318 research outputs found
A molecular dynamics simulation of polymer crystallization from oriented amorphous state
Molecular process of crystallization from an oriented amorphous state was
reproduced by molecular dynamics simulation for a realistic polyethylene model.
Initial oriented amorphous state was obtained by uniaxial drawing an isotropic
glassy state at 100 K. By the temperature jump from 100 K to 330 K, there
occurred the crystallization into the fiber structure, during the process of
which we observed the developments of various order parameters. The real space
image and its Fourier transform revealed that a hexagonally ordered domain was
initially formed, and then highly ordered crystalline state with stacked
lamellae developed after further adjustment of the relative heights of the
chains along their axes.Comment: 4 pages, 3 figure
Which mechanism underlies the water-like anomalies in core-softened potentials?
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 structural properties are also analyzed by the simulations. We show
that in the continuous version of the CS potential the density at constant
pressure has a maximum for a certain temperature. Similarly the diffusion
constant, , at a constant temperature has a maximum at a density
and a minimum at a density
, and structural properties are also
anomalous. For the discrete CS potential none of these anomalies are observed.
The absence of anomalies in the discrete case and its presence in the
continuous CS potential are discussed in the framework of the excess entropy.Comment: 8 page
Adsorption-desorption kinetics in nanoscopically confined oligomer films under shear
The method of molecular dynamics computer simulations is employed to study oligomer melts confined in ultra-thin films and subjected to shear. The focus is on the self-diffusion of oligomers near attractive surfaces and on their desorption, together with the effects of increasing energy of adsorption and shear. It is found that the mobility of the oligomers near an attractive surface is strongly decreased. Moreover, although shearing the system forces the chains to stretch parallel to the surfaces and thus increase the energy of adsorption per chain, flow also promotes desorption. The study of chain desorption kinetics reveals the molecular processes responsible for the enhancement of desorption under shear. They involve sequences of conformations starting with a desorbed tail and proceeding in a very fast, correlated, segment-by-segment manner to the desorption of the oligomers from the surfaces.
Atomic layering at the liquid silicon surface: a first- principles simulation
We simulate the liquid silicon surface with first-principles molecular
dynamics in a slab geometry. We find that the atom-density profile presents a
pronounced layering, similar to those observed in low-temperature liquid metals
like Ga and Hg. The depth-dependent pair correlation function shows that the
effect originates from directional bonding of Si atoms at the surface, and
propagates into the bulk. The layering has no major effects in the electronic
and dynamical properties of the system, that are very similar to those of bulk
liquid Si. To our knowledge, this is the first study of a liquid surface by
first-principles molecular dynamics.Comment: 4 pages, 4 figures, submitted to PR
Deconstructing classical water models at interfaces and in bulk
Using concepts from perturbation and local molecular field theories of
liquids we divide the potential of the SPC/E water model into short and long
ranged parts. The short ranged parts define a minimal reference network model
that captures very well the structure of the local hydrogen bond network in
bulk water while ignoring effects of the remaining long ranged interactions.
This deconstruction can provide insight into the different roles that the local
hydrogen bond network, dispersion forces, and long ranged dipolar interactions
play in determining a variety of properties of SPC/E and related classical
models of water. Here we focus on the anomalous behavior of the internal
pressure and the temperature dependence of the density of bulk water. We
further utilize these short ranged models along with local molecular field
theory to quantify the influence of these interactions on the structure of
hydrophobic interfaces and the crossover from small to large scale hydration
behavior. The implications of our findings for theories of hydrophobicity and
possible refinements of classical water models are also discussed
Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme
Prediction of adsorption equilibria of water–methanol mixtures in zeolite NaA by molecular simulation
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