Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland.
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
Int J Mol Sci. 2022 Jun 25;23(13):7064. doi: 10.3390/ijms23137064.
The presented research focuses on the synthesis and structure-properties relationship of poly(carbonate-urea-urethane) (PCUU) systems including investigations on shape-memory effect capability. Furthermore, we approached the topic from a broader perspective by conducting extensive analysis of the relationship between the synthesized compounds and the results of computer simulations by means of the Monte Carlo method. For the first time, by using a unique simulation tool, the dynamic lattice liquid model (DLL), all steps of multi-step synthesis of these materials were covered by the simulations. Furthermore, broad thermal, mechanical, and thermomechanical characterization of synthesized PCUUs was performed, as well as determining the shape-memory properties. PCUUs exhibited good mechanical properties with a tensile strength above 20 MPa, elongation at break around 800%, and an exhibited shape-memory effect with shape fixity and shape recovery ratios above 94% and 99%, respectively. The dynamic lattice liquid model was employed to show the products and their molar mass distribution, as well as monomer conversion or the dispersity index for individual reaction steps. The results obtained in the following manuscript allow the planning of syntheses for the PCUUs of various structures, including crosslinked and soluble systems, which can provide a broad variety of applications of these materials, as well as a better understanding of the composition-properties relationship.
本研究专注于聚（碳酸酯-脲-氨酯）（PCUU）体系的合成及结构-性能关系，包括对形状记忆效应能力的研究。此外，我们通过使用蒙特卡罗方法的计算机模拟，从更广泛的角度研究了合成化合物与结果之间的关系。首次使用独特的模拟工具——动态晶格液体模型（DLL），模拟涵盖了这些材料多步合成的所有步骤。此外，还对合成的 PCUUs 进行了广泛的热学、力学和热机械性能表征，并确定了其形状记忆性能。PCUUs 表现出良好的力学性能，拉伸强度超过 20 MPa，断裂伸长率约为 800%，形状固定率和形状恢复率分别超过 94%和 99%，表现出形状记忆效应。动态晶格液体模型用于展示产物及其摩尔质量分布，以及单体转化率或各反应步骤的分散指数。本文获得的结果可用于规划各种结构的 PCUUs 合成，包括交联和可溶性体系，这可为这些材料的广泛应用提供可能，并更好地理解组成-性能关系。
