Related papers: Reconstruction changes drive surface diffusion and…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…
Effects of heterogeneity of mineral distribution and reaction rate on the rock dissolution process are investigated using a pore-scale reactive transport model based on the lattice Boltzmann method. Coupled fluid flow, species transport,…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Tree frogs are able take advantage of an interconnected network of epithelial cells in their toe pads to modulate their adhesion to surfaces under dry, wet, and flooded environments. It has been hypothesized that these interconnected…
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
Convenient variational formula for collective diffusion of many particles adsorbed at lattices of arbitrary geometry is formulated. The approach allows to find the expressions for the diffusion coefficient for any value of the system's…
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed basing on ab-initio surface potentials. As compared to the simple single adatom jumps that alternate between two states, dimers undergo more complex diffusion…
The reaction of volatile matter plays an important role in the process of bringing matter from the surface of the planet to the atmosphere. Therefore, by simulating the mixing and chemical reaction process of volatile matter in the…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
We calculated the influence of surface tension on the barriers of oxygen ionic conductivity in nanograin ceramics. Activation energy of oxygen ions diffusion via oxygen vacancies which were considered as the dilatational centers was…
The structural, magnetic and electronic properties of transition metal oxides reflect in atomic charge, spin and orbital degrees of freedom. Resonant x-ray scattering (RXS) allows us to perform an accurate investigation of all these…
In materials that are exposed to thermodynamic potential gradients, i.e., gradients of chemical potentials, electrical potential, temperature, or pressure, transport processes of the mobile components occur. These transport processes and…
Pattern dynamics on curved surfaces are ubiquitous. Although the effect of surface topography on pattern dynamics has gained much interest, there is a limited understanding of the roles of surface geometry and topology in pattern dynamics.…
The evolution of RHEED reflexes intensity during reconstructed transitions characterizes (often implicitly) reconstructed surface state peculiarities. The approaches of a correct RHEED data interpretation, aimed at obtaining information…
Recent advances in creating complex oxide heterostructures, interfaces formed between two different transition metal oxides, have heralded a new era of materials and physics research, enabling a uniquely diverse set of coexisting physical…