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

研究项目的目的是描述在虚拟组件设计的背景下，介质对半结晶塑料组件的影响。塑料部件在使用过程中会接触到大量的液体环境介质，这对塑料部件的性能有很大的影响。在部件设计中不能或仅仅没有充分考虑到这种影响，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多种多样的，影响的尺度不同。例如，一种组分通过介质接触而失去刚度的宏观效应受到微观尺度上的晶体结构、纳米尺度上聚合物的化学成分和山梨酸盐的影响。我们自己的初步工作表明，介质对材料固有特性的影响可以用非晶热塑性塑料的原子模拟来模拟。关于介质影响下半结晶塑料构件的虚拟构件设计，包括考虑不同尺度的影响，目前技术文献中还没有基础性的研究。计划中的项目旨在填补这一研究空白。在提议的项目中，考虑到微观结构，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。为此，将确定微观结构的注射成型模拟与计算局部介质浓度的扩散模拟相结合，并结合结构模拟来绘制组件负载图。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。我们不断检查单个模拟和整个链的成像质量，从而检查真实绘制介质对半结晶塑料影响的目标。

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.