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聚四氟乙烯转移膜与铁表面之间粘附相互作用的分子动力学计算

Molecular Dynamics Calculation on the Adhesive Interaction Between the Polytetrafluoroethylene Transfer Film and Iron Surface.

作者信息

Zuo Zhen, Liang Lifen, Bao Qianqian, Yan Pengtao, Jin Xin, Yang Yulin

机构信息

School of Mechanical Engineering, Beijing Institute of Technology, Beijing, China.

Aviation Key Laboratory of Science and Technology on Generic Technology of Self-Lubricating Spherical Plain Bearing, Yanshan University, Qinhuangdao, China.

出版信息

Front Chem. 2021 Sep 23;9:740447. doi: 10.3389/fchem.2021.740447. eCollection 2021.

DOI:10.3389/fchem.2021.740447
PMID:34631663
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8495123/
Abstract

During the friction process, the polytetrafluoroethylene (PTFE) adhered on the counterpart surface was known as the PTFE transfer film, which was fundamental to the lubricating performance of the PTFE. However, the adhesive interaction between the iron surface and the adhered PTFE transfer film is still unclear. In present study, molecular dynamics simulations were used to reveal the adhesive interaction between the iron surface and PTFE transfer film. Based on the atomic trajectories obtained through the molecular dynamics, the interaction energy, concentration profile, radial distribution function, and mean square displacement were calculated to analyze the structure of the interface. The negative values of the interaction energy demonstrated the adhesive interaction between the PTFE transfer film and Fe surfaces, resulting in the accumulation of the PTFE transfer film on the Fe surface. Among the (100) (110), and (111) surfaces of α-Fe (110) surface owns the strongest adhesive interaction with the PTFE transfer film. Compared with the original PTFE molecule, the chain broken PTFE, hydroxyl substituted PTFE, and carbonyl substituted PTFE exhibited stronger adhesive interaction with Fe surface. The adhesive interaction between the PTFE transfer film and Fe surfaces was mainly originated from the Fe atoms and the F atoms of the adsorbate PTFE transfer film, which was governed by the van der Waals force. The bonding distance between the Fe atom and the F atom of the adsorbate PTFE transfer film is around 2.8 Å. Moreover, the chain broken of PTFE molecule and the rise of temperature can remarkably increase the mobility of polymer chains in the interface system.

摘要

在摩擦过程中，附着在对偶表面的聚四氟乙烯（PTFE）被称为PTFE转移膜，这对PTFE的润滑性能至关重要。然而，铁表面与附着的PTFE转移膜之间的粘附相互作用仍不清楚。在本研究中，使用分子动力学模拟来揭示铁表面与PTFE转移膜之间的粘附相互作用。基于通过分子动力学获得的原子轨迹，计算相互作用能、浓度分布、径向分布函数和均方位移，以分析界面结构。相互作用能的负值表明PTFE转移膜与铁表面之间存在粘附相互作用，导致PTFE转移膜在铁表面上积累。在α-Fe的（100）、（110）和（111）表面中，（110）表面与PTFE转移膜的粘附相互作用最强。与原始PTFE分子相比，断链PTFE、羟基取代PTFE和羰基取代PTFE与铁表面表现出更强的粘附相互作用。PTFE转移膜与铁表面之间的粘附相互作用主要源于吸附的PTFE转移膜中的铁原子和氟原子，这是由范德华力控制的。吸附的PTFE转移膜中铁原子与氟原子之间的键合距离约为2.8 Å。此外，PTFE分子的断链和温度升高可显著增加界面系统中聚合物链的流动性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5eda/8495123/43c0e83f9fc1/fchem-09-740447-g014.jpg
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