Molecular dynamic simulation of the self-organization of organically functionalized ceramic nanoparticles (A08)

有机功能化陶瓷纳米颗粒自组织的分子动力学模拟（A08）

• 批准号: 407591998
• 金额: --
• 依托单位: Institut für Molekulardynamische Simulation weicher Materie
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2018
• 资助国家: 德国
• 起止时间: 2017-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/407591998?language=en
• 关键词: Molecular; dynamic; simulation; self; organization

In TP A8, molecular dynamic simulations are used to investigate mechanisms that enable nanoparticles functionalized with organic molecules to take up a hierarchical arrangement. Such approaches open up a promising way to understand tailor-made multiscale materials with unique properties at the fundamental level and offer the possibility to further develop and adapt manufacturing processes. The aim is to understand the mechanisms of self-organization and functionalization at the atomic level in order to draw conclusions for the production of hierarchical nanocomposites and to provide parameters for a multi-scale simulation approach that are otherwise difficult to access.

在TP A8中，分子动力学模拟用于研究使有机分子官能化的纳米颗粒能够采取分层排列的机制。这种方法开辟了一种有希望的方式来理解在基础水平上具有独特特性的定制多尺度材料，并为进一步开发和调整制造工艺提供了可能性。 其目的是了解在原子水平上的自组织和功能化的机制，以便得出分层纳米复合材料生产的结论，并提供多尺度模拟方法的参数，否则难以访问。