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Monte Carlo study of oligopyrroles in condensed phases

机译:凝聚相中低聚吡咯的蒙特卡洛研究

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摘要

A classical model potential to simulate pyrrole oligomers in condensed phases is developed in this work. The new potential contains ten parameters that are optimized on a database of energy points calculated within the density functional theory approach. Based on this potential the condensed phase of systems composed of pyrrole oligomers with 4 and 12 monomers is studied as a function of system density. The binding energy, end-to-end distance, radius of gyration, vector and orientational order parameters, and pair correlation functions are reported at T=300 K. The mechanical equilibrium density is determined for both systems. The bulk modulus is reported at these densities, showing that systems composed of short oligomers are softer than systems containing longer oligomers. Analysis of pair correlation functions and order parameters indicates that at equilibrium the system of short oligomers has characteristics of a liquid while the system of longer oligomers shows a chain stacking trend.
机译:在这项工作中开发了一个经典的模型潜力来模拟冷凝相中的吡咯低聚物。新的电势包含十个参数,这些参数在密度泛函理论方法中计算出的能量点数据库中进行了优化。基于此潜力,研究了由吡咯低聚物与4和12个单体组成的系统的缩合相,它是系统密度的函数。结合能,端对端距离,回转半径,向量和方向有序参数以及成对相关函数在T = 300 K时报告。确定了两个系统的机械平衡密度。在这些密度下报道了体积模量,表明由短的低聚物组成的体系比含较长的低聚物的体系更软。对相关函数和有序参数的分析表明,处于平衡状态的短低聚物体系具有液体特征,而较长的低聚物体系则表现出链状堆积趋势。

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