Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors,Molecular Systems Design & Engineering

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Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2022-01-07 , DOI: 10.1039/d1me00165e
Maryam Reisjalali ₁ , Rex Manurung ₁ , Paola Carbone ₂ , Alessandro Troisi ₁

Affiliation

Decades of work in the field of computational study of semiconducting polymers using atomistic models illustrate the challenges of generating equilibrated models for this class of materials. While adopting a coarse-grained model can be helpful, the process of developing a suitable model is particularly non-trivial and time-consuming for semiconducting polymers due to a large number of different interactions with some having an anisotropic nature. This work introduces a procedure for the rapid generation of a hybrid model for semiconducting polymers where atoms of secondary importance (those in the alkyl side chains) are transformed into coarse-grained beads to reduce the computational cost of generating an equilibrated structure. The parameters are determined from easy-to-equilibrate simulations of very short oligomers and the model is constructed to enable a very simple back-mapping procedure to reconstruct geometries with atomistic resolution. The model is illustrated for three related polymers containing DPP (diketopyrrolopyrrole) to evaluate the transferability of the potential across different families of polymers. The accuracy of the model, determined by comparison with the results of fully equilibrated simulations of the same material before and after back-mapping, is fully satisfactory for two out of the three cases considered. We noticed that accuracy can be determined very early in the workflow so that it is easy to assess when the deployment of this method is advantageous. The hybrid representation can be used to evaluate directly the electronic properties of structures sampled by the simulations.

中文翻译：

开发混合粗粒度原子模型，用于快速评估聚合物半导体的局部结构

使用原子模型进行半导体聚合物计算研究领域数十年的工作说明了为此类材料生成平衡模型的挑战。虽然采用粗粒度模型可能会有所帮助，但对于半导体聚合物来说，开发合适模型的过程尤其重要且耗时，因为与某些具有各向异性性质的聚合物存在大量不同的相互作用。这项工作介绍了一种快速生成半导体聚合物混合模型的程序，其中次要的原子（烷基侧链中的原子）被转化为粗粒珠，以减少生成平衡结构的计算成本。这些参数是通过对非常短的低聚物进行易于平衡的模拟来确定的，并且构建的模型可以通过非常简单的反向映射程序来重建具有原子分辨率的几何形状。该模型针对包含 DPP（二酮吡咯并吡咯）的三种相关聚合物进行了说明，以评估不同聚合物家族之间电势的可转移性。通过与反映射前后相同材料的完全平衡模拟结果进行比较来确定模型的准确性，对于所考虑的三种情况中的两种是完全令人满意的。我们注意到，可以在工作流程的早期确定准确性，以便很容易评估何时部署此方法是有利的。混合表示可用于直接评估模拟采样的结构的电子特性。

更新日期：2022-01-07

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