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摘要翻译：
提出了一种新的生成聚合物熔体粗颗粒模型构型的方法。这种方法主要受化学“自由基聚合”的启发，分为三个阶段：(i)自由基的成核（反应分子缓存单体）；(ii)在单体溶剂中生长链；(iii)终止：自由基的湮灭和残余单体的去除。这种方法的主要兴趣在于松弛是随着链的产生而进行的。生成了纯的单分散和多分散聚合物熔体，并与Auhl等人的推离法生成的构型进行了比较。通过对其静态性质（回转半径、均方内距离、缠结长度）的详细研究，证实了自由基聚合工艺适合于生成平衡熔体。该方法是灵活的，可以适应于生成纳米结构的聚合物，即二嵌段和三嵌段共聚物。
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英文标题：
《Polymer chain generation for coarse-grained models using radical-like
polymerization》
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作者：
Fabien Leonforte (MATEIS), Michel Perez (MATEIS), Olivier Lame
(MATEIS), Jena-Louis Barrat (LPMCN)
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最新提交年份：
2007
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分类信息：
一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
An innovative method is proposed to generate configurations of coarse grained models for polymer melts. This method, largely inspired by chemical ``radical polymerization'', is divided in three stages: (i) nucleation of radicals (reacting molecules caching monomers); (ii) growth of chains within a solvent of monomers; (iii) termination: annihilation of radicals and removal of residual monomers. The main interest of this method is that relaxation is performed as chains are generated. Pure mono and poly-disperse polymers melts are generated and compared to the configurations generated by the Push Off method from Auhl et al.. A detailed study of the static properties (gyration radius, mean square internal distance, entanglement length) confirms that the radical-like polymerization technics is suitable to generate equilibrated melts. The method is flexible, and can be adapted to generate nano-structured polymers, namely diblock and triblock copolymers.
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PDF链接：
https://arxiv.org/pdf/712.374
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