Computer Simulation For The Effect Of The Dormant Time Distribution On The Structure Of Atom Transfer Radical Polymer

In this thesis the segment length distribution and the molecular weight distribution of the Intermittent Atom Transfer Radical polymerization products was studied in system by computer simulation with the method of Monte Carlo.The basic simulation model which is proposed to deal with the statistical structures of the products of intermittent living polymerizations is a duality Markov chain it is rely on the original steady-state ATRP model. In the steady state conditions, by given the reaction probability and the dormant time distribution function of the chain growth, the computer will generate a markov chain with the dormant/activate reaction according a random process. When the monomer has been used up, many chains were generated, the dormant unit which did not produce the actual chain structure was filtered. The segment length distribution and the molecular weight distribution of the filtered chains will be statistics. By designing the different dormant time distribution function, so as to represent the different distribution functions arising from the molecular weight distribution of polymer chain.This paper describes the Monte Carlo method of probability models first, computer simulation-is given from the principle of the algorithm model is based, and describe the steps of the algorithm model. Then specify the steps of a computer algorithm, fundamental algorithms and procedures to achieve given the process, in this process, all the chains will all stored in the string to the statistics. Finally, a simulation experiment described in different time distribution function of the impact test results.Adopted two new probability distribution function:Gaussian distribution function and Poisson distribution function, this function is a random number library, sleep time will be the probability of a random number library decided that during the simulation of the dormant species to time, when a specified time sleep kind of resurrection. The resulting polymer chain segment length distribution and molecular weight distribution of the statistics, will be aggregated with the theoretical results and the distribution of the original Flory model comparison, to make a long section of the distribution curve and molecular weight distribution curve of atom transfer radical aggregation structure of the product. No matter how changing the dormant time distribution function parameter by computer simulation, the segment length distribution and the molecular weight distribution are same between the obtained product compared with the conventional radical polymerization product, and the simulation program is right by comparing with the original simulation model, so we can make a conclusion that the dormant time distribution do not affect the polymerization product molecular weight distribution in the atom transfer radical polymerization.