石墨烯氧化石墨烯纳米流体快速蒸发过程的分子模拟研究.pdfVIP

石墨烯/氧化石墨烯纳米流体快速蒸发过 程的分子模拟研究 摘 要 本文采用分子动力学模拟方法对比研究了石墨烯/氧化石墨烯纳米流体的快速蒸发过程，发现相同升温 速率下，氧化石墨烯的蒸发速率低于石墨烯纳米流体的蒸发速率。其主要原因是氧化石墨烯表面羟基 作用，降低水分子与石墨烯表面碳原子吸附，使得蒸发过程出现Leidenfrost现象。同时粒子径向分布函 数显示，氧化石墨烯纳米流体中，水分子更密集，团聚能力更强。水分子有序参数表明蒸发过程中水分 子的运动过程，是从流体两侧开始蒸发，然后逐渐充满整个模拟盒。 关键词 石墨烯；纳米流体；蒸发；分子动力学 Rapid evaporation of graphene/graphene-oxide nanofluids: a molecular dynamics simulation 1* 2 2 1 2 Qibin LI , Yitian XIAO , Chao LIU , Qizhong TANG , Hao ZHANG , Shukun 2 2 WANG , Yu CAO 1. Chongqing Key Laboratory of Heterogeneous Material Mechanics, College of Aerospace Engineering, Chongqing University, Chongqing, P. R. China, 400044; 2. Key Laboratory of Low-grade Energy Utilization Technology System, Ministry of Education, College of Power Engineer, Chongqing University, Chongqing, P. R. China, 400044; Abstract The rapid evaporation process of graphene/graphene-oxide nanofluids are investigated by molecular dynamics simulations. The results show that graphene-oxide nanofluids has a lower evaporation rate than that of graphene nanofluids. The hydroxy on the surface of graphene-oxide weak the attraction between water molecules and carbon atoms of graphene. Thus, the Leidenfrost phenomenon is observed in the evaporation of graphene-oxide nanofluids. The radial distribution function of oxygen atoms indicate that the water molecules in graphene-oxide nanofluids are denser and more reuniting. The F3 order parameter describes the evaporation starts at the two sides of the nanofluid thin films. And fill the simulation box at last. Keywords Graphene; nanofluid; evaporation; molecular dynamics simulation 0 前言 随着能源危机和环境问题日趋突出，提高能源利用效率是解决这些问题 的有效途径之一。利用纳米流体改善工质的热物理性能，是一种提高能源利 [1] 用的有效途径 。将纳米尺度的固体颗粒分散到