Monte Carlo simulation of a polymer-analogous reaction in a polymer blend |
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Authors: | A V Chertovich D V Guseva E N Govorun Ya V Kudryavtsev A D Litmanovich |
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Institution: | (1) National Creative Research Initiative Center for Block Copolymer Self-Assembly and Department of Chemical Engineering, Pohang University of Science and Technology, Pohang, Kyungbuk, 790–784, 125, Republic of Korea;(2) Department of Polymer Engineering, The University of Akron, Akron, OH 44325, USA |
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Abstract: | The autocatalytic polymer-analogous reaction A → B in a blend composed of two contacting layers of compatible homopolymers
A and B is studied by numerical simulation using the dynamic continuum Monte Carlo method. The evolution of the numerical
density of units A and units initially belonged to the chains of homopolymer A is investigated in the course of the reaction
and interdiffusion. Local characteristics of the distribution of the homopolymer with respect to its composition and blocks
A and B with respect to their length are calculated at different times. The dispersions of the above distributions are appreciably
higher than the corresponding dispersion of the Bernoullian copolymer of the same average composition, despite the random
character of the reaction. This effect can be provided by changes in the composition of the blend on the scale of the reacting
chain as well as by the diffusive mixing of the above chains. For the products of the polymer-analogous reaction, the broadening
of the compositional distribution is predicted also by the theoretical model, which describes interdiffusion in the reacting
system on scales that are markedly greater than the size of a polymer chain. |
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