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

由碳以外的材料组成的纳米管和类似的纳米结构代表了一个有趣的新研究领域，其中还有许多机会。在这个项目中，我们的目标是应用数值方法来模拟和增殖的无机纳米管，如金属二硫属化物和氧化物纳米管的生长过程的理解。具体来说，我们将使用数值模拟的涂层过程中的模板生长的SiO2纳米管，以及催化运输生长的单壁二硫化钼纳米管的直径小于1纳米。此外，我们将研究材料的机械性能，如剪切和杨氏模量和无机单壁和多壁纳米管的泊松比，并研究嵌入基质中的纳米管。我们将模拟SiO2纳米管和BN纳米管嵌入SiBN陶瓷以及SiCO玻璃。在这里，我们的目标是为未来的应用表征几乎最佳的材料。为了真实地处理生长过程中的反应机制，我们将应用我们以前开发的量子力学模拟方法。为了避免有限尺寸效应和达到物理极限，我们将在适用的情况下采用我们以前开发的分子力学方法。在区域分解方法中，我们将联合收割机结合我们的方法，得到一个多尺度的QM/MM方法与多级型耦合算子。

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.