Crystalline cellulose, the most abundant natural polymer on earth, features exceptional physical and mechanical properties. Using atomistic simulation, this study reports the mechanical behavior of cellulose-cellulose nanocrystal hydrophilic interface and systematically examines the impact of loading direction, interfacial moisture, misalignment and surface types. The density, orientation or distribution of interfacial hydrogen bonds are shown to explain the series of findings presented here, including stick-slip behavior, stiffness recovery after an irreversible slip, direction-dependent behavior and weakening induced by hydration or misalignment. Correlation analysis shows that, regardless of the various loading conditions, the interfacial stress, shear velocity and interaction energy are strongly correlated with the density of interfacial hydrogen bonds, which quantitatively supports the central role of hydrogen bonding. Based on this correlation, the friction force rendered by a single hydrogen bond is inferred to be f_HB ∼1.3 E-10 N under a shearing speed of 1 m s⁻¹.

结晶纤维素是地球上最丰富的天然聚合物，具有出色的物理和机械性能。使用原子模拟，这项研究报告了纤维素-纤维素纳米晶体亲水界面的力学行为，并系统地研究了加载方向，界面水分，未对准和表面类型的影响。显示了界面氢键的密度，取向或分布，以解释此处介绍的一系列发现，包括粘滑行为，不可逆滑移后的刚度恢复，方向相关的行为以及由水合作用或未对准引起的削弱。相关分析表明，不管各种加载条件如何，界面应力，剪切速度和相互作用能与界面氢键的密度密切相关，从而定量地支持了氢键的核心作用。基于此相关性，可以推断出由单个氢键产生的摩擦力是˚F _HB〜1.3 E-10的1毫秒的剪切速度在N ^-1。