Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles

We provide a set of molecular dynamics simulations employing a force field specifically parameterized for organic π-conjugated materials. The resulting conformation ensemble was coupled to quantum chemistry calculations, and quantities of interest for optoelectronic applications, namely, ground- and excited-state energies, oscillator strengths, and dipole moments were extracted. This combined approach allowed not only exploration of the configurational landscape but also of the resulting electronic properties of each frame within the simulation and thus probe the link between conformation and property. A study was made of the sampling and convergence requirements to yield reliable averages over the ensemble. Typically between 800 and 1000 conformations were sufficient to ensure convergence of properties. However, for some oligomers, more configurations were required to achieve convergence of the oscillator strength and magnitude of the dipole moment.

本数据集包含一组分子动力学模拟结果，所用力场（force field）系针对有机π共轭材料（organic π-conjugated materials）专门参数化构建。所得构象系综（conformation ensemble）与量子化学计算（quantum chemistry calculations）进行了耦合，并提取了光电子学（optoelectronic）应用领域的核心目标物理量，即基态与激发态能量、振子强度（oscillator strengths）以及偶极矩（dipole moments）。该联合研究方案不仅可实现对构型空间（configurational landscape）的遍历探索，还能获取模拟中每一轨迹帧的电子特性，进而深入探究构象与物性之间的内在关联机制。本研究针对系综实现可靠平均化所需的采样与收敛条件展开了系统分析。通常情况下，800至1000个构象即可保证物性计算结果收敛。但针对部分低聚物（oligomers），则需要更多构型才能实现振子强度与偶极矩幅值的收敛。