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On the conformational structure of a stiff homopolymer

机译:刚性均聚物的构象结构

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It this paper we complete the study of the phase diagram and conformational states of a stiff homopolymer. It is known that folding of a sufficiently stiff chain results in formation of a torus. We find that the phase diagram obtained from the Gaussian variational treatment actually contains not one, but several distinct toroidal states distinguished by the winding number. Such states are separated by first order transition curves terminating in critical points at low values of the stiffness. These findings are further supported by the off-lattice Monte Carlo simulation. Moreover, the simulation shows that the kinetics of folding of a stiff chain passes through various metastable states corresponding to hairpin conformations with abrupt U-turns.
机译:在本文中,我们完成了对硬质均聚物的相图和构象状态的研究。已知足够硬的链的折叠导致圆环的形成。我们发现,从高斯变分法获得的相图实际上不包含一个,而是包含多个由绕组数区分的不同的环形状态。此类状态由一阶过渡曲线分隔,这些过渡曲线在低刚度值处终止于临界点。这些发现得到了格点外蒙特卡罗模拟的进一步支持。此外,仿真表明,刚性链折叠的动力学过程经历了各种亚稳态,这些亚稳态对应于具有突然掉头的发夹构型。

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