Related papers: Non-Gaussian dynamics from a simulation of a short…
A quasi-two-dimensional system of hard spheres strongly confined between two parallel plates is considered. The attention is focussed on the macroscopic self-diffusion process observed when the system is looked from above or from below. The…
We study the mixing time of Glauber dynamics for Ising models in which the interaction matrix contains a single negative spectral outlier. This class includes the anti-ferromagnetic Curie-Weiss model, the anti-ferromagnetic Ising model on…
Nonequilibrium molecular dynamics simulations are used to study the shear thinning behavior of immiscible symmetric polymer blends. The phase separated polymers are subjected to a simple shear flow imposed by moving a wall parallel to the…
We report the results of extensive Dynamic Monte Carlo simulations of systems of self-assembled Equilibrium Polymers without rings in good solvent. Confirming recent theoretical predictions, the mean-chain length is found to scale as $\Lav…
Adsorption is a relevant process in many fields, such as product manufacturing or pollution remediation in porous materials. Adsorption takes place at the molecular scale, amenable to be modeled by Lagrangian numerical methods. We have…
We calculate the probabilities that a trajectory of a fractional Brownian motion with arbitrary fractal dimension $d_f$ visits the same spot $n \ge 3$ times, at given moments $t_1, ..., t_n$, and obtain a determinant expression for these…
The interdiffusion coefficients are estimated either following the Wagner's method expressed with respect to the composition (mol or atomic fraction) normalized variable after considering the molar volume variation or the den Broeder's…
We study the diffusion process through an ideal polymer network, using numerical methods. Polymers are modeled by random walks on the bonds of a two-dimensional square lattice. Molecules occupy the lattice cells and may jump to the…
The shear rate dependence of the slip length in thin polymer films confined between atomically flat surfaces is investigated by molecular dynamics simulations. The polymer melt is described by the bead-spring model of linear flexible…
We investigate the dynamical spreading of spatial correlations after a quantum quench starting from a magnetically disordered state in the transverse-field Ising model at one (1D) and two spatial dimensions (2D). We analyze specifically the…
We study the Busemann process and competition interfaces of the planar directed polymer model with i.i.d.\ weights on the vertices of the planar square lattice, in both the general case and the solvable inverse-gamma case. We prove new…
Recent measurements for fusion cross section at energies around the Coulomb barrier have systematically indicated a significant deviation of fusion cross sections from a prediction of double-folding model. It has been argued that the…
The effects of volume exclusion and long-range intermolecular attraction are investigated by the simplified kinetic model for surface-confined inhomogeneous fluids. Gas dynamics of the ideal gas, the hard-sphere fluid and the real gas are…
We report results of extensive Dynamical Monte Carlo investigations on self-assembled Equilibrium Polymers (EP) without loops in good solvent. (This is thought to provide a good model of giant surfactant micelles.) Using a novel algorithm…
We generalize and apply a microscopic force-level statistical mechanical theory of the activated dynamics of dilute spherical penetrants in glass-forming liquids to study the influence of permanent crosslinking in polymer networks on the…
The effect of excluded volume interactions on the structure of a polymer in shear flow is investigated by Brownian Dynamics simulations for chains with size $30\leq N\leq 300$. The main results concern the structure factor $S({\bf q})$ of…
While accurate simulations of dense gas flows far from the equilibrium can be achieved by Direct Simulation adapted to the Enskog equation, the significant computational demand required for collisions appears as a major constraint. In order…
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
Using Newtonian and Brownian dynamics simulations, the structural and transport properties of hard and soft spheres have been studied. The soft spheres were modeled using inverse power potentials ($V\sim r^{-n}$, with $1/n$ the potential…