Simulations of hydration lubrication between surfaces

水合润滑描述了极性表面之间的生物学和技术相关的润滑现象范围，其特征在于超低摩擦系数。它起源于在局部表面电荷周围形成的强束缚水化层。这些水化层提供了非凡的润滑性能，也可以抵抗大负荷。 近十年来的实验发现仍有待于彻底的理论解释和理解。为了阐明潜在的机制，我们提出了一个研究的水化润滑现象的原子模型。我们计划将联合收割机非平衡流以及平衡模拟与我们的新技术相结合，从而能够在规定的水化学势下确定确切的水合水平。在第一部分中，我们考虑简单的平面表面与可控程度的极性和刚度，这使得系统的研究摩擦力的基本原理。我们进行的研究与实验相关的磷脂膜在流体以及凝胶相。我们打算通过研究基于氢键动力学、水序参数和膜结构的潜在微观机制来补充这些结果。

Hydration lubrication describes a biologically and technically relevant range of lubrication phenomena between polar surfaces, characterized by an ultralow friction coefficient. It originates from strongly bound hydration layers formed around local surface charges. These hydration layers provide extraordinary lubrication properties that can resist also large loads. The experimental discoveries in the recent decade are still awaiting for thorough theoretical explanations and understanding. In order to illuminate the underlying mechanisms, we propose a study of the hydration lubrication phenomenon in terms of atomistic modeling. We plan to combine non-equilibrium flow as well equilibrium simulations with our novel techniques that enable to determine the exact hydration level at prescribed water chemical potential. In the first part we consider simple planar surfaces with controllable degrees of polarity and stiffness, which allows for a systematic study of the fundamental principles of friction forces. We proceed the study with experimentally relevant phospholipid membranes in fluid as well as gel phases. We intend to complement the results by investigating the underlying microscopic mechanisms based on hydrogen bonding dynamics, water order parameters, and membrane structure.