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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.
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”
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)
System:
The UNT Digital Library
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
System:
The UNT Digital Library
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
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:
November 24, 2017
Creator:
Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F. et al.
System:
The UNT Digital Library