论文标题
比较柔性和半灵聚合物的构象相行为
Comparison of Conformational Phase Behavior for Flexible and Semiflexible Polymers
论文作者
论文摘要
我们采用了最近引入的广义微型拐点方法来对柔性和半循环聚合物中相变的统计分析，并研究了弯曲刚度对随机圈，小球和伪晶构象之间过渡的特征和过渡顺序的影响。通过广泛的复制 - 交换蒙特卡洛模拟获得了对本研究所需的微型熵及其衍生物的高临界估计。我们观察到，向紧凑阶段的过渡行为随着弯曲刚度的增加而定性变化。尽管$θ$塌陷过渡受到较小的影响，但一旦弯曲效应主导着有吸引力的单体 - 单体摩谱剂相互作用，柔性聚合物的一阶液体固体过渡特征就停止了。
We employ the recently introduced generalized microcanonical inflection point method for the statistical analysis of phase transitions in flexible and semiflexible polymers and study the impact of the bending stiffness upon the character and order of transitions between random-coil, globules, and pseudocrystalline conformations. The high-accuracy estimates of the microcanonical entropy and its derivatives required for this study were obtained by extensive replica-exchange Monte Carlo simulations. We observe that the transition behavior into the compact phases changes qualitatively with increasing bending stiffness. Whereas the $Θ$ collapse transition is less affected, the first-order liquid-solid transition characteristic for flexible polymers ceases to exist once bending effects dominate over attractive monomer-monomer interactions.
