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We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
We investigate charge fluctuations in the two-dimensional Hubbard model as a function of doping, interaction strength, next-nearest-neighbor hopping, and temperature within the eight-site dynamical cluster approximation. In the regime of…
The search for realistic one-dimensional (1D) models that exhibit dominant superconducting (SC) fluctuations effects has a long history. In these 1D systems, the effects of commensurate band fillings--strongest at half-filling--and…
The assembly of complex structures is driven by an interplay between several intermolecular interactions, from strong covalent bonds to weaker dispersion forces. Surface-based self-assembly is particularly amenable to modeling and measuring…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
We present an improved model for studying the interactions between dipole moments of water molecules confined in beryl crystals, inspired by recent NMR experiments. Our model is based on a local crystal potential with dihexagonal symmetry…
By using large-scale molecular dynamics simulations, the dynamics of two-dimensional (2D) supercooled liquids turns out to be dependent on the system size, while the size dependence is not pronounced in three dimensional (3D) systems. It is…
In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water…
Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…
By combining computer simulations and a unit cell model approach, we study the apparent bimodality of local structural ordering in a system of confined hard disks. It is shown that a two-dimensional (2D) array of hard disks confined…
The total scattering structure factors of pure liquid n-pentanol, pentanal, and 5 of their mixtures, as determined by high energy synchrotron X-ray diffraction experiments, are presented. For the interpretation of measured data, molecular…
A mixture of two types of super-paramagnetic colloidal particles with long range dipolar interaction is confined by gravity to a flat interface of a hanging water droplet. The particles are observed by video microscopy and the dipolar…
Two-dimensional ionic liquids with single site anion and cation-neutral dimer are studied by computer simulations and integral equation techniques, with the aim of characterizing differences with single site anion-cation mixtures, and also…
We consider unsupervised learning methods for characterizing the disordered microscopic structure of supercooled liquids and glasses. Specifically, we perform dimensionality reduction of smooth structural descriptors that describe radial…
Soft pair potentials predict a reentrant liquid phase for high concentrations, a behavior not observed experimentally. Here, very soft microgels confined at an oil-water interface are used as a model system of particles interacting via a…
Competing short-range attractive (SA) and long range repulsive (LR) interactions have been invoked to describe colloid or protein solutions, as well as membrane proteins interactions mediated by lipid molecules. Using Langevin dynamics…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Site-Net is a transformer architecture that models the periodic crystal structures of inorganic materials as a labelled point set of atoms and relies entirely on global self-attention and geometric information to guide learning. Site-Net…
Interaction of coherent structures known as blobs in the scrape-off layer of magnetic confinement fusion devices is investigated. Isolated and interacting seeded blobs as well as full plasma turbulence are studied with a two dimensional…
Soft colloids are increasingly used as model systems to address fundamental issues such as crystallisation and the glass and jamming transitions. Among the available classes of soft colloids, microgels are emerging as the gold standard.…