SPP 1155: Molecular Modelling in Chemical Process Engineering

迄今为止，化工过程建模主要采用唯象方法，其潜力在许多应用领域得到了挖掘。相反，分子方法为化学工程提供了新的可能性，其潜力尚未被开发。为了深入化学工程实践，首先必须开发更好的分子间相互作用定量模型和更有效的模拟算法，从而通过合理的努力满足技术需求。目前的优先方案通过在传统方法不能或只能提供令人不满意的结果的研究领域开展项目来实现这些目标，活动的关键方面将是：预测性热物理数据;亚稳阶段的过程;流体-固体边界层的过程;多孔介质中的过程;--膜过程和材料。交叉连接的优先研究领域是由主题“分子间相互作用的定量模型”和“工程设计方程从分子的考虑”。为了实现优先计划的目标，工程师和面向应用的科学家，特别是化学科学家之间存在密切的跨学科合作。

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.