Machine Learning Assisted Characterization of Local Bubble Properties and Its Coupling with the EMMS Bubbling Drag

Empirical correlations for bubble diameter and velocity are incapable of predicting the local bubble behaviors fairly because the impact of local hydrodynamics on bubbles in fluidized beds. Based on image processing, a novel bubble identification method with an adaptive threshold was proposed to distinguish and characterize bubbles in fluidized beds. The information regarding bubble properties and local hydrodynamics can thus be extracted using the big data from highly resolved simulations. Accordingly, the deep neural network was trained to accurately predict local bubble properties, where the inputs were determined by performing correlation analysis and a random forest algorithm. We found Reynolds number, voidage, and relative coordinates are the dominant factors, and a four-variable choice was demonstrated to output satisfactory performance for predicting local bubble diameter and velocity. The model was preliminarily validated by coupling with the EMMS drag into CFD codes, which showed that the accuracy of coarse-grid simulations can be significantly improved

Interaction of Au with Thin ZrO₂ Films: Influence of ZrO₂ Morphology on the Adsorption and Thermal Stability of Au Nanoparticles

The model catalysts of ZrO₂-supported Au nanoparticles have been prepared by deposition of Au atoms onto the surfaces of thin ZrO₂ films with different morphologies. The adsorption and thermal stability of Au nanoparticles on thin ZrO₂ films have been investigated using synchrotron radiation photoemission spectroscopy (SRPES) and X-ray photoelectron spectroscopy (XPS). The thin ZrO₂ films were prepared by two different methods, giving rise to different morphologies. The first method utilized wet chemical impregnation to synthesize the thin ZrO₂ film through the procedure of first spin-coating a zirconium ethoxide (Zr­(OC₂H₅)₄) precursor onto a SiO₂/Si­(100) substrate at room temperature followed by calcination at 773 K for 12 h. Scanning electron microscopy (SEM) investigations indicate that highly porous “sponge-like nanostructures” were obtained in this case. The second method was epitaxial growth of a ZrO₂(111) film through vacuum evaporation of Zr metal onto Pt(111) in 1 × 10^–6 Torr of oxygen at 550 K followed by annealing at 1000 K. The structural analysis with low energy electron diffraction (LEED) of this film exhibits good long-range ordering. It has been found that Au forms smaller particles on the porous ZrO₂ film as compared to those on the ordered ZrO₂(111) film at a given coverage. Thermal annealing experiments demonstrate that Au particles are more thermally stable on the porous ZrO₂ surface than on the ZrO₂(111) surface, although on both surfaces, Au particles experience significant sintering at elevated temperatures. In addition, by annealing the surfaces to 1100 K, Au particles desorb completely from ZrO₂(111) but not from porous ZrO₂. The enhanced thermal stability for Au on porous ZrO₂ can be attributed to the stronger interaction of the adsorbed Au with the defects and the hindered migration or coalescence resulting from the porous structures

Direct Formation of C–C Double-Bonded Structural Motifs by On-Surface Dehalogenative Homocoupling of <i>gem</i>-Dibromomethyl Molecules

Conductive polymers are of great importance in a variety of chemistry-related disciplines and applications. The recently developed bottom-up on-surface synthesis strategy provides us with opportunities for the fabrication of various nanostructures in a flexible and facile manner, which could be investigated by high-resolution microscopic techniques in real space. Herein, we designed and synthesized molecular precursors functionalized with benzal <i>gem</i>-dibromomethyl groups. A combination of scanning tunneling microscopy, noncontact atomic force microscopy, high-resolution synchrotron radiation photoemission spectroscopy, and density functional theory calculations demonstrated that it is feasible to achieve the direct formation of C–C double-bonded structural motifs <i>via</i> on-surface dehalogenative homocoupling reactions on the Au(111) surface. Correspondingly, we convert the sp³-hybridized state to an sp²-hybridized state of carbon atoms, <i>i</i>.<i>e</i>., from an alkyl group to an alkenyl one. Moreover, by such a bottom-up strategy, we have successfully fabricated poly­(phenylenevinylene) chains on the surface, which is anticipated to inspire further studies toward understanding the nature of conductive polymers at the atomic scale