Conformational statistics of polymer chains in the interphase of semi-crystalline polymers
Conformational statistics of polymer chains in the interphase of semi-crystalline polymers
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DOI：
10.1016/s1089-3156(99)00063-x
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发表时间：
2000-01-01
期刊：
影响因子：
--
通讯作者：
Rutledge, GC
中科院分区：
文献类型：
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作者：
Balijepalli, S;Rutledge, GC
用非晶格蒙特卡罗方法研究了半结晶聚合物界面相的微观结构。在这种方法中，构象空间由环，桥和尾巴的链人口探索通过强大的切割和拼接移动在真实的空间。模拟捕捉最可能的平衡分布。环和尾的人口遵循截断指数分布和人口的桥梁显示最大值作为链长的函数。对于柔性链的模拟，30-45%的链形成相邻的入口折叠。分子量的影响进行了研究。桥人口被发现从5增加到10%，为研究的相间厚度，作为模拟的材料的分子量从类似于8000 gm/gmol增加到类似于30 000 gm/gmol。一个高斯模型的相间已经开发和非相互作用的幻影链的模拟相比。分布在长链长度处匹配良好，在短链长度处偏离。(C)2000爱思唯尔科技有限公司版权所有。
The microscopic structure of a semi-crystalline polymer interphase has been investigated by off-lattice Monte Carlo techniques for polyethylene-like flexible chains. In this approach, the conformational space consisting of chain populations of loops, bridges and tails is explored by robust cutting and splicing moves in real space. The simulations capture the most probable equilibrium distributions. The populations of loops and tails follow a truncated exponential distribution and the population of bridges shows a maximum as a function of chain length. For simulations of flexible chains, 30-45% of the chains form adjacent entry folds. The effect of molecular weight has been investigated. The bridge population is found to increase from 5 to 10%, for the interphase thicknesses studied, as the molecular weight of material simulated increases from similar to 8000 gm/gmol to similar to 30 000 gm/gmol. A Gaussian model for the interphase has been developed and compared with simulations of non-interacting phantom chains. The distributions match well at long chain lengths and deviate at short lengths. (C) 2000 Elsevier Science Ltd. All rights reserved.