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Monte Carlo study of the phase structure of compact polymer chains

机译:紧凑型聚合物链相结构的蒙特卡洛研究

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We study the phase behavior of single homopolymers in a simple hydrophobic/hydrophilic off-lattice model with sequence independent local interactions. The specific heat is, not unexpectedly, found to exhibit a pronounced peak well below the collapse temperature, signalling a possible low-temperature phase transition. The system size dependence at this maximum is investigated both with and without the local interactions, using chains with up to 50 monomers. The size dependence is found to be weak. The specific heat itself seems not to diverge. The homopolymer results are compared with those for two nonuniform sequences. Our calculations are performed using the methods of simulated and parallel tempering. The performances of these algorithms are discussed, based on careful tests for a small system.
机译:我们研究具有序列独立的局部相互作用的简单疏水/亲水离格模型中单一均聚物的相行为。出乎意料的是,发现比热在低于崩溃温度以下时显示出明显的峰值,表明可能存在低温相变。使用最多50个单体的链,在有和没有局部相互作用的情况下,都研究了系统最大值在此最大值时的依赖性。发现尺寸依赖性弱。比热本身似乎没有发散。将均聚物的结果与两个不均匀序列的结果进行比较。我们的计算是使用模拟和平行回火的方法进行的。基于对小型系统的仔细测试,讨论了这些算法的性能。

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