高校化学工程学报2017，Vol.31Issue(6)：1433-1441,9.DOI:10.3969/j.issn.1003-9015.2017.06.024
聚乙二醇自组装单分子膜水润滑摩擦的分子动力学模拟
Molecular Dynamics Simulation of Oligo (Ethylene Glycol) Self-Assembled Monolayers for Hydration Lubrication
摘要
Abstract
Poly (ethylene glycol) (PEG) is a typical non-fouling material and also exhibits low frictioncharacteristics. In this work, molecular dynamics simulation was performed to investigate the innaterelationship between structure/dynamics of water and friction within two oligo (ethylene glycol) self-assembledmonolayer (OEG-SAM) surfaces. The results show that the OEG-SAM surface has a hydration layer with athickness of ~6 ?, which can be divided into two sub-layers. The water in each sub-layer has different structureand dynamic characteristics when compared with bulk water. The friction between OEG-SAM surfaces isclosely related to the thickness of the hydration layer. When the distance between the surfaces is less than 15 ?,the direct contact of hydration layer leads to high friction. When the distance between the surfaces is equal to orlarger than 15?, a bulk-water like layer forms, which leads to low friction.关键词
聚乙二醇/摩擦/水润滑/分子动力学模拟Key words
poly (ethylene glycol)/tribology/hydration lubrication/molecular dynamics simulation分类
化学化工引用本文复制引用
夏涛,谭深,许楠,施耀,何奕..聚乙二醇自组装单分子膜水润滑摩擦的分子动力学模拟[J].高校化学工程学报,2017,31(6):1433-1441,9.基金项目
国家自然科学基金(21476191,21676245) （21476191,21676245）
国家重大研发计划(91434110). （91434110）
