标题： 交叉链接聚合物网络的粘附和摩擦行为的计算研究 显示英文标题

标题： Computational study of Adhesion and Friction Behavior of Crosslinked Polymer Network

摘要： 在本研究中，我们采用分子动力学模拟方法来了解交联聚合物网络的粘附和摩擦行为。 我们使用可断裂的四次键来模拟交联聚合物。 我们探讨了结构特性，并评估了四重交联聚合物网络中交联单体分数（交联键密度）作为摩擦系数（CoF）的函数。 为了估算CoF，将刚性压头插入不同的压入深度。 随后，在保持压入深度固定的情况下，施加恒定的滑动速度。 在每个深度计算法向力和摩擦力，通过线性曲线拟合来估算CoF。 在粘附研究中，使用力与位移曲线，在压入样品后卸载时，通过刚性压头从交联聚合物材料表面分离过程中的力来量化粘附。 结果表明，随着交联单体分数的增加，交联网络的刚度增加，而粘附力和CoF减少。 此外，在摩擦过程中增加压入深度会导致更高的摩擦力。 显示英文摘要

摘要： In this study, we have utilized a molecular dynamics simulation approach to understand adhesion and friction behaviour of crosslinked polymer networks. We have used breakable quartic bond to model crosslinked polymers. We explored the structural characteristics and evaluated the coefficient of friction (CoF) as a function of crosslinked monomer fraction (cross-linking bond density) in four-fold cross-linked polymer networks. To estimate CoF, a rigid indenter was inserted to different depths of indentation. Subsequently a constant sliding speed was applied while keeping the depths of indentation fixed. Normal and friction forces were calculated at each depth to estimate CoF through a linear curve-fitting. For adhesion studies, using the force vs. displacement curve we quantified adhesion through the forces during the separation of rigid indenter from surface of crosslinked polymeric materials while unloading after indentation into the sample. The results indicate that as the fraction of crosslinked monomers increases, the stiffness of the crosslinked network increases, while the force of adhesion and CoF decrease. Additionally, increasing the depth of indentation during friction leads to higher frictional forces.