Soft Matter Systems Research Group, Center for Simulational Physics, Department of Physics and Astronomy, The University of Georgia, Athens, Georgia 30602, USA.
Phys Rev E. 2023 Mar;107(3):L032501. doi: 10.1103/PhysRevE.107.L032501.
Systematic microcanonical inflection-point analysis of precise numerical results obtained in extensive generalized-ensemble Monte Carlo simulations reveals a bifurcation of the coil-globule transition line for polymers with a bending stiffness exceeding a threshold value. The region, enclosed by the toroidal and random-coil phases, is dominated by structures crossing over from hairpins to loops upon lowering the energy. Conventional canonical statistical analysis is not sufficiently sensitive to allow for the identification of these separate phases.
通过对广泛的广义系综蒙特卡罗模拟中获得的精确数值结果进行系统的微正则拐点分析,揭示了具有弯曲刚度超过阈值的聚合物的线圈-球转变线的分岔。由环形和无规线团相所包围的区域,主要由结构组成,这些结构在降低能量时从发夹结构转变为环结构。传统的正则统计分析不够敏感,无法识别这些单独的相。