Multiscale QM/MM simulations of growth process and material properties of inorganic nanotubes and nanotube composites

无机纳米管和纳米管复合材料的生长过程和材料性能的多尺度 QM/MM 模拟

• 批准号: 5429291
• 负责人: Professor Dr. Michael Griebel
• 金额: --
• 依托单位: Institut für Numerische Simulation
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2004
• 资助国家: 德国
• 起止时间: 2003-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5429291?language=en
• 关键词: Multiscale; QM; MM; simulations; growth

nanotubes and similar nanostructures composed of materials other than carbon represent an interesting new field of research with many opportunities yet to come. In this project, our goal is to apply numerical methods to simulate and proliferate understanding of the growth processes of inorganic nanotubes such as metal dichalcogenide and oxide nanotubes. Specifically, we will use numerical simulation for a coating process within template growth of SiO2-nanotubes, as well as for catalyzed transport growth for single-wall MoS2-nanotubes with a diameter less than 1 nm. Furthermore, we will investigate mechanical material properties such as shear and Young's moduli and the Poisson ratio of inorganic single- and multi-wall nanotubes, and study nanotubes embedded in a matrix. We will simulate SiO2-nanotubes and BN-nanotubes embedded in SiBN ceramic s as well as SiCO glasses. Here, the goal is to characterize almost optimal materials for future applications. In order to treat the reaction mechanisms in the growth process realistically, we will apply our previously developed quantum mechanical simulation methods. In order to avoid finite size effects and to reach thermodynamical limits, we will employ our previously developed molecular mechanical methods where applicable. Within a domain decomposition approch, we will combine our methods, resulting in a multiscale QM/MM method with a multilevel type coupling operator.

纳米管和由碳以外的材料组成的类似纳米结构代表了一个有趣的新研究领域，有许多机会尚未到来。在这个项目中，我们的目标是应用数值方法来模拟和扩展对无机纳米管（如金属二硫化物和氧化物纳米管）生长过程的理解。具体来说，我们将使用数值模拟来模拟sio2纳米管模板生长中的涂层过程，以及直径小于1nm的单壁mos2纳米管的催化输运生长。此外，我们将研究无机单壁和多壁纳米管的剪切和杨氏模量以及泊松比等力学材料性能，并研究嵌入基质中的纳米管。我们将模拟嵌入SiBN陶瓷和SiCO玻璃中的sio2纳米管和bn纳米管。在这里，目标是为未来的应用描述几乎最佳的材料。为了真实地处理生长过程中的反应机制，我们将应用我们之前开发的量子力学模拟方法。为了避免有限尺寸效应并达到热力学极限，我们将在适用的情况下使用我们以前开发的分子力学方法。在领域分解方法中，我们将结合我们的方法，产生具有多级类型耦合算子的多尺度QM/MM方法。