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Mesoscopic Modeling of a Highly-Ordered Sanidic Polymer Mesophase and Comparison With Experimental Dataстатья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 11 мая 2022 г.
- Авторы: Wood Emma, Greco Cristina, Ivanov Dimitri A., Kremer Kurt, Daoulas Kostas
- Журнал: Journal of Physical Chemistry B
- Том: 126
- Номер: 11
- Год издания: 2022
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 2285
- Последняя страница: 2298
- DOI: 10.1021/acs.jpcb.1c10599
- Аннотация: Board-shaped polymers form sanidic mesophases: assemblies of parallel lamellae of stacked polymer backbones separated by disordered side chains. Sanidics vary significantly with respect to polymer order inside their lamellae, making them “stepping stones” toward the crystalline state. Therefore, they are potentially interesting for studying crystallization and technological applications. Building on earlier mesoscopic models of the most disordered sanidics Σd, we focus on the other extreme, near-crystalline order, and develop a generic model that captures a highly ordered Σr mesophase. Polymers are described by generic hindered-rotation chains. Anisotropic nonbonded potentials, with strengths comparable to the thermal energy, mimic board-like monomer shapes. Lamellae equilibrated with Monte Carlo simulations, for a broad range of model parameters, have intralamellar order typical for Σr mesophases: periodically stacked polymers that are mutually registered along their backbones. Our mesophase shows registration on both monomer and chain levels. We calculate scattering patterns and compare with data published for highly ordered sanidic mesophases of two different polymers: polyesters and polypeptoids. Most of the generic structural features that were identified in these experiments are present in our model. However, our mesophase has correlations between chains located in different lamellae and is therefore closer to the crystalline state than the experimental samples.
- Добавил в систему: Иванов Дмитрий Анатольевич