Related papers: Relaxation dynamics of a linear molecule in a rand…
We present simulations of the motion of a single rigid rod in a disordered static 2d-array of disk-like obstacles. The rotational, $D_{\rm R}$, and center-of-mass translational, $D_{\rm CM}$, diffusion constants are calculated for a wide…
We formulate a scaling theory for the long-time diffusive motion in a space occluded by a high density of moving obstacles in dimensions 1, 2 and 3. Our tracers diffuse anomalously over many decades in time, before reaching a diffusive…
We use molecular dynamics computer simulations to investigate the coupling/decoupling between translational and rotational dynamics in a glass-forming liquid of dumbbells. This is done via a careful analysis of the $\alpha$-relaxation time…
We present molecular dynamics study of a generic (coarse-grained) model for single-polymer diffusion confined in a corrugated cylinder. For a narrow tube, i.e., diameter of the cylinder $\delta < 2.3$, the axial diffusion coefficient…
Within the mode-coupling theory (MCT) for the evolution of structural relaxation in glass-forming liquids, correlation functions and susceptibility spectra are calculated characterizing the rotational dynamics of a top-down symmetric…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
We investigate the dynamics of a single tracer particle performing Brownian motion in a two-dimensional course of randomly distributed hard obstacles. At a certain critical obstacle density, the motion of the tracer becomes anomalous over…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
We use an off - lattice bead - spring model of a self - avoiding polymer chain immersed in a 3-dimensional quenched random medium to study chain dynamics by means of a Monte - Carlo (MC) simulation. The chain center of mass mean-squared…
We study slow dynamics of particles moving in a matrix of immobile obstacles using molecular dynamics simulations. The glass transition point decreases drastically as the obstacle density increases. At higher obstacle densities, the…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
Mean square displacements of hydrogen atoms in glass-forming materials and proteins, as reported by incoherent elastic neutron scattering, show kinks in their temperature dependence. This crossover, known as the dynamical transition,…
The Debye-Stokes-Einstein (DSE) model of rotational diffusion predicts that the rotational correlation times $\tau_{l}$ vary as $[l(l+1)]^{-1}$, where $l$ is the rank of the orientational correlation function (given in terms of the Legendre…
One-dimensional non-equilibrium models of particles subjected to a coagulation-diffusion process are important in understanding non-equilibrium dynamics, and fluctuation-dissipation relation. We consider in this paper transport properties…
We characterize collective diffusion of hardcore run-and-tumble particles (RTPs) by explicitly calculating the bulk-diffusion coefficient $D(\rho, \gamma)$ in two minimal models on a $d$ dimensional periodic lattice for arbitrary density…
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…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
We study dynamical heterogeneity and glassy dynamics in a kinetically constrained lattice gas model which has both translational and rotational degrees of freedom. We find that the rotational diffusion constant tracks the structural…
The scaling form of the whole distribution P(D) of the random diffusion coefficient D(x) in a model of classically diffusing particles is investigated. The renormalization group approach above the lower critical dimension d=0 is applied to…
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…