Mathematical optimization of operating conditions in chemical energy conversion in piston engines

研究小组的共同目标是研究在活塞发动机中从天然气等原材料生产有用的基本化学品，同时提供热量和机械功。这类目标化学品的例子有合成气（氢和一氧化碳）、烯烃和高级碳氢化合物。本项目的主题是在发动机条件下基于数学的化学转化优化。在理论指导下，有希望的操作条件将在实验导向的项目（MM1, MM2）中进行识别和验证。在这第三个筹资期间，将在材料和方法方面进行发展。基于第二期资助期内活塞式发动机中CO2重整制合成气的成功研究，将采用臭氧代替二甲醚作为添加剂来提高合成气收率。在反应工程方面，目前正在研究这一过程在多大程度上可以吸热操作并用于储能，即在多大程度上可以利用活塞发动机中的二氧化碳产生更高质量的产品。与前两个资助期相比，这项研究扩大了活塞发动机的应用范围。在数学优化方面，GM1项目新开发的基本反应机理将用于计划的研究。在迄今为止使用的方法的系统进一步发展中，多重压缩-膨胀过程将包括在数值模拟和数学优化中。此外，所开发的优化工具将应用于GV1项目高压流动反应器实验条件的优化控制和GM2项目反应物的再循环。在第三期融资中，将系统使用最近开发的软件平台CaRMeN。这不仅可以有效地归档来自理论和实验研究的动力学数据，还可以进行自动分析。因此，CaRMeN的使用大大有助于加速模型开发和寻找优化参数。目前正在为CaRMeN的跨项目应用开发研究数据管理的新概念，目的是使研究小组获得的所有成果向一般公众提供。

The common goal of the research group is to investigate the production of useful basic chemicals from raw materials such as natural gas in a piston engine while simultaneously providing heat and mechanical work. Examples of such target chemicals are synthesis gas (hydrogen and carbon monoxide), olefins and higher hydrocarbons. The subject of this project GM 3 is the mathematically based optimization of the chemical conversion under engine conditions. Theory-guided, promising operating conditions will be identified and verified in the experiment-oriented projects (MM1, MM2).In this third funding period, both material and methodological developments will take place. Based on the very successful investigations on CO2 reforming to synthesis gas in piston engines in the second funding period, ozone instead of DME will be used as an additive to increase the synthesis gas yield. In terms of reaction engineering, the extent to which this process can be operated endothermically and used for energy storage is being investigated, i.e. to what extent excess electricity can be used to generate higher-quality products from CO2 in a piston engine. This study expands the range of applications for piston engines compared to the first two funding periods. For mathematical optimization, the elementary reaction mechanisms newly developed in project GM1 will be used in the planned investigations. In a methodical further development of the approach used so far, multi-compression-expansion processes will be included in the numerical simulation and mathematical optimization. In addition, the optimization tools developed will be applied to the optimal control of the experimental conditions in the flow reactor used in project GV1 at higher pressure and the recirculation of reactants in project GM2. In this third funding period, the recently developed software platform CaRMeN will be used systematically. This allows not only an efficient archiving of kinetic data from theoretical and experimental investigations, but also their automated analysis. The use of CaRMeN thus contributes significantly to accelerating model development and the search for optimized parameters. New concepts for research data management are being developed for the cross-project application of CaRMeN with the aim of making all the results obtained in the research group available to the general public.