Related papers: How much does surface polymorphism influence the w…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…
In this paper we consider the effect of surface heterogeneity on the slippage of fluid, using two complementary approaches. First, MD simulations of a corrugated hydrophobic surface have been performed. A dewetting transition, leading to a…
Motivated by recent experimental work on multicomponent lipid membranes supported by colloidal scaffolds, we report an exhaustive theoretical investigation of the equilibrium configurations of binary mixtures on curved substrates. Starting…
Efficient thermal transport across solid-liquid interfaces is essential for optimizing heat dissipation in modern technological applications. This study employs molecular dynamics (MD) simulations to investigate the impact of surface…
Self-assembly of polypeptides into fibrillar structures can be initiated by planar surfaces that interact favorably with certain residues. Using a coarse grained model, we systematically studied the folding and adsorption behavior of a…
A prototypical organic photovoltaic material is a heterojunction composed of the blend of regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C$_{61}$-butyric acid methyl ester (PCBM). Microscopic understanding of the energy…
Surface charge controls many static and dynamic properties of soft matter and micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard characterization methods typically probe an effective surface charge, which…
Living cells respond to mechanical changes in the matrix surrounding them by applying contractile forces that are in turn transmitted to distant cells. We calculate the mechanical work that each cell performs in order to deform the matrix,…
Polymorphism in materials often leads to significantly different physical properties - the rutile and anatase polymorphs of TiO2 are a prime example. Polytypism is a special type of polymorphism, occurring in layered materials when the…
We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent…
Surface plasmons at metal interfaces are collective excitations of the conduction electrons and the electromagnetic field. They exist in "curved three-dimensional space-times" defined by the shape of the metal surface and the spatial…
Effects of spatially varying interfacial parameters on the propagation of surface waves are studied. These variations can arise from inhomogeneities in coverage of surface active substances such as amphiphillic molecules at the fluid/gas…
Complex morphologies and microstructures that emerge during materials growth and solidification are often determined by both equilibrium and kinetic properties of the interface and their crystalline anisotropies. However limited knowledge…
Tissue growth kinetics and interface dynamics depend on the properties of the tissue environment and cell-cell interactions. In cellular environments, substrate heterogeneity and geometry arise from a variety factors, such as the structure…
Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
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…
Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…