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
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
Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling (open access)

Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling

Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.
Date: September 26, 2019
Creator: Poudel, Yuba; Sławińska, Jagoda; Gopal, Priya; Seetharaman, Sairaman; Hennighausen, Zachariah; Kar, Swastik et al.
Object Type: Article
System: The UNT Digital Library
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids (open access)

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.
Date: July 8, 2019
Creator: Nath, Pinku; Usanmaz, Demet; Hicks, David; Oses, Corey; Fornari, Marco; Buongiorno Nardelli, Marco et al.
Object Type: Article
System: The UNT Digital Library
Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K (open access)

Apparent Specific Volumes of Sucrose in Different Aqueous Cosolvent Mixtures at 298.2 K

This article explores research to determine the apparent specific volume of sucrose by measuring the density of sucrose in {cosolvent + water} mixtures at 298.2 K. The study finds that a mean apparent specific volume value of 0.632 cm³.g⁻¹ for sucrose in different aqueous-cosolvent mixtures could be adequate for practical purposes in pharmaceutical industries.
Date: December 30, 2018
Creator: Tinjacá, Darío; Muñoz, María M.; Martínez, Fleming; Jouyban, Abolghasem & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction (open access)

Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction

Article describes a study where various normalization techniques were investigated in order to improve the quantitative capabilities of direct analyte probed nanoextraction (DAPNe).
Date: September 27, 2018
Creator: de Jesus, Janella; Bunch, Josephine; Verbeck, Guido F.; Webb, Roger P.; Costa, Catia; Goodwin, Richard J. A. 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
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
Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations (open access)

Bulky Lesion Bypass Requires Dpo4 Binding in Distinct Conformations

Article describes study where researchers used single-molecule florescence resonance energy transfer (smFRET) experiments, classical molecular dynamics simulations, and nucleotide incorporation assays to investigate the mechanism by which the model Y-family polymerase, Dpo4, bypasses a (+)-cis-Benzo[a]pyrene (B[a]P)-N 2-dG adduct in DNA.
Date: December 12, 2017
Creator: Liyanage, Pramodha S.; Walker, Alice R.; Brenlla, Alfonso; Cisneros, Gerardo Andrés; Romano, Louis J. & Rueda, David S.
Object Type: Article
System: The UNT Digital Library
The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures (open access)

The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures

Article discussing an experimental and kinetic modeling study of the interaction between C₂H₂ and NOx under flow reactor conditions in the intermediate temperature range (600–900 K), high pressure (50–60 bar), and for stoichiometries ranging from reducing to strongly oxidizing. The results show that presence of NOx serves both to sensitize and inhibit oxidation of C₂H₂.
Date: July 25, 2018
Creator: Marshall, Paul; Leung, Caroline; Lopez, Jorge Gimenez; Rasmussen, Christian T.; Hashemi, Hamid; Glarborg, Peter et al.
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
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

Commentary on "Correlation of solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate versus dielectric constants of water + ethanol mixtures"

This article discusses the finding that Apelblat model equation coefficients are found to give calculated mole fractions that exceed unity for the solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate dissolved in binary aqueous-ethanol solvent mixtures.
Date: May 19, 2017
Creator: Acree, William E. (William Eugene) & Yang, Chunhui
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 “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
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
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
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” (open access)

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”

This article identifies several errors in the published paper by Wongkaew and coworkers [Fluid Phase Equilibria 434 (2017) 141-151].
Date: February 15, 2018
Creator: 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
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
Comments on “Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 K” (open access)

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

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: February 8, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Comments on “What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study” (open access)

Comments on “What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”

Features commentary on the previously published article "What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”
Date: December 2019
Creator: Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type: Article
System: The UNT Digital Library
Computational investigation of O₂ diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O₂ transport (open access)

Computational investigation of O₂ diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O₂ transport

This article discusses the use of computational simulations to investigate possible migration pathways inside AlkB for O₂ molecules.
Date: June 3, 2017
Creator: Torabifard, Hedieh & Cisneros, Gerardo Andrés
Object Type: Article
System: The UNT Digital Library
Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds (open access)

Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds

Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date: November 19, 2019
Creator: Zhou, Christopher X. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library