A deterministic model for positional gradients in copolymers

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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.

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Kryven, I., Zhao, Y. R., McAuley, K. B., & Iedema, P. (2018). A deterministic model for positional gradients in copolymers. Chemical Engineering Science, 177, 491–500. https://doi.org/10.1016/j.ces.2017.12.017

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