An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library (open access)

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

This article presents the Automatic Anharmonic Phonon Library.
Date: November 17, 2016
Creator: Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al.
Object Type: Article
System: The UNT Digital Library
Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant (open access)

Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant

This article reports on the dynamics of E coli DNA polymerase III proofreading in the presence of its processivity factor, the β₂-sliding clamp, at varying base pair termini using single-molecule FRET.
Date: June 29, 2018
Creator: Gahlon, Hailey L.; Walker, Alice R.; Cisneros, Gerardo Andrés; Lamers, Meindert H. & Rueda, David S.
Object Type: Article
System: The UNT Digital Library

Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms With Hydrogen and Deuterium

This article studies the gas-phase kinetics of S(³P) atoms with H₂ and D₂ via the laser flash photolysis--resonance fluorescence technique.
Date: June 20, 2017
Creator: Thompson, Kristopher; Gao, Yide; Marshall, Paul; Wang, Han; Zhou, Linsen; Li, Yongle et al.
Object Type: Article
System: The UNT Digital Library

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.
Object Type: Article
System: The UNT Digital Library
Atomic layer deposition of BN as a novel capping barrier for B2O3 (open access)

Atomic layer deposition of BN as a novel capping barrier for B2O3

Article demonstrating in situ deposition of BN by sequential BCl₃/NH₃ reactions at 600 K on two different oxidized boron substrates: (a) B₂O₃ deposited using BCl₃/H₂O ALD on Si at 300 K (“B₂O₃/Si”) and (b) a boron-silicon oxide formed by sequential BCl₃/O₂ reactions at 650 K on SiO₂ followed by annealing to 1000 K (“B-Si-oxide”). The data presented demonstrates that ultrathin BN films deposited by BCl₃/NH₃ ALD are promising candidates for passivation of boron oxide used in shallow doping applications.
Date: June 5, 2019
Creator: Kelber, Jeffry A.; Pilli, Aparna; Jones, Jessica; Chugh, Natasha; Pasquale, Frank & LaVoie, Adrien
Object Type: Article
System: The UNT Digital Library
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 (open access)

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

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: February 16, 2018
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Liu, Xiangli
Object Type: Article
System: The UNT Digital Library
Limiting Diffusion Coefficients for Ions and Nonelectrolytes in Solvents Water, Methanol, Ethanol, Propan-1-ol, Butan-1-ol, Octan-1-ol, Propanone and Acetonitrile at 298 K, Analyzed Using Abraham Descriptors (open access)

Limiting Diffusion Coefficients for Ions and Nonelectrolytes in Solvents Water, Methanol, Ethanol, Propan-1-ol, Butan-1-ol, Octan-1-ol, Propanone and Acetonitrile at 298 K, Analyzed Using Abraham Descriptors

Article describes study demonstrating that solute hydrogen bond acidity, solute hydrogen bond basicity and solute volume all lower the diffusion constants of ions and nonelectrolytes in the various solvents studied.
Date: May 21, 2019
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
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)
Object Type: Article
System: The UNT Digital Library
Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K (open access)

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

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: November 9, 2017
Creator: Sedov, Igor A.; Magsumov, Timur I.; Hart, Erin; Ramirez, Ashley M.; Cheeran, Sarah; Barrera, Maribel et al.
Object Type: Article
System: The UNT Digital Library
Descriptors for Pentane-2,4-dione and Its Derivatives (open access)

Descriptors for Pentane-2,4-dione and Its Derivatives

This article uses equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives.
Date: August 19, 2017
Creator: Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures” (open access)

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

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: November 6, 2017
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction (open access)

Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction

Rate coefficients, k, for the gas-phase reaction of the OH radical with (E)CF3CHCHCF3 ((E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211−374 K) and bath gas pressures (20−300 Torr; He, N2) using a pulsed laser photolysis−laser-induced fluorescence (PLP−LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10−13 cm3 molecule−1 s−1 and k1(T) = (6.94 ± 0.80) × 10−13exp[−(496 ± 10)/T] cm 3 molecule−1 s−1, where the uncertainties are 2σ, and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperatures (262−374 K) at 100 Torr (He). The OD rate coefficients were ∼15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) × 10−13exp[−(476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) × 10−13 cm3 molecule−1 s−1. The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k1(296 K) measured to be (1.22 ± 0.1) × 10−13 cm3 molecule−1 s−1, in agreement with the PLP−LIF results. In addition, the 296 K rate coefficient for the O3 +( E)CF3CHCHCF3 reaction …
Date: March 22, 2018
Creator: Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
Object Type: Article
System: The UNT Digital Library
Dioxygen: What Makes This Triplet Diradical Kinetically Persistent? (open access)

