5 at distances D about 20–50 Å. At even larger distances, the vdW power-law exponent approaches –5. This feature is very similar to the one calculated with random-phase approximation and renormalization group approaches, supporting the applicability of our methods. Our developed vdW-dZK method provides a highly efficient and reliable method for large systems with cylindrical surfaces, such as vdW interactions with nanotubes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Hydrogen and Ammonia Blending With Natural Gas: Ignition Delay Times and Chemical Kinetic Model Validation at Gas Turbine Relevant Conditions

Abstract Ignition delay times from undiluted mixtures of natural gas (NG)/H2/Air and NG/NH3/Air were measured using a high-pressure shock tube at the University of Central Florida. The combustion temperatures were experimentally tested between 1000–1500 K near a constant pressure of 25 bar. As mentioned, mixtures were kept undiluted to replicate the same chemistry pathways seen in gas turbine combustion chambers. Recorded combustion pressures exceeded 200 bar due to the large energy release, hence why these were performed at the high-pressure shock tube facility. The data is compared to the predictions of the NUIGMech 1.1 mechanism for chemical kinetic model validation and refinement. An exceptional agreement was shown for stoichiometric conditions in all cases but strayed at lean and rich equivalence ratios, especially in the lower temperature regime of H2 addition and all temperature ranges of the baseline NG mixture. Hydrogen addition also decreased ignition delay times by nearly 90%, while NH3 fuel addition made no noticeable difference in ignition time. NG/NH3 exhibited similar chemistry to pure NG under the same conditions, which is shown in a sensitivity analysis. The reaction CH3 + O2 = CH3O + O is identified and suggested as a possible modification target to improve model performance. Increasing the robustness of chemical kinetic models via experimental validation will directly aid in designing next-generation combustion chambers for use in gas turbines, which in turn will greatly lower global emissions and reduce greenhouse effects.

Pierro, Michael↗
DOE OSTI2018

Change in the Character of Biaxial Stresses with an Increase in x from 0 to 0.7 in Al{sub x}Ga{sub 1–} {sub x}N:Si Layers Obtained by Ammonia Molecular Beam Epitaxy

The deformation mode and defect structure of Al{sub x}Ga{sub 1–} {sub x}N:Si epitaxial layers (x = 0–0.7) grown by molecular beam epitaxy and doped with Si under a constant silane flux are studied by X-ray diffractometry. The concentration of Si atoms in the layers measured by secondary ion mass spectrometry is (4.0–8.0) × 10{sup 19} cm{sup –3}. It is found that the lateral residual stresses are compressive at x < 0.4 and become tensile at x > 0.4. The stresses after the end of growth are estimated and the contribution to the deformation mode of the layers of both the coalescence of nuclei of the growing layer and misfit stresses in the layer–buffer system are discussed. It is found that the density of vertical screw and edge dislocations are maximal at x = 0.7 and equal to 1.5 × 10{sup 10} and 8.2 × 10{sup 10} cm{sup –2}, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Grout Testing for High-Ammonia Waste

This plan describes the results of work and testing specified by the referenced WRPS approved Test Plans. The work and any associated testing followed established quality assurance requirements and was conducted as authorized. The descriptions provided in this test report are an accurate account of both the conduct of the work and the data collected. Results required by the Test Plan are reported. Also reported are any unusual or anomalous occurrences that are different from the starting hypotheses. The test results and this report have been reviewed and verified.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Ammonia Remediation in Hanford WTP Liquid Secondary Waste

This report describes the results of work and testing specified by the referenced WRPS approved Test Plans. The work and any associated testing followed established quality assurance requirements and was conducted as authorized. The descriptions provided in this test report are an accurate account of both the conduct of the work and the data collected. Results required by the Test Plan are reported. Also reported are any unusual or anomalous occurrences that are different from the starting hypotheses. The test results and this report have been reviewed and verified.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