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Possible analogies between vacuum state and quantum fluid provide a model to study vacuum energy density induced by thermal corrections, space-time curvature, boundary conditions and quantum back-reaction. We find that vacuum energy density…
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global…
We discuss a unified flow theory which in a single system of hyperbolic partial differential equations (PDEs) can describe the two main branches of continuum mechanics, fluid dynamics, and solid dynamics. The fundamental difference from the…
We combine the hyper-netted chain approximation of liquid state theory with the mode-coupling theory of the glass transition to analyze the structure and dynamics of soft spheres interacting via harmonic repulsion. We determine the locus of…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
The dynamics of viscous thin-film particle-laden flows down inclined surfaces are commonly modeled with one of two approaches: a diffusive flux model or a suspension balance model. The diffusive flux model assumes that the particles migrate…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
Dynamical heterogeneities have been introduced in the context of the glass transition of molecular liquids and the lengthscale associated with them has been argued to be at the origin of the observed quasi-universal behaviour of glassy…
Dielectric measurements on molecular liquids just above the glass transition indicate that alpha relaxation is characterized by a generic high-frequency loss varying as $\omega^{-1/2}$, whereas deviations from this come from one or more…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
We use a recently proposed method [Berthier L.; Biroli G.; Bouchaud J.P.; Cipelletti L.; El Masri D.; L'Hote D.; Ladieu F.; Pierno M. Science 2005, 310, 1797.] to obtain an approximation to the 4-point dynamic correlation function from…
Granular simulations are used to probe the particle scale dynamics at short, intermediate, and long time scales for gravity driven, dense granular flows down an inclined plane. On approach to the angle of repose, where motion ceases, the…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
The authors present a study of the non equilibrium statistical properties of a one dimensional hard-rod fluid dissipating energy via inelastic collisions and subject to the action of a Gaussian heat bath, simulating an external driving…
We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute which has a concentration gradient, and…