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

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: June 14, 2017
Creator: Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Object Type: Article
System: The UNT Digital Library
Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method (open access)

Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

This article presents the calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method.
Date: April 16, 2018
Creator: Naef, Rudolf
Object Type: Article
System: The UNT Digital Library
Investigation of the mechanical properties of Ni-B/hBN composite coatings electrodeposited in presence of CTAB as the surfactant (open access)

Investigation of the mechanical properties of Ni-B/hBN composite coatings electrodeposited in presence of CTAB as the surfactant

Article investigating the effect of hexadecyltrimethylammonium bromide (CTAB) concentration on the galvanostatic electrodeposition of Ni-B matrix nano hexagonal boron nitride (hBN) reinforced composite coatings.
Date: December 6, 2019
Creator: Karahan, İsmail H. & Tozar, Ali
Object Type: Article
System: The UNT Digital Library
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 (open access)

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

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)
Object Type: Article
System: The UNT Digital Library
Commentary on “Uncover the Effect of Solvent and Temperature on Solid-Liquid Equilibrium Behavior of L-Norvaline” (open access)

Commentary on “Uncover the Effect of Solvent and Temperature on Solid-Liquid Equilibrium Behavior of L-Norvaline”

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: September 18, 2017
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Commentary on “Experimental Measurements and Equilibrium Study of Functional D-Sorbitol in Good and Anti-Solvent Binary Mixtures” (open access)

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

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: June 17, 2017
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Commentary on “Studies on Molar Volume, Dielectric Properties and Refractive Indices of Cyanex 923 + Benzene/Xylene at 300 K” (open access)

Commentary on “Studies on Molar Volume, Dielectric Properties and Refractive Indices of Cyanex 923 + Benzene/Xylene at 300 K”

This article provides a commentary on Redlich-Kister equation coefficients for binary benzene + cyanex 923 and xylene + cyanex 923.
Date: June 21, 2017
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library

Further Calculations on Solubility of 2-Chloro-3-(Trifluoromethyl)Pyridine in Ethanol + 1-Propanol Solvent Mixtures at Various Temperatures

This article reports on the reanalysis of reported calculations on solubility data of 2-chloro-3-(trifluoromethyl)pyridine in binary ethanol + 1-propanol solvent mixtures at various temperatures, and several additional points regarding the correlations.
Date: May 25, 2017
Creator: Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
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” (open access)

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”

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: February 16, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111) (open access)

Atomic layer deposition of h-BN(0001) multilayers on Ni(111) and chemical vapor deposition of graphene on h-BN(0001)/Ni(111)

Article studying atomic layer deposition. In situ direct, epitaxial growth of multilayers of hexagonal boron nitride (h-BN) and graphene without physical transfer is of significant interest for the scalable production of graphene/h-BN heterostructures for device applications. Deposition on magnetic substrates is of particular interest for spin tunneling applications. X-ray photoelectron spectroscopy and low energy electron diffraction demonstrate epitaxial atomic-layer deposition (ALD) of multilayer h-BN(0001) on Ni(111) and subsequent deposition of azimuthally-aligned multilayer graphene on h-BN(0001)/Ni(111) by chemical vapor deposition. Boron nitride ALD was accomplished with alternating cycles of BCl₃/NH₃ at a 600 K substrate temperature, and subsequent annealing in ultrahigh vacuum. Subsequent deposition of graphene was achieved by chemical vapor deposition using ethylene (CH₂CH₂) at 1000 K.
Date: September 17, 2019
Creator: Kelber, Jeffry A.; Jones, Jessica; Pilli, Aparna; Lee, Veronica; Beatty, John; Beauclair, Brock et al.
Object Type: Article
System: The UNT Digital Library
Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene) (open access)

Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)

This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(κ2-dppn)(µ-edt)], together with an investigation of its proton-reduction ability.
Date: November 20, 2018
Creator: Ghosh, Shishir; Rana, Shahed; Hollingsworth, Nathan; Richmond, Michael G.; Kabir, Shariff E. & Hogarth, Graeme
Object Type: Article
System: The UNT Digital Library
Relative Rate Studies of the Reactions of Atomic Chlorine with Acetone and Cyclic Ketones (open access)

Relative Rate Studies of the Reactions of Atomic Chlorine with Acetone and Cyclic Ketones

This article discusses the measurement of rate coefficients for CI atom reactions under ambient conditions with acetone and four cyclic ketones.
Date: November 23, 2017
Creator: Herath, Thushani N.; Orozco, Ivan & Marshall, Paul
Object Type: Article
System: The UNT Digital Library