Nanostructure of Free Volume in Glassy Polymers as Studied by Probe Methods and Computer Simulation

机译：用探针法和计算机模拟研究玻璃态聚合物中自由体积的纳米结构

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Several experimental methods are currently available for investigation of nanostructure of free volume in polymers: positron annihilation lifetime spectroscopy (PALS), inverse gas chromatography (IGC), ~(129)Xe-NMR, and some others. These methods differ by physical principles, size of the probe, and methodical problems that can complicate interpretation of the results. A systematic study of those methods resulted recently in two important observations: (ⅰ) a reasonable agreement is reached between the data of different methods for a given polymer and (ⅱ) the results of probe methods can be verified by computer simulation. In this work, the results of two probe methods (PALS, IGC) are compared with each other and with the predictions based on molecular simulation of the nanostructure of two groups of polymers: (ⅰ) high free volume materials, i.e. poly(trimethylsilyl-1-propyne) and amorphous Teflons AF) and (ⅱ) conventional glassy polymers (Si- and F-containing polystyrene derivatives).

机译：目前有几种实验方法可用于研究聚合物中自由体积的纳米结构：正电子an没寿命谱（PALS），反相气相色谱（IGC），〜（129）Xe-NMR等。这些方法的不同之处在于物理原理，探针的大小以及可能使结果解释复杂化的方法性问题。对这些方法的系统研究最近产生了两个重要观察结果：（ⅰ）对于给定的聚合物，不同方法的数据之间达成了合理的共识；（ⅱ）探针方法的结果可以通过计算机模拟进行验证。在这项工作中，将两种探针方法（PALS，IGC）的结果相互比较，并与基于两组聚合物纳米结构的分子模拟的预测结果进行了比较：（ⅰ）高自由体积材料，即聚（三甲基甲硅烷基- 1-丙炔和无定形的Teflons AF）和（ⅱ）常规玻璃状聚合物（含Si和F的聚苯乙烯衍生物）。

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《American Chemical Society Meeting on Advanced Materials for Membrane Separations; 2001; Chicago,IL; US》|2001年|P.91-105|共15页
会议地点 Chicago IL(US);Chicago IL(US)
作者
Yu. Yampolskii; V. Shantarovich; D. Hofmann; M. Heuchel;
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A. V. Topchiev Institute of Petrochemical Synthesis, 29 Leninsky Drive, 119991 Moscow, Russia;

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正文语种 eng
中图分类薄膜技术;
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1. Determination of the free volume and mobility of polymer chains in highly-permeable glassy polymers by the conformational probe method [J] . Remizov AB, Kamalova DI, Stolov AA Russian Journal of Physical Chemistry . 2005,第Suppla1期

机译：用构象探针法测定高渗透性玻璃态聚合物中聚合物链的自由体积和迁移率
2. Molecular chain plasticity model similar to crystal plasticity theory based on change in local free volume and FE simulation of glassy polymer [J] . Nada H., Hara H., Tadano Y., International Journal of Mechanical Sciences . 2015,第Null期

机译：基于局部自由体积变化和玻璃态聚合物有限元模拟的类似于晶体可塑性理论的分子链可塑性模型
3. Cavity size distributions in high free volume glassy polymers by molecular simulation [J] . Xiao-Yan Wang, Kenneth M.Lee, Ying Lu, Polymer: The International Journal for the Science and Technology of Polymers . 2004,第11期

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4. Nanostructure of Free Volume in Glassy Polymers as Studied by Probe Methods and Computer Simulation [C] . Yu. Yampolskii, V. Shantarovich, D. Hofmann, American Chemical Society . 2004

机译：通过探针方法和计算机模拟研究的玻璃聚合物中自由体积的纳米结构
5. Free volume and free volume distribution impact on transport properties in amorphous glassy polymers [D] . Wilks, Broderick Rodell 2002

机译：自由体积和自由体积分布对无定形玻璃态聚合物的传输性能产生影响
6. Effect of Rare-Earth Doping on Free-Volume Nanostructure of Ga-Codoped Glassy (As/Sb)2Se3 [O] . Yaroslav Shpotyuk 2017

机译：稀土掺杂对镓掺杂玻璃态（As / Sb）2Se3自由体积纳米结构的影响
7. The thermodynamic changes that occur upon mixing five models of formamide and three models of water, including the miscibility of these model combinations itself, is studied by performing Monte Carlo computer simulations using an appropriately chosen thermodynamic cycle and the method of thermodynamic integration. The results show that the mixing of these two components is close to the ideal mixing, as both the energy and entropy of mixing turn out to be rather close to the ideal term in the entire composition range. Concerning the energy of mixing, the OPLS/AA-mod model of formamide behaves in a qualitatively different way than the other models considered. Thus, this model results in negative, while the other ones in positive energy of mixing values in combination with all three water models considered. Experimental data supports this latter behavior. Although the Helmholtz free energy of mixing always turns out to be negative in the entire composition range, the majority of the model combinations tested either show limited miscibility, or, at least, approach the miscibility limit very closely in certain compositions. Concerning both the miscibility and the energy of mixing of these model combinations, we recommend the use of the combination of the CHARMM formamide and TIP4P water models in simulations of water-formamide mixtures. [O] . Kiss, Bálint, Fábián, Balázs, Idrissi, Abdenacer, 2017

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Nanostructure of Free Volume in Glassy Polymers as Studied by Probe Methods and Computer Simulation

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