Monte Carlo simulation of styrene-acrylonitrile single chain
The composition and distribution of polymer chains are of paramount importance for the performance of polymers.To address this,this paper,based on a monomer formulation from a certain company,firstly established a binary copolymer chain growth model.Employing the Monte Carlo method,we simulated the chain growth process of styrene-acrylonitrile copolymer single chains and analyzed how the monomer ratio affected the conversion rate and acrylonitrile binding ratio.Additionally,we investigated the impact of staged feedstock addition on product structure uniformity.The results reveal that,when the conversion rate exceeded 91％,the variation in acrylonitrile binding rate exceeded 0.5％,leading to an uneven distribution of the copolymer.Within the simulately studied range,a lower acrylonitrile content in the feedstock(greater than 25％)results in a more uniform copolymer product,widening the adjustable conversion rate range.When the acrylonitrile content in the feedstock ranged from 27％—35％and the conversion rate exceeded 85.0％,the instantaneous binding rate of acrylonitrile fluctuated within a range of only±0.5％,and the average binding rate of acrylonitrile exhibited variations of less than 1％.Furthermore,a staged feedstock approach proved effective in enhancing the sequence uniformity of the copolymer.When the monomer ratio shifted from 67/33 with a conversion rate of 91％to 98％,the instantaneous acrylonitrile binding rate fluctuated by less than±0.5％,and the average binding rate of acrylonitrile exhibited variations of less than 1％.These findings provided a foundational dataset and theoretical guidance for similar system studies and the stable production of industrial products.
polymer polyether polyolsMonte Carlo methodmonomer ratiobinary copolymerizationsingle-chain simulation
万方数据
维普
