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arXiv · 2305.04902

Fine-Tuning of Colloidal Polymer Crystals by Molecular Simulation

Miguel Herranz·Clara Pedrosa·Daniel Martinez-Fernandez·Katerina Foteinopoulou·Nikos Ch. Karayiannis·Manuel Laso
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Abstract

Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned through the range of attraction. In three dimensions these include the face centered cubic, hexagonal close packed, simple hexagonal and body centered cubic crystals and the Frank-Kasper phase. A simple geometric model is proposed, based on the concept of cumulative neighbours of ideal crystals, which can accurately predict most of the observed structures and the corresponding transitions. The attraction range can thus be considered as an adjustable parameter for the design of colloidal polymer crystals with tailored morphologies.

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Miguel Herranz, Clara Pedrosa, Daniel Martinez-Fernandez, Katerina Foteinopoulou, Nikos Ch. Karayiannis, Manuel Laso. 2023-05-08. Fine-Tuning of Colloidal Polymer Crystals by Molecular Simulation. https://doi.org/10.1103/physreve.107.064605

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