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We show how standard Metadynamics coupled with classical Molecular Dynamics can be successfully ap- plied to sample the configurational and free energy space of metallic and bimetallic nanopclusters via the implementation of collective…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
A significant effort in condensed matter physics is dedicated to the search for exotic arrangements of electric dipoles in crystals. Non-collinear dipolar arrangements mimicking magnetic spin textures, such as polar vortices and skyrmions,…
We develop a mesoscopic model to study the plastic behavior of an amorphous material under cyclic loading. The model is depinning-like and driven by a disordered thresholds dynamics which are coupled by long-range elastic interactions. We…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We have performed an extensive constant temperature Molecular Dynamics study of two-dimensional systems involving Janus dumbbells and spherical particles. Janus dumbbells have been modelled as two spheres, labeled 1 and 2, joined together…
Systematic efforts to synthesise fullerene containing LCs have produced a variety of successful model compounds. We present a simple molecular theory relating the self-organisation observed in these systems to their molecular structure. The…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
The impact of mesoscale organization on dynamics and ion transport in binary ionic liquid mixtures is investigated by broadband dielectric spectroscopy, dynamic-mechanical spectroscopy, x-ray scattering, and molecular dynamics simulations.…
Molecular dynamics simulations of selected members of the cyano-biphenyl series of dimers (CBnCB) have been set up using atomistic detail interactions among intermolecular pairs of united atoms and allowing fully for the flexibility of the…
We investigate the orientational order of transverse polarization vectors of long columns of nucleosomal core particles and their coupling to positional order in high density mesophases discovered recently. Inhomogeneous polar ordering of…
Amorphous graphene or amorphous monolayer carbon (AMC) is a family of carbon films that exhibit a surprising sensitivity of electronic conductance to morphology. We combine deep learning-enhanced simulation techniques with percolation…
We present a mesoscale description of deformations and defects in thin, flexible sheets with crystalline order, tackling the interplay between in-plane elasticity, out-of-plane deformation, as well as dislocation nucleation and motion. Our…
In this article we consider systems of parallel hard {\it superellipsoids}, which can be viewed as a possible interpolation between ellipsoids of revolution and cylinders. Superellipsoids are characterized by an aspect ratio and an exponent…
Hard spherocylinders (cylinders of length $L$ and diameter $D$ capped at both ends with two hemispheres) provide a suitable model for investigating entropy-driven, mesophase formations in real colloidal fluids that are composed of rigid…
Plasmonic metasurfaces are promising as enablers of nanoscale nonlinear optics and flat nonlinear optical components. Nonlinear optical responses of such metasurfaces are determined by the nonlinear optical properties of individual…
Magnetically Modulated Optical Nanoprobes (MagMOONs) are magnetic particles that indicate their angular orientation by emitting varying intensities of light for different orientations and have shown promise for a variety of applications. In…
Metasurfaces play a key role in functionalizing light at the nanoscale. Existing dielectric metasurfaces, however, are often limited to geometric primitives and their usage in emergent hybrid metasurfaces is hampered as confinement of light…
Multilayer metasurfaces (MLMs) represent a versatile type of three-dimensional optical metamaterials that could enable ultra-thin and multi-functional photonic components. Herein we demonstrate an approach to readily fabricate MLMs…