Expanding the Equilibrium Solubility and Dissolution Thermodynamics of Benzoic Acid in Aqueous Alcoholic Mixtures (open access)

Expanding the Equilibrium Solubility and Dissolution Thermodynamics of Benzoic Acid in Aqueous Alcoholic Mixtures

This article determines the equilibrium solubility of benzoic acid in water and ethanol, as well as in nine {ethanol (1) + water (2)} mixtures from T = (293.15 to 323.15) K. The thermodynamic results presented could be useful in optimizing different physical and chemical processes involving benzoic acid in mixed aqueous-ethanol media.
Date: August 1, 2022
Creator: Akay, Sema; Kayan, Berkant; Peña, M. Ángeles; Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
System: The UNT Digital Library
Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings (open access)

Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings

Article describes how continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all atomistic simulations. However, some challenges with the implementation of these models in plane-wave simulation packages still persists, and to address these challenges, the authors present the implementation of a double-cell formalism, in which the simulation cell used for the continuum environment is uncoupled from the one used for the electronic-structure simulation of the quantum-mechanical system.
Date: August 1, 2023
Creator: Medrano, G.; Bainglass, E. & Andreussi, O.
System: The UNT Digital Library
Traditional Chinese Medicine and Western Medicine Share Similar Philosophical Approaches to Fight COVID-19 (open access)

Traditional Chinese Medicine and Western Medicine Share Similar Philosophical Approaches to Fight COVID-19

This article is a commentary exploring the disciplines of Western medicine and Traditional Chinese Medicine's philosophical methods to fight COVID-19 to understand their philosophical theories that could achieve the maximum benefits for treatment of COVID-19 and other diseases.
Date: August 1, 2021
Creator: Zhao, Fangfang; Yang, Zhenhong; Wang, Ningqun; Jin, Kunlin & Luo, Yumin
System: The UNT Digital Library