当前位置: X-MOL 学术Macromol. Theor. Simul. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Adding Nonconnected Monomers to Manage the Layering Crystallization of Polymers on Athermal Substrate
Macromolecular Theory and Simulations ( IF 1.4 ) Pub Date : 2017-12-11 , DOI: 10.1002/mats.201700068
Huan Yang 1 , Xue-Zheng Cao 1, 2 , Bin Zhou 1 , Yong-Song Liu 1 , Chen-Xu Wu 3
Affiliation  

Layering crystallization of polymers has extensive interests for achieving multifunctional materials with tailored applications. However, it is difficult to form polymer crystal on athermal substrate due to the conformational entropy loss of polymer chains if they are flattened against the substrate surface. Using molecular dynamics (MD) simulations, it is confirmed that layering crystallization of polymers can be intrigued after blending the polymers with nonconnected monomers in between two athermal parallel substrates. The layering crystal area of polymers extends as increasing the bulk volume fraction of nonconnected monomers. It is proposed that the conformational entropy loss of the crystallized polymers is compensated by an increase of the translational entropy of nonconnected monomers. The thickness of the layering crystal of polymers is verified to be targetedly controllable through tuning the bulk volume fraction of nonconnected monomers. This study leads to a simulation and theory basis for the experimental design of thickness‐desired layering crystal of polymers without incorporating an enthalpical contribution of polymer‐substrate attraction.

中文翻译:

添加非连接单体以管理无热基质上聚合物的分层结晶

聚合物的分层结晶对于通过定制应用获得多功能材料具有广泛的兴趣。但是,如果聚合物链相对于基底表面变平,则由于在聚合物基底上的构象熵损失,难以在无热基底上形成聚合物晶体。使用分子动力学(MD)模拟,证实了在两个非热平行基板之间将聚合物与非连接单体共混后,可以吸引聚合物的分层结晶。聚合物的分层晶体面积随着未连接单体的体积分数的增加而延伸。提出结晶聚合物的构象熵损失可以通过增加未连接单体的翻译熵来补偿。通过调节未连接单体的体积分数,证实了聚合物层状晶体的厚度可有针对性地控制。这项研究为不需考虑聚合物-基质吸引的焓贡献的聚合物厚度期望的层状晶体实验设计提供了模拟和理论基础。
更新日期:2017-12-11
down
wechat
bug