Related papers: Template induced precursor formation in heterogene…
Inspired by biology's most sophisticated computer, the brain, neural networks constitute a profound reformulation of computational principles. Remarkably, analogous high-dimensional, highly-interconnected computational architectures also…
Nonuniform neutron-rich matter present in both core-collapse supernovae and neutron-star crusts is described in terms of a semiclassical model that reproduces nuclear-matter properties and includes long-range Coulomb interactions. The…
Self-assembled monolayers of microparticles encoding Archimedean and non-regular tessellations promise unprecedented structure-property relationships for a wide spectrum of applications in fields ranging from optoelectronics to surface…
The fabrication of more and more miniaturized electronic and photonic devices relies on new, ingenious methods for the fabrication of spatially controlled nanostructures. Examples are electronic devices based on semiconducting nanowires and…
We propose the use of topographic modulation of surfaces to select and localize particles in nematic colloids. By considering convex and concave deformations of one of the confining surfaces we show that the colloid-flat surface repulsion…
Droplets are essential for spatially controlling biomolecules in cells. To work properly, cells need to control the emergence and morphology of droplets. On the one hand, driven chemical reactions can affect droplets profoundly. For…
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…
Homogeneous nucleation, a textbook transition path for phase transitions, is typically understood on thermodynamic grounds through the prism of classical nucleation theory. However, recent studies have suggested the applicability of…
What makes a material a good ice nucleating agent? Despite the importance of heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major gaps in our understanding of this ubiquitous process still prevent…
Predicting the 3D conformation of small molecules within protein binding sites is a key challenge in drug design. When a crystallized reference ligand (template) is available, it provides geometric priors that can guide 3D pose prediction.…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
Bubble nucleation in liquid confined in nanochannel is studied using molecular dynamics simulations and compared against nucleation in the liquid over smooth (i.e. without confinement). Nucleation is achieved by heating part of a surface to…
We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…
Retrosynthesis involves determining a sequence of reactions to synthesize complex molecules from simpler precursors. As this poses a challenge in organic chemistry, machine learning has offered solutions, particularly for predicting…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous compositions. These mixed-phase nuclei can display…
Contact freezing is a mode of atmospheric ice nucleation in which a collision between a dry ice nucleating particle (INP) and a water droplet results in considerably faster heterogeneous nucleation. The molecular mechanism of such…
For isotropic fluids, classical nucleation theory predicts the nucleation rate, barrier height and critical droplet size by accounting for the competition between bulk energy and interfacial tension. The nucleation process in liquid…
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unravelled. Crystal nucleation, the early…
While statistical mechanics provides a comprehensive framework for the understanding of equilibrium phase behavior, predicting the kinetics of phase transformations remains a challenge. Classical nucleation theory (CNT) provides a…