Modeling the influence of liquid environmental media on the mechanical properties of semi-crystalline plastic components using a multiscale simulation chain

该研究项目的目的是在虚拟部件设计的背景下描述介质对半结晶塑料部件的影响。在使用过程中，塑料部件会接触大量的液体环境介质，这些介质会显著影响其性能。这种影响在部件设计中不能考虑或考虑得不够，这会危及高技术塑料部件的功能性能。环境介质对材料的影响是非常多样的，影响不同的尺度。例如，通过介质接触的部件刚度损失的宏观尺度效应受到微观尺度上的晶体结构、纳米尺度上的聚合物和山梨酸酯的化学组成的影响。我们自己的初步工作表明，介质对固有的材料性能的影响，可以使用原子模拟无定形热塑性塑料建模。到目前为止，还没有基本的调查，在技术文献中关于虚拟组件设计的半结晶塑料组件的影响下的媒体，包括考虑不同尺度上的影响。该计划旨在填补这一研究空白。在拟议的项目中，将使用多尺度模拟链来绘制介质对半结晶热塑性塑料的影响，同时考虑微观结构。为此，将用于确定微观结构的注塑成型模拟与用于计算局部介质浓度的扩散模拟以及用于绘制部件载荷的结构模拟相结合。必要的材料参数由原子模拟（分子动力学和蒙特卡罗模拟）确定。无论是单个模拟还是整个模拟链，都将持续检查其成像质量，从而检查介质对半结晶塑料影响的真实映射目标。

The aim of the research project is to describe the media influence on semi-crystalline plastic components in the context of virtual component design.In their use, plastic components come into contact with a large number of liquid environmental media, which can significantly influence their properties. This influence cannot or only insufficiently be considered in the component design, which endangers the functional performance of highly technical plastic components. The influence of the ambient medium on the material is very diverse and affects different scales. For example, the macroscale effect of a component's loss of stiffness through media contact is influenced by the crystalline structure on the microscale, the chemical composition of the polymer and the sorbates on the nanoscale. Our own preliminary work shows that the influence of a medium on the inherent material properties can be modelled using atomistic simulations for amorphous thermoplastics.Up to now there have been no fundamental investigations in the technical literature regarding the virtual component design of semi-crystalline plastic components under the influence of media, including the consideration of effects on different scales. The planned project aims to fill this research gap. In the proposed project, a multi-scale simulation chain will be used to map the influence of media on semi-crystalline thermoplastics, taking the microstructure into account. For this purpose, an injection molding simulation, to determine the microstructure, is combined with a diffusion simulation, to calculate local media concentrations, and with a structure simulation to map the component load. The necessary material parameters are determined by atomistic simulations (molecular dynamics and Monte Carlo simulations). Both the individual simulations and the entire chain are continuously examined for their imaging quality, whereby the goal of realistically mapping the influence of the media on semi-crystalline plastics is checked.