Effect of Pre-Shear and Dispersity on Crystallization of a Model Polymer with Soft Pair Interactions using Molecular Dynamics Simulations
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arXiv
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| Formato: | Preprint |
| Publicado: |
2026
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| _version_ | 1866917403796963328 |
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| author | Koulaxizis, Tzortzis Statt, Antonia |
| author_facet | Koulaxizis, Tzortzis Statt, Antonia |
| contents | Polymer crystallization is a process of great interest in both fundamental theory and industrial settings, particularly in polymer processing and applications involving semi-crystalline materials. The effect of processing on the initial stages of crystallization is not fully understood. Our study investigates the influence of pre-shear on monodisperse melts and bidisperse blends of a generic, segmentally coarse-grained polymer model. Through molecular dynamics simulations, we explore how polydispersity affects crystallization, where we found that the addition of short chains to a melt of longer chains increased the final crystallinity by about 10%, and increased the initial growth rate by roughly a factor of two. In contrast, however, pre-shearing the hot melt before quenching only showed a minor increase in both growth rates and final crystallinty, except in monodisperse melts of short chains. Crystal grain shapes were most influenced by pre-shearing monodisperse melts, where both asphericity and prolateness decreased. Additionally, we determined topological connectivity of crystal grains through tie- and loop-chain analysis. Again, only monodisperse melts showed a significant increase of tie chain fractions with pre-shear, while all other systems showed only modest increases. Our findings provide insight into the changes of crystallinity and cluster morphologies that emerge when pre-sheared, offering a deeper understanding of the initial crystallization processes in polymer melts when subjected to pre-shear. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_11706 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Effect of Pre-Shear and Dispersity on Crystallization of a Model Polymer with Soft Pair Interactions using Molecular Dynamics Simulations Koulaxizis, Tzortzis Statt, Antonia Soft Condensed Matter Polymer crystallization is a process of great interest in both fundamental theory and industrial settings, particularly in polymer processing and applications involving semi-crystalline materials. The effect of processing on the initial stages of crystallization is not fully understood. Our study investigates the influence of pre-shear on monodisperse melts and bidisperse blends of a generic, segmentally coarse-grained polymer model. Through molecular dynamics simulations, we explore how polydispersity affects crystallization, where we found that the addition of short chains to a melt of longer chains increased the final crystallinity by about 10%, and increased the initial growth rate by roughly a factor of two. In contrast, however, pre-shearing the hot melt before quenching only showed a minor increase in both growth rates and final crystallinty, except in monodisperse melts of short chains. Crystal grain shapes were most influenced by pre-shearing monodisperse melts, where both asphericity and prolateness decreased. Additionally, we determined topological connectivity of crystal grains through tie- and loop-chain analysis. Again, only monodisperse melts showed a significant increase of tie chain fractions with pre-shear, while all other systems showed only modest increases. Our findings provide insight into the changes of crystallinity and cluster morphologies that emerge when pre-sheared, offering a deeper understanding of the initial crystallization processes in polymer melts when subjected to pre-shear. |
| title | Effect of Pre-Shear and Dispersity on Crystallization of a Model Polymer with Soft Pair Interactions using Molecular Dynamics Simulations |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2604.11706 |