A multi-scale simulation approach for optimizing molecular heterogeneous catalysis in confined geometries (C06+)

优化受限几何结构中分子多相催化的多尺度模拟方法 (C06)

• 批准号: 406666121
• 金额: --
• 依托单位: Institut für Computerphysik (ICP)
• 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 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/406666121?language=en
• 关键词: multi; scale; simulation; approach; optimizing

We will investigate the role of structural, conformational details, as well as the dynamics and transport properties of the starting material (reactants) and products with immobilized catalysts within confined nanometer-sized geometries. From bottom-up we will study intermolecular interactions within the density-functional-theory approach. At larger scales we will quantify the transport of reactants and products in and out of confined spaces during the catalysis with a reactive or hybrid particle/lattice Boltzmann algorithm.

我们将调查的结构，构象的细节，以及动力学和运输性质的起始材料（反应物）和产品与固定化催化剂在有限的纳米尺寸的几何形状的作用。我们将自下而上地研究密度泛函理论方法中的分子间相互作用。在更大的尺度上，我们将量化的反应物和产品的运输和封闭的空间在催化反应或混合粒子/晶格玻尔兹曼算法。