相关论文: Kinetic Monte Carlo Simulations for Birefringence …
We present high-resolution optical birefringence measurements upon sequential filling of an array of parallel-aligned nanochannels (14~nm mean diameter) with rod-like (acetonitrile) and disc-like (hexafluorobenzene) molecules. We will…
Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
We perform a bidimensional Stokes experiment in an active cellular material: an autonomously migrating monolayer of Madin-Darby Canine Kidney (MDCK) epithelial cells flows around a circular obstacle within a long and narrow channel,…
We show results of Monte Carlo simulations of an array of monodispersed magnetic monodomain particles, in a square lattice with dipolar interactions and perpendicular uniaxial anisotropy. We first show the equilibrium phase diagram of the…
Based on the Monte Carlo kinetic method, we investigated the formation mechanisms of periodical modulations arising along the length of one-dimensional structures. The evolution of initially cylindrical nanowires/slabs at temperatures lower…
A two-state-model consisting of hexagonally connected lipids being either in the ordered or disordered state is used to set up a Monte Carlo Simulation for lipid monolayers. The connection of the lipids is realized by Newtonian springs…
The hypersphere model is a simple one-parameter model of the potential energy landscape of viscous liquids, which is defined as a percolating system of same-radius hyperspheres randomly distributed in $\mathbb{R}^{3N}$ in which $N$ is the…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Molecular dynamics simulations of a Lennard-Jones binary mixture confined in a disordered array of soft spheres are presented. The single particle dynamical behavior of the glass former is examined upon supercooling. Predictions of mode…
A simple lattice model describing the recombination dynamics in visible light emitting porous Silicon is presented. In the model, each occupied lattice site represents a Si crystal of nanometer size. The disordered structure of porous…
Iron sesquilayers grown at room temperature on W(110) exhibit a pronounced coercivity maximum near a coverage of 1.5 atomic monolayers. On lattices which faithfully reproduce the morphology of the real films, a kinetic Ising model is…
The vesiculation process was examined in the lipid-detergent solution (dimyristoyl-sn-glycero-phoshatidylcholine/octaethylleneglycol n-dodecyl ether/water), using small-angle neutron scattering experiments \cite{1}. When observing…
The density relaxation phenomenon is modeled using both Monte Carlo and dissipative MD simulations to investigate the effects of regular taps applied to a vessel having a planar floor filled with monodisperse spheres. Results suggest the…
Stress relaxation following deformation of an entangled polymeric liquid is thought to be affected by transient reforming of chain entanglements. In this work, we use single molecule techniques to study the relaxation of individual polymers…
There are strong evidences that the melting in two dimensions depends crucially on the form and range of the interaction potentials between particles. We study with Monte Carlo simulations the phase diagram and the melting of a monolayer of…
Epithelial cell monolayers show remarkable displacement and velocity correlations over distances of ten or more cell sizes that are reminiscent of supercooled liquids and active nematics. We show that many observed features can be described…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
The time evolution of the pore size distributions and mechanical properties of amorphous solids at constant pressure is studied using molecular dynamics simulations. The porous glasses were initially prepared at constant volume conditions…