Phase Transition Temperature of HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene) from Molecule Dynamic Simulation

Molecule dynamics simulation was used on HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene), which is a discotic Liquid crystal. From analyzing the energy and displacement varying with the temperature, the phase transition temperature of PM6MPP can be predicted. The deviations of T-g, T-m and T-i due to the MD time scale are small enough that it should be possibly used to predict the material properties especially when more powerful computers are available.

Kinetics of Hydrogen Molecules in MAGNUM-PSI

Results from simulations of plasma and neutrals under conditions predictively characterizing the detached plasma regime in the linear machine MAGNUM-PSI are presented. The relaxation of the vibrationally excited hydrogen molecules is investigated in order to establish a relation between their relaxation and dwell times, and the role of the varions mechanisms of the molecular vibrational kinetics. Tile results obtained show that the individual vibrational states have to be inclllded in the transport code for neutrals as distinct species, since the relaxation time of tile vibrational states is sufficiently longer than the typical dwell time of hydrogen molecules in the detached plasma region. The parameters of plasma and neutrals are affected by the transport of the vibrationally excited hydrogen lnolecnles. Furthermore. the rate of molecular reconlbination is overestimated by a factor of - 5 provided that the transport of ilydrogen molecules only in their ground vibrational state is considered. The role of the various processes of vibrational kinetics is studied. The vibrational excitation through singlet electronic states ires a strong influence on the molecular densities for levels with vibrational quantum numbers v≥ 5. Vibration-vibration （V-V） collisions between vibrationally excited hydrogen molecules and vibration-translation （V-T） collisions between vibrationally excited hydrogen molecules and ground state molecules and atoms are of nlinor importance in MAGNUM-PSI.

Molecular dynamics study of the ternary compound Li3AlB2O6

A new compound with the stone cheinical composition as Li3AlB2O6 but with a different x-ray powder diffraction pattern as reported before was synthesized and studied experimentally by M. He, Chen X Let al （J. Solid State Chem. 163, 369 （2002））, but there lacks first principles study on the structure of it. Using conjugant gradient （CG） molecule dynamics （MD） simulation with a full relaxation of the atomic positions and of the shape and size of the cell, the structure of Li3AlB2O6 is studied from first principles. For the density functional, the local density approximation （LDA） and the generalized gradient approximation （GGA） forms are used respectively. Both the LDA and GGA results support the experimental structure of M. He et al. The result of MD simulation using GGA agrees with the experimental result much better. The energy bands are also studied, the band gap given by LDA and GGA are 5.65 eV, 5.34eV, respectively.

THE COLLAPSE OF POLYETHYLENE RINGS ON AN ATTRACTIVE SURFACE

Polymers exhibit extended structures at high temperatures or in good solvents and collapsed configurations at low temperatures or in poor solvents. This fundamental property is crucial to the design of materials, and indeed has been extensively studied in recent years. In this paper, the collapse of polyethylene rings on an attractive surface was investigated by using molecular dynamics simulations. It is found that the collapse of ring chains on the attractive surface is of distinct difference from their free counterparts, where the collapse becomes more continuous and a one-stage instead of two-stage collapse can be identified by the specific heat. Some hairpin-like crystal structures are found at low temperatures, which are induced by the adsorption interaction of polymer-surface. For a given chain length, the results were further compared with those of the adsorbed linear chains. Due to the topological constraint of ring chains, the number of hairpin structures is clearly less than that of the linear chains. These numerical simulations may provide some new insights into the folding of ring polymers under adsorption interactions.