The Molecular Simulation And Performance Of Polyhedral Oligomeric Silsesquioxane

The Molecular Dynamics(MD) and Dissipative Partical Dynamics (DPD) were studied on the structure of the Octaphenyl Silsesquioxane(OPS), also the self-assembly configuration and the surface tension of OPS in different conditions. The minimum surface tension system was abtained in the selective solvent is good for OPS with rigid segment and neutrally poor solvent with solft segment. Distribution of the compontents was well-distributed at fifferent overall volume fraction,however,the surface tension will increase with the high solvent overall volume fraction.The simulation of the Octamidocyanogen-phenyl Silsesquioxane (OAPS) in the P-(2-oxazoline) -benzoxazine(POB) composites was carried out by use of the molecular dynamics simulation and the Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field at 300 K. The diffusion coefficient, the pair correlation function of OAPS in the POB/OAPS system and the structure of the system were obtained. The compatibility and thermal property of the POB/OAPS system with different contents of OAPS was also discussed. The result of the experiment is in agreement with one of the simulation. Finally, the excellent capability POB/OAPS system weight 0.5 percent was obtained.The simulation of the OPS in the Polypropylene(PP) composites was carried out by use of the molecular dynamics simulation and the COMPASS force field. The diffusion coefficient, the pair correlation function of OPS in the PP/OPS system and the structure of the system were obtained. The strong interaction between OPS and PP compontent was found after analyze the diffusion coefficient. The grain diameter of PP was minished with few(1%wt) OPS to add in the PP/OPS system. The main movement of OPS in the PP/OPS system is foveole transition and the energy fluctuation of PP/OPS system is big ,thus ,the PP/OPS system will not have good capabilities in the continue changed pressure environment.