Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments
Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments
复制标题
使用中子和 X 射线散射实验评估无定形聚 (3-己基噻吩) 的分子动力学模拟
DOI：
10.1039/c9sm00807a
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发表时间：
2019
期刊：
影响因子：
3.4
通讯作者：
Pozzo, Lilo D.
中科院分区：
文献类型：
--
作者：
Wolf, Caitlyn M.;Kanekal, Kiran H.;Yimer, Yeneneh Y.;Tyagi, Madhusudan;Omar-Diallo, Souleymane;Pakhnyuk, Viktoria;Luscombe, Christine K.;Pfaendtner, Jim;Pozzo, Lilo D.
共轭聚合物在体相固态下的分子形态和动力学在决定宏观电荷输运性质方面起着重要的作用。为了理解这种关系，分子动力学（MD）模拟和量子力学计算被用来评估本地的电子性质。在这项工作中，我们调查的重要性，系统和模拟参数，如力场和平衡方法，当模拟无定形聚（3-己基噻吩）（P3 HT），模型半导体聚合物。五个不同的P3 HT力场的MD模拟评估进行比较实验广角X射线散射（WAXS）和广泛的准弹性中子散射（QENS）数据的结果。此外，对力场参数的计算机分析表明，骨架和侧链上的原子部分电荷和扭转势沿着对P3 HT中与电荷传输机制相关的结构和动力学影响最大。
The molecular morphology and dynamics of conjugated polymers in the bulk solid state play a significant role in determining macroscopic charge transport properties. To understand this relationship, molecular dynamics (MD) simulations and quantum mechanical calculations are used to evaluate local electronic properties. In this work, we investigate the importance of system and simulation parameters, such as force fields and equilibration methods, when simulating amorphous poly(3-hexylthiophene) (P3HT), a model semiconducting polymer. An assessment of MD simulations for five different published P3HT force fields is made by comparing results to experimental wide-angle X-ray scattering (WAXS) and to a broad range of quasi-elastic neutron scattering (QENS) data. Moreover, an in silico analysis of force field parameters reveals that atomic partial charges and torsion potentials along the backbone and side chains have the greatest impact on structure and dynamics related to charge transport mechanisms in P3HT.