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

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、传感和锂离子电池方面具有广阔的应用前景。通常，这些介孔结构是通过两亲表面活性剂和过渡金属纳米粒子（NP）的溶剂蒸发诱导自组装（EISA）获得的。由于纳米粒子在溶液中的高反应性，纳米粒子-纳米粒子和纳米粒子表面活性剂之间的相互作用强烈依赖于溶剂浓度。由于这些依赖于浓度的相互作用在蒸发过程中发生变化，结构形成的动力学变得依赖于过程。在这个项目的延续中，我们将设计一种新的模拟方案来捕获这些依赖于过程的特征并研究TM的形成动力学介孔薄膜。通过连续介质模型研究共溶剂蒸发，其中通过数值求解具有移动边界条件的扩散方程来获得两种溶剂浓度。随后，这些随时间变化的溶剂浓度将用于表征颗粒模拟中的 NP-NP 和 NP-单体相互作用，该模拟使用计算高效、软的粗粒度模型。 NP-NP 和 NP-表面活性剂之间的强相互作用在小溶剂浓度下发生，产生不可逆的聚集，以交联为代表。这种连续介质模型和粒子模拟的计算高效组合将使我们能够探索、理解和优化制造有序TM介观结构的工艺条件。