Related papers: Towards targeted kinetic trapping of organic-inorg…
Thin sheets deposited on a substrate and interfaces of correlated materials offer a plethora of routes towards the realization of exotic phases of matter. In these systems, inversion symmetry is broken which strongly affects the properties…
Temperature dependent conformations of linear polymer molecules adsorbed at carbon nanotube (CNT) interfaces are investigated through molecule dynamics simulations. Model polyethylene (PE) molecules are shown to have selective conformations…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
High-temperature superconductivity confined to nanometer-size interfaces has been a long standing goal because of potential applications^{1,2} and the opportunity to study quantum phenomena in reduced dimensions^{3,4}. However, this is a…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Transport of microscopic objects across biological membranes usually involves membrane deformation to enclose the object followed by detachment of the engulfed particle. However, in artificial membranes, this last topological remodelling…
The earlier-developed master equation approach and kinetic cluster methods are applied to study kinetics of L1_0 type orderings in alloys, including the formation of twinned structures characteristic of cubic-tetragonal-type phase…
Motivated by recent experiments of motile bacteria crossing liquid-liquid interfaces of isotropic- nematic coexistence (Cheon et al., Soft Matter 20: 7313-7320, 2024), we study the dynamics of prolate microswimmers traversing clean…
Confined electrons in low dimensions host desirable material functions for downscaled electronics as well as advanced energy technologies. Thermoelectricity is a most fascinating example, since the dimensionality modifies the electron…
The solution to the long standing problem of the cohesion of organic chain compounds is proposed. We consider the tight-binding dielectric matrix with two electronic bands per chain, determine the corresponding hybridized collective modes,…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…
Using an interface displacement model derived from a microscopic density functional theory we investigate thin liquidlike wetting layers adsorbed on flat substrates with an embedded chemical heterogeneity forming a stripe. For a wide range…
For cellular functions like division and polarization, protein pattern formation driven by NTPase cycles is a central spatial control strategy. Operating far from equilibrium, no general theory links microscopic reaction networks and…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…