Adaptive multiscale simulation for organic electronics

大多数有机系统都属于“软凝聚态物质”范畴；换句话说，它们的非键能和它们的熵相当。这意味着矩阵的热波动（具有kBT数量级的能量）发生在大的时间和长度尺度上，是理解这些系统热力学性质的关键。因此，不同时间和长度尺度的桥接是其理论描述的重要组成部分。在有机系统中，导电系统是最具挑战性的研究之一。即使是最简单的模型也必须同时包含量子和原子/介观/宏观水平，因为特征过程，例如载流子的跳跃，与骨干或有序参数的波动密切相关，因为它们正在改变共轭段的位置。本提案的主要目标是为导电有机系统开发一种自适应多尺度方案，以弥合这些水平；在最后阶段，我们将在几个经过充分研究的实验以及工业相关的六苯并二烯和苝衍生物柱状相系统上测试该方法。

Most organic systems fall into the "Soft Condensed Matter" category; in other words their nonbonded energy is comparable to their entropy. This means that thermal fluctuations of the matrix (with the energy of the order of kBT) occur on large time- and length scales and are the key for understanding thermodynamic properties of these systems. As a result, bridging of different time and length- scales is an important ingredient of their theoretical description. Among organic, conducting systems are one of the most challenging to study. Even the simplest models must incorporate both quantum and atomistic/mesoscopic/macroscopic levels, since the characteristic processes, for example hopping of charge carriers, are closely coupled to fluctuations of backbones or order parameters, because they are changing the positions of conjugated segments. The primary goal of this proposal is to develop an adaptive multiscale scheme for conductive organic systems which will bridge these levels; at a final stage, we will test the method on several experimentally well-studied as well as industrially relevant systems of columnar phases of hexabenzocoronene and perylene derivatives.