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Register a new userMolecular dynamics simulation of chains mobility in polyethylene crystal
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The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility drastically increases in the vicinity of the phase transition from the orthorhombic to quasi-hexagonal phase. In the quasi-hexagonal phase, the chain mobility is almost independent on temperature and inversely proportional to the chain length.
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Endothelial cells are responsible for the formation of the capillary blood vessel network. We describe a system of endothelial cells by means of two-dimensional molecular dynamics simulations of point-like particles. Cells motion is governed by the gradient of the concentration of a chemical substance that they produce (chemotaxis). The typical time of degradation of the chemical substance introduces a characteristic length in the system. We show that point-like model cells form network resembling structures tuned by this characteristic length, before collapsing altogether. Successively, we improve the non-realistic point-like model cells by introducing an isotropic strong repulsive force between them and a velocity dependent force mimicking the observed peculiarity of endothelial cells to preserve the direction of their motion (persistence). This more realistic model does not show a clear network formation. We ascribe this partial fault in reproducing the experiments to the static geometry of our model cells that, in reality, change their shapes by elongating toward neighboring cells.
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are simulated where the B2 phase of AlNi in the middle of an elongated simulation box is separated by two planar interfaces from the liquid phase, thereby considering the (100) crystal orientation. By determining the temperature dependence of the interface velocity, an accurate estimate of the melting temperature is provided. The value k=0.0025 m/s/K for the kinetic growth coefficient is found. This value is about two orders of magnitude smaller than that found in recent simulation studies of one-component metals. The classical Wilson-Frenkel model is not able to describe the crystal growth kinetics on a quantitative level. We argue that this is due to the neglect of diffusion processes in the liquid-crystal interface.
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $sigma$ are varied over a wide range and the crossover from ``mushroom to ``brush behavior is studied for three pore diameters. The monomer density profile and the distribution of the free chain ends are computed and compared to the corresponding model of polymer brushes at flat substrates. It is found that there exists a regime of $N$ and $sigma$ for large enough pore diameter where the brush height in the pore exceeds the brush height on the flat substrate, while for large enough $N$ and $sigma$ (and small enough pore diameters) the opposite behavior occurs, i.e. the brush is compressed by confinement. These findings are used to discuss the corresponding theories on polymer brushes at concave substrates.
In this paper we present an improved process for producing elastomer transistor stamps and high-mobility organic field-effect transistors (FETs) based on semiconducting acene molecular crystals. In particular, we have removed the need to use a silanized Si wafer for curing the stamps and to handle a fragile micron-thickness polydimethylsiloxane (PDMS) insulating film and laminate it, bubble free, against the PDMS transistor stamp. We find that despite the altered design, rougher PDMS surface, and lamination and measurement of the device in air, we still achieve electrical mobilities of order 10 cm^2/Vs, comparable to the current state of the art in organic FETs. Our device shows hole conduction with a threshold voltage of order -9V, which corresponds to a trap density of 1.4 x 10^10 cm^-2.
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic crystal phases of water. Our results reveal significant differences in the local orientational structure and rotational dynamics of water molecules for the two polymorphs. The probability distributions of trigonal and tetrahedral order parameters exhibit a multi-modal structure, implying the existence of significant local orientational heterogeneities, particularly in the face-centered-cubic phase. The calculated hydrogen bond statistics and dynamics provide further indications of the existence of a strongly heterogeneous and rapidly interconverting local orientational structural network in both polymorphs. We have observed a hindered molecular rotation, much more pronounced in the body-centered-cubic phase, which is reflected by the decay of the fourth-order Legendre reorientational correlation functions and angular Van Hove functions. Molecular rotation, however, is additionally hindered in the high-pressure liquid compared to the plastic crystal phase. The results obtained also reveal significant differences in the dielectric properties of the polymorphs due to the different dipolar orientational correlation characterizing each phase.
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