SPP 1155: Molecular Modelling in Chemical Process Engineering

到目前为止，化学过程工程中的建模方法主要是现象学方法，其潜力在许多应用领域都得到了挖掘。相反，分子方法在化学工程中提供了新的可能性，其潜力尚未被开发。为了渗透到化学工程实践中，首先必须开发更好的分子间相互作用的定量模型和更有效的模拟算法，以合理的努力满足技术要求。目前的优先计划通过在传统方法失败或只提供令人不满意的结果的研究领域的项目来推动这些目标。活动的关键方面将是：--预测热物理数据；--亚稳定相的过程；--流体-固体边界层的过程；--多孔介质中的过程；--膜过程和材料。优先研究领域的交叉连接由主题“分子间相互作用的定量模型”和“基于分子考虑的工程设计方程式”给出。为了实现优先方案的目标，工程师和注重应用的科学家，特别是化学科学家之间存在着密切的跨学科合作。

Up to now, predominantly phenomenological approaches are in use for modelling in chemical process engineering, whose potentialities meanwhile are fathomed out in many fields of applications. Contrary, molecular approaches offer new possibilities in chemical engineering whose potential has not been exploited yet. In order to penetrate chemical engineering practice primarily better quantitative models of intermolecular interactions and more efficient simulation algorithms have to be developed, which meet technological demands with a reasonable effort. The present Priority Programme persues these goals by projects in fields of research where conventional approaches fail or provide only dissatisfying results.Key aspects of activity will be:-- predictive thermophysical data;-- processes in metastable phases;-- processes at fluid-solid boundary layers;-- processes in porous media;-- membrane processes and materials.Cross linking of the priority fields of research is given by the subjects "Quantitative Models of Intermolecular Interactions" and "Engineering Design Equations from Molecular Considerations". To achieve the aims of the Priority Programme, a close interdisciplinary cooperation of engineers and application oriented scientists, especially from chemistry, exists.