Simulations to Probe Structure and Mobilities of Poly electrolyte Multilayer Systems of variable Size

不同尺寸聚电解质多层体系的探针结构和迁移率模拟

• 批准号: 67499234
• 负责人: Professor Dr. Christian Holm
• 金额: --
• 依托单位: Institut für Computerphysik (ICP)
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/67499234?language=en
• 关键词: Simulations; Probe; Structure; Mobilities; Poly

In the last funding period we investigated extensively the inner structure and dynamics of a small number of polyelectrolyte multilayers (PEMs) by means of atomistic and coarse-grained simulations. Our obtained results allowed us to understand some important features of PEMs, regarding the electrostatic interactions and water diffusion in particular, but also pointed out the need for a more refined coarsegrained model. Our first aim in the next funding period is to develope and test such a coarse-grained model, employing as a reference both experimental data and results from atomistic simulations which proved to be able to reach quantitative agreement with experiments. As system we will realize the first model of an adsorbed PE bilayer at atomistic detail, from which we plan to extract valuable information about the microscopic structure of the PEs and of the solvent in the layers. With the improved CG model we plan to investigate structural and dynamical properties of the PEMs in the interphase, this time at the quantitative level, such as their stability in dependence of several parameters (substrate hydrophobicity/ hydrophilicity), the distribution of water voids, the mobilities of chains and tracer particles within the layers parallel and perpendicular to the surface, and the surface roughness. We also want to simulate PE pulling experiments parallel and perpendicular to the layer.

在上一个资助期内，我们广泛研究了内部结构和动力学的一小部分的多层膜（PEM）的原子和粗粒度的模拟。我们得到的结果使我们能够了解PEM的一些重要特征，特别是关于静电相互作用和水扩散，但也指出需要一个更精细的粗粒度模型。在下一个资助期内，我们的首要目标是开发和测试这样一个粗粒度的模型，同时采用实验数据和原子模拟的结果作为参考，这些结果被证明能够与实验达到定量一致。作为系统，我们将实现的第一个模型的吸附PE双层原子的细节，从中我们计划提取有价值的信息的微观结构的PE和层中的溶剂。与改进的CG模型，我们计划调查的结构和动力学性质的PEM在界面，这个时候在定量水平上，如它们的稳定性依赖于几个参数（基板的疏水性/亲水性），水空隙的分布，链和示踪剂颗粒内的层平行和垂直于表面的流动性，和表面粗糙度。我们还想模拟平行和垂直于层的PE拉伸实验。