The formation of a polymer interphase near a solid boundary during the curing of a reactive system, simulated by reactive molecular dynamics

在SPP 1369的第二个资助期，我们计划在开发我们的反应分子动力学(RMD)程序以及固体表面附近聚合物界面和中间相的生产模拟方面采取新的步骤。在最初的28个月的资助中，我们开发了一种粗粒度(CG)分辨率的RMD方法来模拟活性聚合。在我们的第一篇文章(Farah10a)中，我们研究了苯乙烯单体聚合成聚苯乙烯。使用实际版本的RMD程序，也可以模拟三维(3D)固化过程。第二个资助期最重要的开发任务将是在我们的RMD计划中实施具有可调相互作用的不同聚合物组分的表面。为了有效地模拟RMD随温度(T)的变化，我们改进了该小组的一种推导T相关CG势的方法。除了在第二个资助期开发方法的额外步骤外，我们还将对固化过程和固体表面附近三维聚合物网络的形成进行生产模拟。系统的选择将以SPP 1369中的实验进展为指导。

In the second funding period of SPP 1369 both new steps in the development of our reactive Molecular Dynamics (RMD) code and production simulations of polymer interfaces and interphases near a solid surface are planned. In the first 28 months of funding we have developed an RMD method in coarse-grained (CG) resolution to model living polymerization. In our first article (Farah10a) we have studied the polymerization of styrene monomers to polystyrene. With the actual version of the RMD code, three-dimensional (3D) curing processes also can be simulated. The most important development task in the second funding period will be the implementation of surfaces with tuneable interactions for the different polymer components into our RMD program. In order to perform efficient RMD simulations as a function of temperature (T) we have improved an approach of the group to derive T dependent CG potentials. In addition to the additional steps of method development in the second funding period, we will perform production simulations of curing processes and the formation of three-dimensional polymer networks near a solid surface. The choice of systems will be guided by the experimental progress within SPP 1369.