Monte Carlo Simulation of Polymerization in a pipe flow reactor

• Main Authors: Chun-Jung Kan, 甘峻榮
• Other Authors: c.c.Hua
• Format: Others
• Language: zh-TW
• Published: 2002
• Online Access: http://ndltd.ncl.edu.tw/handle/13844674953603191237

碩士 === 國立中正大學 === 化學工程研究所 === 90 === Abstract A Monte Carlo scheme is employed to simulate free-radical polymerizations. The simulation results for both the time evolution of the free radical concentration as well as the final molecular weight distribution are found to agree excellently with existing analytical solutions. As a further application, polymerization of ethylene in a pipe-flow reactor is considered. Monte Carlo method is used to obtain the exact molecular distributions at different stages of polymerization. At the same time, a molecular theory based on the tube model is introduced to evaluate the polymer viscosity. By incorporating the previous results into the balance equations that describe the conservation of mass and energy of the system, we are able to achieve a more realistic description of the polymerization conditions. In particular, two different types of molecular weight distributions---the Gauss and the GEX distributions---are checked with the current simulation result. Except for the early stage of polymerization, the latter is generally found to do a better job in describing the simulation data for the molecular distribution.