Related papers: Selective formation of metastable polymorphs in so…
We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two…
Anisotropic homogeneous metamaterials that are neither wholly dissipative nor wholly active at a specific frequency are permitted by classical electromagnetic theory. Well-established homogenization formalisms indicate that such a…
Molecules composed of atoms exhibit properties not inherent to their constituent atoms. Similarly, meta-molecules consisting of multiple meta-atoms possess emerging features that the meta-atoms themselves do not possess. Metasurfaces…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
Machine learning (ML) methods are becoming integral to scientific inquiry in numerous disciplines, such as material sciences. In this manuscript, we demonstrate how ML can be used to predict several properties in solid-state chemistry, in…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
We formulate a model for the dynamic growth of a membrane developing in a flow as the result of a precipitation reaction, a situation inspired by recent microfluidic experiments. The precipitating solid introduces additional forces on the…
Selectivity of particles in a region of space can be achieved by applying external potentials to influence the particles in that region. We investigate static and dynamical properties of size selectivity in binary fluid mixtures of two…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
The synthesis of a metasurface exhibiting a specific set of desired scattering properties is a time-consuming and resource-demanding process, which conventionally relies on many cycles of full-wave simulations. It requires an experienced…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the…
The presence of one or more species at some spatial locations but not others is a central matter in ecology. This phenomenon is related to ecological pattern formation. Nonlocal interactions can be considered as one of the mechanisms…
The elasto-plastic material behavior, material strength and failure modes of metals fabricated by additive manufacturing technologies are significantly determined by the underlying process-specific microstructure evolution. In this work a…
A multi-phase-field model for the description of the discontinuous precipitation reaction is formulated which takes into account surface diffusion along grain boundaries and interfaces as well as volume diffusion. Simulations reveal that…
Metadynamics is a popular enhanced sampling scheme wherein by periodic application of a repulsive bias, one can surmount high free energy barriers and explore complex landscapes. Recently metadynamics was shown to be mathematically well…
Metastable states appear as long-lived intermediate states in various natural transport phenomena which are governed by energy landscapes. As such, these intermediate metastable states dominate the system's dynamics at coarse grained times.…
Selective configuration control of plasmonic nanostructures using either top-down or bottom-up approaches has remained challenging in the field of active plasmonics. We demonstrate the realization of DNA-assembled reconfigurable plasmonic…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…