Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly
Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly
复制标题
DOI：
10.3390/polym10121305
复制
发表时间：
2018-11
期刊：
影响因子：
5
通讯作者：
Evan D Miller;Matthew L Jones;Michael M. Henry;P. Chery;Kyle Miller;Eric Jankowski
中科院分区：
文献类型：
--
作者：
Evan D Miller;Matthew L Jones;Michael M. Henry;P. Chery;Kyle Miller;Eric Jankowski
我们开发了一个优化的力场为聚（3-己基噻吩）（P3 HT），并证明其效用预测热力学自组装。特别是，我们认为短低聚物链，模型静电和溶剂隐含，和粗略的模型溶剂蒸发。我们量化我们的模型的性能，以确定什么是最佳的系统大小是探索自组装状态变量的组合。我们进行分子动力学模拟，以预测P3 HT的自组装温度和溶剂质量在100350组合。我们的结构计算预测，最高程度的秩序获得良好的溶剂刚刚低于熔融温度。我们发现我们的模型产生最准确的结构预测，迄今为止，与掠入射X射线散射实验的协议。
We develop an optimized force-field for poly(3-hexylthiophene) (P3HT) and demonstrate its utility for predicting thermodynamic self-assembly. In particular, we consider short oligomer chains, model electrostatics and solvent implicitly, and coarsely model solvent evaporation. We quantify the performance of our model to determine what the optimal system sizes are for exploring self-assembly at combinations of state variables. We perform molecular dynamics simulations to predict the self-assembly of P3HT at ∼350 combinations of temperature and solvent quality. Our structural calculations predict that the highest degrees of order are obtained with good solvents just below the melting temperature. We find our model produces the most accurate structural predictions to date, as measured by agreement with grazing incident X-ray scattering experiments.