利用类自由基聚合生成粗粒度模型的聚合物链
Polymer chain generation for coarse-grained models using radical-like polymerization
摘要：
提出了一种新的聚合物熔体粗粒度模型构型生成方法。这种方法主要受到化学“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）在单体溶剂中链的生长;（iii）终止：自由基的湮灭和残留单体的去除。这种方法的主要优点是在生成链时进行松弛。生成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比较。静态性能（回转半径，均方内部距离，缠结长度）的详细研究证实，自由基类聚合工艺是适合于产生平衡的熔体。该方法是灵活的，并且可以适于产生纳米结构的聚合物，即二嵌段和三嵌段共聚物。
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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