Fabrication of mesoporous nanoparticle structures via co-solvent evaporation

通过共溶剂蒸发制备介孔纳米颗粒结构

• 批准号: 250780975
• 负责人: Professor Dr. Marcus Müller
• 金额: --
• 依托单位: Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/250780975?language=en
• 关键词: Fabrication; mesoporous; nanoparticle; structures; via; Fabrication; mesoporous; nanoparticle; structures; via

Transition metal mesoporous materials have promising applications in catalysis, sensing, and lithium-ion batteries. Typically these mesoporous structures are obtained by solvent evaporation induced self-assembly (EISA) of amphiphilic surfactants and transition metal nanoparticles (NP). Due to the high reactivity of NPs in solution, the interactions between NP-NP and NP-surfactants strongly depend on the solvent concentrations. Since these concentration-dependent interactions vary in the course of evaporation, the kinetics of structure formation becomes process-dependent.In this continuation of project, we will devise a new simulation scheme to capture these process-dependent features and study the formation kinetics of TM mesoporous thin films. The co-solvent evaporation is investigated by continuum models, where the two solvent concentrations are obtained by numerically solving diffusion equations with a moving boundary condition. Subsequently, these time-dependent solvent concentrations will be employed to characterize the NP-NP and NP-monomer interactions in particle simulations, which use a computationally efficient, soft, coarse-grained models. Strong interactions between NP-NP and NP-surfactants, which occur at small solvent concentrations, give rise to an irreversible aggregation, which is represented by crosslinks. This computationally efficient combination of continuum model and particle simulation will allow us to explore, understand, and optimize the process conditions for the fabrication of well-ordered TM mesostructures.

过渡金属介孔材料在催化，传感和锂离子电池中具有有希望的应用。通常，这些介孔结构是通过两亲性表面活性剂和过渡金属纳米颗粒（NP）的溶剂蒸发诱导的自组装（EISA）获得的。由于NP在溶液中的反应性很高，因此NP-NP和NP表面活性剂之间的相互作用在很大程度上取决于溶剂浓度。由于这些浓度依赖性的相互作用在蒸发过程中有所不同，因此结构形成的动力学已成为过程依赖性。在项目的延续中，我们将设计一种新的模拟方案来捕获这些过程依赖性特征并研究TM中介孔薄膜的形成动力学。连续模型研究了共溶剂蒸发，其中两个溶剂浓度是通过以数值求解具有移动边界条件的扩散方程来获得的。随后，将采用这些依赖时间的溶剂浓度来表征粒子模拟中NP-NP和NP-M-M-M-M-M-Sonomer相互作用，该粒子模拟使用计算上有效，柔软，粗粒的模型。在小溶剂浓度下发生的NP-NP和NP - 表面活性剂之间的强相互作用会导致不可逆的聚集，该聚集由交联表示。连续模型和粒子模拟的计算有效组合将使我们能够探索，理解和优化制造良好的TM介质结构的过程条件。