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Metal Matrix Composite Coatings of Cupronickel Embedded with Nanoplatelets for Improved Corrosion Resistant Properties

Description: This article studies the effects of nanoplatelet reinforcement on the durability, corrosion resistance, and mechanical properties of copper-nickel coatings.
Date: January 24, 2018
Creator: Thurber, Casey; Ahmad, Yahia H.; Calhoun, Margaret C.; Al-Shenawa, Amaal; D'Souza, Nandika; Mohamed, Adel M. A. et al.
Partner: UNT College of Arts and Sciences

Global warming potential estimates for the C₁–C₃ hydrochlorofluorocarbons (HCFCs) included in the Kigali Amendment to the Montreal Protocol

Description: This article reports global warming potentials (GWPs) for all C₁-C₃ hydrochlorofluorocarbons (HCFCs) based on estimated atmospheric lifetimes and theoretical methods used to calculate infrared absorption spectra.
Date: January 10, 2018
Creator: Papanastasiou, Dimitrios K.; Beltrone, Allison; Marshall, Paul & Burkholder, James B. (James Bart), 1954-
Partner: UNT College of Arts and Sciences

Comments concerning “Solubility and dissolution thermodynamic properties of 1,6-bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl) propionamido]hexane in pure solvents and binary solvent mixtures”

Description: This article comments on mathematical errors pertaining to published equation coefficients for the modified Apelblat and for the polynomial equation based on the Combined Jouyban-Acree and modified Apelblat models.
Date: December 30, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Partition of Neutral Molecules and Ions from Water to o-Nitrophenyl Octyl Ether and of Neutral Molecules from the Gas Phase to o-Nitrophenyl Octyl Ether

Description: This article sets out an equation for partition of 87 neutral molecules from water to o-nitrophenyl octyl ether, NPOE, an equation for partition of the 87 neutral molecules and 21 ionic species from water to NPOE, and an equation for partition of 87 neutral molecules from the gas phase to NPOE.
Date: September 23, 2017
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Liu, Xiangli
Partner: UNT College of Arts and Sciences

Comments concerning “Measurement of the solubility of the salt of 2-mercaptobenzothiazole with cyclohexylamine and tert-butylamine in various solvents at low temperatures: Models and thermodynamic parameters”

Description: This article identifies several errors in the published paper by WOngkaew and coworkers [Fluid Phase Equilibria 434 (2017) 141-151].
Date: December 4, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Comments on “Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 K”

Description: This article comments on activity coefficients based on a thermodynamic relationship that failed to properly take into account the solid phase transition that both caffeine and gallic acid exhibited prior to melting.
Date: October 14, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

Description: This article presents Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics.
Date: October 18, 2017
Creator: Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F. et al.
Partner: UNT College of Arts and Sciences

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

Description: This article describes the use of a gas chromatographic headspace analysis method to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K.
Date: April 27, 2017
Creator: Sedov, Igor A.; Magsumov, Timur I.; Hart, Erin; Ramirez, Ashley M.; Cheeran, Sarah; Barrera, Maribel et al.
Partner: UNT College of Arts and Sciences

Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures”

Description: This article provides a commentary on mathematical errors concerning the incorrect conversion of mass fraction to volume fraction concentrations of 1,4-dioxane, the incorrect conversion of mole fraction solubilities to molar solubilities of Etodolac, and the incorrect calculation of the ideal mole fraction solubility of Etodolac.
Date: July 24, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Commentary on “Uncover the effect of solvent and temperature on solid-liquid equilibrium behavior of L-norvaline”

Description: This article provides a commentary on several sets of reported curve-fit parameters for the Modified Apelblat model that do not correctly back-calculate the observed solubility behavior of L-norvaline in the binary aqueous-alcohol solvent mixtures.
Date: August 17, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

Description: 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. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

The role of the 5f valence orbitals of early actinides in chemical bonding 5f valence orbiatls of early actinides in chemical bonding

Description: This article illuminates the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies.
Date: July 6, 2017
Creator: Vitova, T.; Pidchenko, I.; Fellhauer, D.; Bagus, Paul S.; Joly, Y.; Pruessmann, T. et al.
Partner: UNT College of Arts and Sciences

Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals

Description: This article presents the calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules using a common computer algorithm on the basis of a group-additivity method.
Date: June 25, 2017
Creator: Naef, Rudolf & Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures”

Description: This article provides a commentary on the published equation coefficients for mathematically describing the solubility behavior of D-sorbitol in binary acetonitrile + ethanol solvent mixtures using the modified Apelblat, Combined Nearly Ideal Binary Solvent/Redlich-Kister (CNIBS/R-K) and Jouyban-Acree models.
Date: May 11, 2017
Creator: Acree, William E. (William Eugene)
Partner: UNT College of Arts and Sciences

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

Description: This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date: April 26, 2017
Creator: Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Partner: UNT College of Arts and Sciences