The role of graphene oxide interlayer on corrosion barrier and bioactive properties of electrophoretically deposited ZrO-10 at. % SiO composite coating on 316 L stainless steel.

In order to overcome the poor adhesion of zirconia-silica coating electrophoretically deposited on 316 L stainless steel, graphene oxide (GO) was used as an interlayer. The effect of this interlayer on morphological, microstructural, corrosion performance and bioactivity behavior of ZrO-10 at. % SiO coating was studied.

Temperature-dependent mechanical properties of TiCO (n = 1, 2) MXene monolayers: a first-principles study.

Two-dimensional (2D) transition metal carbides, carbonitrides, and nitrides (named as MXenes) have become of the fastest growing family of 2D materials in terms of compositions and their applications in different areas. One of the least explored properties of MXenes is their mechanical properties. While the basic elastic properties of MXenes have been studied by first-principles, the effects of temperature on the elastic properties have never been explored.

CO Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + Study.

We have used the density functional theory within the plane-wave framework to understand the reconstruction of most stable (110) chalcopyrite surfaces. Reconstructions of the polar surfaces are proposed, and three different possible nonpolar terminations for the (110) surface, namely, I, II, and III, are investigated. A detailed discussion on stabilities of all three surface terminations is carried out.

Stabilization of 2D graphene, functionalized graphene, and TiCO (MXene) in super-critical CO: a molecular dynamics study.

The stabilization of nanoparticles is a main concern to produce an efficient nanofluid. Here, we carry out Molecular Dynamics (MD) modeling to evaluate the stabilization of 2D graphene, oxygen- and hydrogen-functionalized graphene, and TiCO MXene nano-sheets in carbon dioxide (CO) liquid under supercritical conditions. The rheological properties (i.

Rheological properties of super critical CO with CuO: Multi-scale computational modeling.

A multi-scale computational methodology based on the density functional theory and molecular dynamics has been used to investigate the rheological properties of super critical CO with CuO nano-particle (NP). Density functional theory which treats the electron density as the central variable has been used to explore the adsorption of CO molecules on the two most stable CuO surfaces [i.e.