Effect of homopolymer matrix on diblock copolymer grafted nanoparticle conformation and potential of mean force: A molecular simulation study |
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| Authors: | Carla E Estridge Arthi Jayaraman |
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| Affiliation: | 1. Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado;2. Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware;3. Department of Materials Science and Engineering, University of Delaware, Newark, Delaware |
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| Abstract: | We study the effect of homopolymer A or B matrix on the conformations and effective interactions of AB diblock copolymer grafted particles using coarse‐grained molecular dynamics simulations. In an A homopolymer matrix we observe patchy conformations within the AB diblock copolymer grafted layer, where the number of B patches is controlled by the A‐A attractive interaction strength. In a B homopolymer matrix the grafted particle takes on a core‐corona conformation, where the inner A block aggregates near the particle surface and the outer B block forms a corona that interacts with the B matrix. The potential of mean force (PMF) between two particles in an A homopolymer matrix has a long‐ranged attractive well with a minima at intermediate distances corresponding to the location of the outer B block patches. The PMF between two particles in a B homopolymer matrix has an attractive well at short interparticle distances corresponding to the size of the inner A block. We isolate the contribution of the homopolymer matrix on the PMF between the two diblock copolymer grafted particles, by deducting the PMF in the absence of a matrix, assuming the contributions of the grafted particle and matrix to the PMF to be additive. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 76–88 |
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| Keywords: | diblock copolymers molecular dynamics molecular modeling nanocomposites |
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