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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)
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Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)

机译：聚合物不同晶体改性之间熵驱动相变的原子模型：聚（3-烷基噻吩）的情况

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摘要

Polymorphism and related solid-state phase transitions affect the structure and morphology and hence the properties of materials, but they are not-so-well understood. Atomistic computational methods can provide molecular-level insights, but they have rarely proven successful for transitions between polymorphic forms of crystalline polymers. In this work, we report atomistic molecular dynamics (MD) simulations of poly(3-alkylthiophenes) (P3ATs), widely used organic semiconductors to explore the experimentally observed, entropy-driven transition from form II to more common form I type polymorphs, or, more precisely, to form I mesophases. The transition is followed continuously, also considering X-ray diffraction evidence, for poly(3-hexylthiophene) (P3HT) and poly(3-butylthiophene) (P3BT), evidencing three main steps: (i) loss of side chain interdigitation, (ii) partial disruption of the original stacking order and (iii) reorganization of polymer chains into new, tighter, main-chain stacks and new layers with characteristic form I periodicities, substantially larger than those in the original form II. The described approach, likely applicable to other important transitions in polymers, provides previously inaccessible insight into the structural organization and disorder features of form I structures of P3ATs, not only in their development from form II structures but also from melts or solutions.
机译：多态性和相关的固态相变影响结构和形态和材料因此性能，但它们不那么清楚。原子论的计算方法可以提供分子水平的见解，但他们很少被证明是成功的结晶聚合物的多晶型之间的转换。在这项工作中，我们报告原子论分子动力学（MD）的聚模拟（3-烷基噻吩）（P3ATs），广泛用于有机半导体探索到更常见的形式I型多晶型物从形式II实验观察到的，熵驱动的过渡，或更准确地说，形成我中间相。过渡连续，接着，还考虑X射线衍射的证据，对于聚（3-己基噻吩）（P3HT）和聚（3-丁基噻吩）（P3BT），证明三个主要步骤：（i）侧链交错的损失，（ ii）所述原始层叠顺序和（iii）聚合物链进入新的，更严格的，主链栈和带有特性形式I周期性新的层，基本上比在原始形式II较大的重组部分中断。所描述的方法，可能适用于其他重要的转变聚合物中，提供了以前无法进入的洞察组织结构和形式的障碍特点P3ATs的我的结构，不仅从形式II建筑的发展历程，也从熔体或溶液。

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    Casalegno Mose; Nicolini Tommaso; Famulari Antonino; Raos Guido; Po Riccardo; Meille Stefano V.;

  • 作者单位

    Politecn Milan Dipartimento Chim Mat &

    Ingn Chim G Natta Via Mancinelli 7 I-20131 Milan MI Italy;

    Politecn Milan Dipartimento Chim Mat &

    Ingn Chim G Natta Via Mancinelli 7 I-20131 Milan MI Italy;

    Politecn Milan Dipartimento Chim Mat &

    Ingn Chim G Natta Via Mancinelli 7 I-20131 Milan MI Italy;

    Politecn Milan Dipartimento Chim Mat &

    Ingn Chim G Natta Via Mancinelli 7 I-20131 Milan MI Italy;

    Eni SpA Res Ctr Renewable Energies &

    Environm Ist Guido Donegani Via Fauser 4 I-28100 Novara NO Italy;

    Politecn Milan Dipartimento Chim Mat &

    Ingn Chim G Natta Via Mancinelli 7 I-20131 Milan MI Italy;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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