Related papers: Investigating the effect of Cu$^{2+}$ sorption in …

Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…

The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…

Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…

Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems at pressure and temperature relevant to geological carbon…

The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved…

We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the…

The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored despite their importance for storage security. This lack of…

This study investigates interlayer diffusion dynamics in sodium montmorillonite (Na--MMT), a smectite clay widely used in environmental remediation, pharmaceutical formulations, and advanced materials. Understanding diffusion in Na--MMT is…

Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…

Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…

Carbon nanotube (CNT) reinforced metal matrix composites (MMCs) are gaining the attention of the researchers because of their demand in space and automobile industries for having low weight and high mechanical properties. Iron is the most…

Magnesium (Mg) has mechanical properties similar to bone tissue, and Mg ions take part in the metabolism. This makes Mg of interest for biocompatible degradable body implants, provided that its high corrosion rate can be inhibited. Slightly…

Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…

We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we…

The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…

Using Density Functional Theory (DFT) calculations and Monte-Carlo (MC) simulations, we investigate the recently reported magnetic transition in B2 Al-Cr-Co alloys. The Cr sublattice is alloyed with different amounts of Co in the…

Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na-montmorillonite and Na-beidellite interacting with CO2 and H2O at pressure and temperature conditions relevant for geological…

Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…

The miniaturization of electronic devices brings severe challenges in the deposition of metal interconnects in back end of line processing due to a continually decreasing volume available for metal deposition in the interconnect via. Cu is…