Modelling of the diffusion of carbon dioxide in polyimide matrices by computer simulation

Computer aided molecular modelling is used to visualize the motion of CO2 gas molecules inside a polyimide polymer matrix. The polymers simulated are two 6FDA-bases polyimides, 6FDA-4PDA and 6FDA-44ODA. These polymers have also been synthesized in our laboratory, and thus the simulated properties could directly be compared with “real-world” data. The simulation experiments have been performed using the GROMOS1 package. The polymer boxes were created using the soft-core method, with short (11 segments) chains. This results in highly relaxed and totally amorphous polyimide matrices. The motion of randomly placed CO2 molecules in the boxes during molecular dynamics runs was followed, revealing three types of motion: jumping, continuous- and trapped motion. The calculated diffusivities are unrealistic, but possible shortcomings in our model are given

SPH Simulations of Galactic Gaseous Disk with Bar: Distribution and Kinematic Structure of Molecular Clouds toward the Galactic Center

We have performed Smoothed Particle Hydrodynamic (SPH) simulations to study the response of molecular clouds in the Galactic disk to a rotating bar and their subsequent evolution in the Galactic Center (GC) region. The Galactic potential in our models is contributed by three axisymmetric components (massive halo, exponential disk, compact bulge) and a non-axisymmetric bar. These components are assumed to be invariant in time in the frame corotating with the bar. Some noticeable features such as an elliptical outer ring, spiral arms, a gas-depletion region, and a central concentration have been developed due to the influence of the bar. The rotating bar induces non-circular motions of the SPH particles, but hydrodynamic collisions tend to suppress the random components of the velocity. The velocity field of the SPH particles is consistent with the kinematics of molecular clouds observed in HCN (1-0) transition; these clouds are thought to be very dense clouds. However, the l-v diagram of the clouds traced by CO is quite different from that of our SPH simulation, being more similar to that obtained from simulations using collisionless particles. The $l-v$ diagram of a mixture of collisional and collisionless particles gives better reproduction of the kinematic structures of the GC clouds observed in the CO line. The fact that the kinematics of HCN clouds can be reproduced by the SPH particles suggests that the dense clouds in the GC are formed via cloud collisions induced by rotating bar.Comment: 31 pages, 10 pigures, accepted for publication in Ap

A model for the orientational ordering of the plant microtubule cortical array

The plant microtubule cortical array is a striking feature of all growing plant cells. It consists of a more or less homogeneously distributed array of highly aligned microtubules connected to the inner side of the plasma membrane and oriented transversely to the cell growth axis. Here we formulate a continuum model to describe the origin of orientational order in such confined arrays of dynamical microtubules. The model is based on recent experimental observations that show that a growing cortical microtubule can interact through angle dependent collisions with pre-existing microtubules that can lead either to co-alignment of the growth, retraction through catastrophe induction or crossing over the encountered microtubule. We identify a single control parameter, which is fully determined by the nucleation rate and intrinsic dynamics of individual microtubules. We solve the model analytically in the stationary isotropic phase, discuss the limits of stability of this isotropic phase, and explicitly solve for the ordered stationary states in a simplified version of the model.Comment: 15 pages, 5 figure

The properties of the Galactic bar implied by gas kinematics in the inner Milky Way

Longitude-velocity (l-V) diagrams of H I and CO gas in the inner Milky Way have long been known to be inconsistent with circular motion in an axisymmetric potential. Several lines of evidence suggest that the Galaxy is barred, and gas flow in a barred potential could be consistent with the observed ``forbidden'' velocities and other features in the data. We compare the H I observations to l-V diagrams synthesized from 2-D fluid dynamical simulations of gas flows in a family of barred potentials. The gas flow pattern is very sensitive to the parameters of the assumed potential, which allows us to discriminate among models. We present a model that reproduces the outer contour of the H I l-V diagram reasonably well; this model has a strong bar with a semimajor axis of 3.6 kpc, an axis ratio of approximately 3:1, an inner Lindblad resonance (ILR), and a pattern speed of 42 km/s/kpc, and matches the data best when viewed from 34\deg to the bar major axis. The behavior of the models, combined with the constraint that the shocks in the Milky Way bar should resemble those in external barred galaxies, leads us to conclude that wide ranges of parameter space are incompatible with the observations. In particular we suggest that the bar must be fairly strong, must have an ILR, and cannot be too end-on, with the bar major axis at 35\deg +/- 5\deg to the line of sight. The H I data exhibit larger forbidden velocities over a wider longitude range than are seen in molecular gas; this important difference is the reason our favored model differs so significantly from other recently proposed models.Comment: 23 pages, 14 figures, 1 table, uses emulateapj and psfig, 640 kb. Submitted to Ap