The authors have used atomistic molecular dynamics (MD) simulations to study the structure
and dynamics of water molecules inside an open ended carbon nanotube placed in a bath …

Classical molecular dynamics simulations of water adsorbed in silicalite, a hydrophobic all-
silica zeolite, were performed at different temperatures in the range 100− 580 K, to explore …

We study the dynamics of a tagged particle in an environment of point Brownian particles
with hard-core interactions in an infinite one-dimensional channel (a single-file model). In …

We investigate, by simulations and analytic theory, the sensitivity of nonequilibrium
relaxation to interaction potential and dimensionality by using Boltzmann's H function H (t) …

The subdiffusion of a stochastic single file is interpreted as a jumping process. Contrary to
the current continuous time random walk models, its statistics is characterized by finite …

We investigate the diffusive properties of energy fluctuations in a one-dimensional diatomic
chain of hard-point particles interacting through a square-well potential. The evolution of …

Nanosecond scale molecular dynamics simulations of the behavior of the one-dimensional
water molecule chains adsorbed in the parallel nanochannels of bikitaite, a rare lithium …

Nanosecond scale classical molecular dynamics simulations of the behaviour of the one-
dimensional water molecule chains adsorbed in zeolite Li-ABW, a lithium containing zeolite …

High-temperature behavior and the process of thermal dehydration in the natural zeolite
bikitaite have been studied by ab initio molecular dynamics simulations, and favorably …

The dynamical correlations of a model consisting of particles constrained on the line and
interacting with a nearest-neighbour Lennard-Jones potential are computed by molecular …