Adaptive multiscale simulation for organic electronics

有机电子学的自适应多尺度模拟

• 批准号: 33852402
• 负责人: Dr. Denis Andrienko
• 金额: --
• 依托单位: Max-Planck-Institut für Polymerforschung
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/33852402?language=en
• 关键词: Adaptive; multiscale; simulation; organic; electronics

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.

大多数有机系统属于“软凝聚态物质”类别;换句话说，它们的非键合能量与它们的熵相当。这意味着矩阵的热涨落（具有kBT量级的能量）发生在大的时间尺度和长度尺度上，并且是理解这些系统的热力学性质的关键。因此，不同时间尺度和长度尺度的衔接是其理论描述的重要组成部分.在有机物中，传导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，例如电荷载流子的跳跃，与主链或序参数的波动密切相关，因为它们改变了共轭链段的位置。该提案的主要目标是开发一种用于导电有机系统的自适应多尺度方案，以连接这些水平;在最后阶段，我们将在几个实验研究充分以及工业相关的六苯并冠状芳烃柱相系统上测试该方法。和二萘嵌苯衍生物。