Atomistic Modeling of Natural Gas Desulfurization Process Using Task-Specific Deep Eutectic Solvents Supported by Graphene Oxide.

This study employs Density Functional Theory (DFT) calculations and traditional all-atom Molecular Dynamics (MD) simulations to reveal atomistic insights into a task-specific Deep Eutectic Solvent (DES) supported by graphene oxide with the aim of mimicking its application in the natural gas desulfurization process. The DES, composed of N,N,N',N'-tetramthyl-1,6-hexane diamine acetate (TMHDAAc) and methyldiethanolamine (MDEA) supported by graphene oxide, demonstrates improved efficiency in removing hydrogen sulfide from methane. Optimized structure and HOMO-LUMO orbital analyses reveal the distinct spatial arrangements and interactions between hydrogen sulfide, methane, and DES components, highlighting the efficacy of the DES in facilitating the separation of hydrogen sulfide from methane through DFT calculations.

Color Centers in BaFBr Crystals: Experimental Study and Theoretical Modeling.

This study presents theoretical and experimental investigations into the electron and hole color centers in BaFBr crystals, characterizing their electronic and optical properties. Stoichiometric BaFBr crystals grown by the Steber method were used in the experiments. Radiation defects in BaFBr crystals were created by irradiation with 147 MeV Kr ions with up to fluences of 10-10 ions/cm.

Electronic Structure of Mg-, Si-, and Zn-Doped SnO Nanowires: Predictions from First Principles.

We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO nanowires using first-principles calculations based on the linear combination of atomic orbitals (LCAO) method. This approach, employing atomic-centered Gaussian-type functions as a basis set, was combined with hybrid density functional theory (DFT). Our results show qualitative agreement in predicting the formation of stable point defects due to atom substitutions on the surface of the SnO nanowire.

Density functional theory for doped TiO: current research strategies and advancements.

Since the inception of the density functional theory (DFT) by Hohenberg and Kohn in 1964, it rapidly became an indispensable theoretical tool across various disciplines, such as chemistry, biology, and materials science, among others. This theory has ushered in a new era of computational research, paving the way for substantial advancements in fundamental understanding. Today, DFT is routinely employed for a diverse range of applications, such as probing new material properties and providing a profound understanding of the mechanisms underlying physical, chemical, and biological processes.

Electronic, Optical, and Vibrational Properties of an AgAlS Crystal in a High-Pressure Phase.

The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal structure and elucidates the distinct transformations it undergoes during the phase transition. The band energy structure was calculated, and the origin of electronic levels was clarified.