Molecular Dynamic Simulation Research Of Phenylene-surfide

Molecular dynamics (MD) simulation method solves the classical equations of motion (Newton equation) for a system of N atoms interacting according to a force field. In this way, an MD simulation generates a trajectory that describes the change of dynamics variables with time, from which the macroscopic properties (energy, pressure, etc.) can be calculated.MD simulation can give apparent images of theoretical models at atomic and molecular level, and has been developed very quickly in the past decades.Now it has become powerful tools in the researches of Material Science, Chemistry, Physics and Biology.In this thesis, MD simulation method has been used to Prediction for Molecular Weight Distribution of Phenylene-sufide,Structure and Rheology of Molten Phenylene-sufide,The main results of the thesis are as follows:(1) researched computer predicting method for molecular weight Distribution of Phenylene-sufide. polymer melts entanglement chain state and structure are essential defining to the rheological properties, using this phenomena can determine polydispersity ratio (?)₂/(?)_n values by fitting the simulation viscosity data to the experimental data of melts in 2830C. The Slip-link model applies to attain simulation rheological data of same conditions. The simulation results: viscosity data fitting very well in low angular frequency, the other part derivation is small than 5%,the Prediction method adapt to process engineering application.(2) Research visualization characteristic technology of melts structure from molecular size to mesocale size.For the first time simulates and attains 3D image of PPS melts molecular morphology.By means of multiscale modeling,seamless zoom computing technology, simulates Phenylene Sulfide melts micro phase structure-100nm.Those visualization structure images can not get by Scanning Electron Microscope. The research aim for summery method to visualization characteristic PPS, research from structure to flow behavior and back again. The multiscale model integrated by two parts. The first is Mesoscopic Coarse-Grained Molecular Model: simulates Polymers molecular morphology, The second is dynamic mean field Model: simulates Polymers melt morphology of a micro phase. The Coarse-Grained Model provides molecules chains Interaction parameter to dynamic mean field model, the dynamic mean field Model gives external field-Self Consistent Field to the Coarse-Grained Model. The paper applies the Multiscale model tool, simulates Phenylene Sulfide molecular melt morphology conditions of external field potentials of molecular dynamic Self Consistent Field and canonical ensembles; applies the dynamic mean field model tool simulates Phenylene Sulfide melt micro phase structure. obtained three dimension figures.