Partner
Degree Department
5 Matching Results
Results open in a new window/tab.
Results:
1 - 5 of
5
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date:
March 24, 2017
Creator:
Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System:
The UNT Digital Library
Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide
Article discussing an investigation of the reaction of H + CS₂ products. The reaction was found to be pressure dependent and in the fall-off region or near the low pressure limit. Transition state theory yields an estimate for the high-pressure limit of addition over 290–300 K of 1.3 × 10−9 exp( −7.2 kJ mol −1 /RT) cm3 molecule −1 s −1. Uncertainties are discussed in the text.
Date:
July 7, 2018
Creator:
Kerr, Katherine E.; Gao, Yide & Marshall, Paul
System:
The UNT Digital Library
Machine Learning Quantitative Structure–Property Relationships as a Function of Ionic Liquid Cations for the Gas-Ionic Liquid Partition Coefficient of Hydrocarbons
This article presents a study with the aim to develop quantitative structure–property relationships (QSPRs) that would allow the understanding of molecular interactions in ionic liquids based on the structure of the cationic moiety.
Date:
July 7, 2022
Creator:
Toots, Karl Marti; Sild, Sulev; Leis, Jaan; Acree, William E. (William Eugene) & Maran, Uko, 1966-
System:
The UNT Digital Library
Experimental and Modeling Study of Water Time Histories during H2S-N2O Combustion in a Shock Tube
Article describes how, in the present study, the water formation was followed by laser absorption with N2O as an oxidant, instead of O2. Three H2S/N2O mixtures diluted in 98% Ar were studied to cover the following range of equivalence ratios: 0.5, 1.0, and 2.0, over a wide range of temperatures (1580–1940 K) around atmospheric pressure.
Date:
June 7, 2023
Creator:
Cooper, Sean P.; Marshall, Paul; Mathieu, Olivier; Pinzón, Laura T.; Mulvihill, Clayton R. & Glarborg, Peter
System:
The UNT Digital Library
Reactions of hydrazine with the amidogen radical and atomic hydrogen
Article describes how the rate coefficient k1 for NH2 + N2H4 was measured to be (5.4 ± 0.4) × 10−14 cm3 molecule−1 s−1 at 296 K. The authors then describe how a combination of experiment and theory leads to a recommended rate coefficient for hydrogen abstraction of k1 = 6.3 × 10−23 T3.44 exp(+289 K/T) cm3 molecule−1 s−1.
Date:
June 7, 2023
Creator:
Gao, Yide; Alecu, I. M.; Hashemi, Hamid; Glarborg, Peter & Marshall, Paul
System:
The UNT Digital Library