Related papers: Weak links between fast mobility and local structu…
By molecular dynamic simulations we study a system of particles interacting through a continuous isotropic pairwise core-softened potential consisting of a repulsive shoulder and an attractive well. The model displays a phase diagram with…
Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…
The role of retardation in the entanglement dynamics of two distant atoms interacting with a multi-mode field of a ring cavity is discussed. The retardation is associated with a finite time required for light to travel between the atoms…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
Three problems in the statistical mechanics of models for an assembly of molecular motors interacting with cytoskeletal filaments are reviewed. First, a description of the hydrodynamical behaviour of density-density correlations in…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Complex or hostile environments can sometimes inhibit the movement capabilities of diffusive particles or active swimmers, who may thus become stuck in fixed positions. This occurs, for example, in the adhesion of bacteria to surfaces at…
We report results of molecular-dynamics simulations for a glassy polymer melt consisting of short, linear bead-spring chains. It was shown in previous work that this onset of the glassy slowing down is compatible with the predictions of the…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Molecular dynamics computer simulations are used to investigate thedynamics of a binary mixture of charged (Yukawa) particles with a size-ratio of 1:5. We find that the system undergoes a phase transition where the large particles…
We consider a two-dimensional athermal binary mixture of Lennard-Jones particles with persistent random active forces. The liquid phase of this system for active forces exceeding a threshold value exhibits self-organization with long-range…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
In this work we study the spreading dynamics of tiny liquid droplets on solid surfaces in the case where the ends of the molecules feel different interactions with respect to the surface. We consider a simple model of dimers and short…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
Soft, amorphous solids such as tissues, foams, and emulsions are composed of deformable particles. However, the effect of single-particle deformability on the collective behavior of soft solids is still poorly understood. We perform…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
We use molecular dynamic simulations to investigate the relation between the presence of packing defects in a glass-former and the spontaneous cooperative motions called dynamic heterogeneity. For that purpose we use a simple diatomic…
We study heterogeneities in a binary Lennard-Jones system below the glass transition using molecular dynamics simulations. We identify mobile and immobile particles and measure their distribution of vibrational amplitudes. For temperatures…
Recently we studied $N$ run-and-tumble particles in one dimension - which switch with rate $\gamma$ between driving velocities $\pm v_0$ - interacting via the long range 1D Coulomb potential (also called rank interaction), both in the…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…