Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass

This article investigates the thermal conversion of CH₃Cl.
Date: November 8, 2017
Creator: Singla, Mellika; Rasmussen, Morten Lund; Hashemi, Hamid; Wu, Hao; Glarborg, Peter; Pelucchi, Matteo et al.
System: The UNT Digital Library
Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties (open access)

Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties

Article using literature solubilities to obtain properties or descriptors of melatonin.
Date: January 27, 2022
Creator: Liu, Xiangli; Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
System: The UNT Digital Library
Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents" (open access)

Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents"

Abstract: Errors are found in the mathematical correlation based on the combined Jouyban-Acree and Modified Apelblat model for describing the variation in the mole fraction solubility of cefpiramide with temperature and solvent composition for the binary aqueous-ethanol solvent system. The equation coefficents given by Tang and coworkers, when substituted into the model equation, do not yield the authors' calculated mole fraction solubilities of cefpiramide.
Date: January 24, 2018
Creator: Acree, William E. (William Eugene)
System: The UNT Digital Library
Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction (open access)

Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction

Article is a study highlighting the mechanistic understanding of the dissolution process of SE415 by biocompatible PEG 400 in the (PEG 400 + water) cosolvent mixture using HSPs, Kirkwood–Buff integrals, and thermodynamic functional parameters for solubility.
Date: October 15, 2021
Creator: Hussain, Afzal; Altamimi, Mohammad A.; Afzal, Obaid; Altamimi, Abdulmalik S. A.; Ali, Abuzer; Ali, Amena et al.
System: The UNT Digital Library
Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction (open access)

Preferential Solvation Study of the Synthesized Aldose Reductase Inhibitor (SE415) in the {PEG 400 (1) + Water (2)} Cosolvent Mixture and GastroPlus-Based Prediction

This article presents evidence that the binary cosolvent system can be a promising approach for enhanced oral absorption in controlling diabetes mellitus (DM) and associated complications in humans.
Date: January 2, 2022
Creator: Hussain, Afzal; Altamimi, Mohammad A.; Afzal, Obaid; Altamimi, Abdulmalik S. A.; Ali, Abuzer; Ali, Amena et al.
System: The UNT Digital Library
PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking (open access)

PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking

Article describes the development of a physics-based molecular force field (PMFF) by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures.
Date: January 15, 2020
Creator: Hwang, Sung Bo; Lee, Chang Joon; Lee, Sehan; Ma, Songling; Kang, Young-Mook; Cho, Kwang-Hwi et al.
System: The UNT Digital Library
Post-imprinting modification: electrochemical and scanning electrochemical microscopy studies of a semi-covalently surface imprinted polymer (open access)

Post-imprinting modification: electrochemical and scanning electrochemical microscopy studies of a semi-covalently surface imprinted polymer

Authors of the article describe a post-imprinting modification of the imprinted molecular cavities for electrochemical sensing of a target protein. These mesoporous cavities were modified with a ferrocene ‘electrochemical’ tracer for electrochemical transduction of the target protein recognition.
Date: January 25, 2023
Creator: Kalecki, Jakub; Cieplak, Maciej; Iskierko, Z.; Piechowska, Joanna; Nogala, Wojciech; D'Souza, Francis et al.
System: The UNT Digital Library
An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation (open access)

An investigation of steric influence on the reactivity of FeV(O)(OH) tautomers in stereospecific C–H hydroxylation

Article describes how two new tetradentate N4 ligands (LN4), LN4 = Me2,Me2PyzTACN (1-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-4,7-dimethyl-1,4,7-triazacyclononane) and Me2,MeImTACN (1-((1-methyl-1H-imidazol-1-yl)methyl)-4,7-dimethyl-1,4,7-triazacyclononane) have been synthesized and their corresponding Fe(II) complexes [FeII(Me2,Me2PyzTACN)(CF3SO3)2], 1Pz, and [FeII(Me2,MeImTACN)(CF3SO3)2], 1Im, have been prepared and characterized. Based on these labelling studies, the steric influence exerted by each of the ligands towards the relative reactivity of the oxo ligands of the corresponding pair of Fe(V)(O)(OH) tautomers can be derived.
Date: January 5, 2023
Creator: Mitra, Mainak; Brinkmeier, Alexander; Li, Yong; Borrell, Margarida; Call, Arnau; Fillol, Julio Lloret et al.
System: The UNT Digital Library
Modulating Uranium Extraction Performance of Multivariate Covalent Organic Frameworks through Donor–Acceptor Linkers and Amidoxime Nanotraps (open access)

Modulating Uranium Extraction Performance of Multivariate Covalent Organic Frameworks through Donor–Acceptor Linkers and Amidoxime Nanotraps

Article presents a COF (covalent organic framework)-based adsorption-photocatalysis strategy for selective removal of uranyl from seawater in the absence of sacrificial reagents. This work shows that multivariate COF adsorption-photocatalysts can be rationally engineered to work efficiently and stably without sacrificial electron donors, thus opening the pathway for the economic and efficient extraction of uranium from the earth’s oceans.
Date: January 4, 2023
Creator: Hao, Mengjie; Xie, Yinghui; Liu, Xiaolu; Chen, Zhongshan; Yang, Hui; Waterhouse, Geoffrey I. N. et al.
System: The UNT Digital Library
Gas-Phase Chemistry of 1,1,2,3,3,4,4-Heptafluorobut-1-ene Initiated by Chlorine Atoms (open access)

Gas-Phase Chemistry of 1,1,2,3,3,4,4-Heptafluorobut-1-ene Initiated by Chlorine Atoms

This article uses the relative rate method to determine the rate constant for the reaction of heptafluorobut-1-ene (CF₂=CFCF₂CF₂H) with chlorine atoms in air.
Date: December 29, 2021
Creator: Sapkota, Ramesh & Marshall, Paul
System: The UNT Digital Library
Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings (open access)

Analysis of the Fe 2p XPS for hematite 𝛂 Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings

Article analyzes the origins of the complex Fe 2p X-Ray Photoelectron Spectra (XPS) of hematite (α-Fe₂O₃) and is related to the character of the bonding in this compound. This analysis provides a new and novel view of the reasons for XPS binding energies (BEs) and BE shifts, which deepens the current understanding and interpretation of the physical and chemical significance of the XPS. This article is part of the JCP Special Topic on Oxide Chemistry and Catalysis.
Date: January 2, 2020
Creator: Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.; Lahiri, N.; Ilton, Eugene S. & Rosso, Kevin M.
System: The UNT Digital Library
Ignition delay times of NH3/DME blends at high pressure and low DME fraction: RCM experiments and simulations (open access)

Ignition delay times of NH3/DME blends at high pressure and low DME fraction: RCM experiments and simulations

Authors of the article describe how autoignition delay times of ammonia/dimethyl ether (NH3/DME) mixtures were measured in a rapid compression machine with DME fractions of 0, 2 and 5 and 100% in the fuel. Analysis of the mechanism indicates that this 'early DME oxidation' generates reactive species that initiate the oxidation of ammonia, which in turn begins heat release that raises the temperature and accelerates the oxidation process towards ignition. This is the accepted manuscript version of the published article.
Date: January 14, 2021
Creator: Dai, Liming; Glarborg, Peter; Gersen, Sander; Marshall, Paul; Mokhov, Anatoli & Levinsky, Howard
System: The UNT Digital Library