Abstract A deterministic modelling approach is developed to predict the internal structure of gradient copolymer chains. A key innovation of the modelling approach is the introduction of a positional variable that gives direct access to quantitative gradient characteristics: the ensemble average composition and the gradient deviation. This positional variable is used to develop multi-dimensional population balance equations that can be solved numerically to calculate gradient quality measures. The methodology is illustrated using the gradient copolymerisation of ethylene and 1-octene via coordinative chain transfer mechanism, which is representative of a variety of polymerisation schemes for gradient copolymers. Simulation results are validated with those obtained by stochastic simulations which, until now, were the only means of predicting detailed gradient quality.

中文翻译：

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共聚物中位置梯度的确定性模型

摘要 开发了一种确定性建模方法来预测梯度共聚物链的内部结构。建模方法的一个关键创新是引入了一个位置变量，它可以直接访问定量梯度特征：集合平均成分和梯度偏差。这个位置变量用于开发多维人口平衡方程，可以通过数值求解来计算梯度质量度量。使用乙烯和 1-辛烯通过配位链转移机制的梯度共聚来说明该方法，这是梯度共聚物的各种聚合方案的代表。模拟结果通过随机模拟获得的结果进行验证，到目前为止，