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首页> 外文期刊>Journal of Materials Chemistry, C. materials for optical and electronic devices >Functionalization of molecular glasses: effect on the glass transition temperature
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Functionalization of molecular glasses: effect on the glass transition temperature

机译：分子玻璃的功能化：对玻璃化转变温度的影响

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摘要

Molecular glasses constitute an appealing class of materials combining the advantages associated with small molecules with the potential to form glassy phases. However, the current design of functional molecular glasses is highly dependent on a trial and error approach. By achieving a better understanding of the microscopic behaviors that govern the propensity of a system to generate a glassy state, the glassy behavior of new molecules can be identffied before their synthesis. Full-atomistic simulation is genuinely invaluable for achieving this goal. A series of functionalized triazine-based molecular glasses previously synthesized and characterized were thus used as models to carry out simulations. To estimate the link between microscopic calculations and macroscopic properties, mechanical equilibrium and isotropy have first to be achieved. The reproducibility of the simulation results and their linear correlations with experimental data are two essential criteria for corroborating the validity of our method. Mobility of the core and the functional "headgroups" can then be interpreted, rationalizing the effect of molecular structure on the formation of glasses, and on the important differences in T_g observed for this series of compounds.
机译：分子玻璃构成一类有吸引力的材料，结合了与小分子相关的优点以及形成玻璃相的潜力。然而，当前功能分子玻璃的设计高度依赖于反复试验的方法。通过更好地了解控制系统生成玻璃态倾向的微观行为，可以在合成之前识别新分子的玻璃态行为。完全原子模拟对于实现该目标确实是无价的。因此，先前合成和表征的一系列功能化的基于三嗪的分子玻璃被用作模型来进行模拟。为了估计微观计算和宏观性能之间的联系，必须首先实现机械平衡和各向同性。仿真结果的可重复性及其与实验数据的线性相关性是证实我们方法有效性的两个基本标准。然后可以解释核心和功能性“头基”的移动性，从而合理化分子结构对玻璃形成的影响，以及对这一系列化合物观察到的T_g的重要差异。

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