二甲醚燃料与密封橡胶材料相互作用特性分子动力学模拟  

Molecular Dynamics Simulation of Interaction Characteristics of Dimethyl Ether Fuel with Sealing Rubber Materials

作　　者：李跟宝[1] 胡依平[1] 汪熙[1] 邓顺熙[2] 高婵娟[2] 

机构地区：[1]长安大学汽车学院,陕西西安710064 [2]长安大学环境科学与工程学院,陕西西安710054

出　　处：《中国公路学报》2015年第9期121-126,共6页China Journal of Highway and Transport

基　　金：陕西省自然科学基础研究计划项目(2013B0220174);中央高校基本科研业务费专项资金项目(2014G1221021);陕西省科技统筹创新工程项目(2012KTZB03-01-04);西安市科技计划项目(CXY1115(1))

摘　　要：为解决二甲醚燃料密封材料选型这一瓶颈技术问题,应用分子动力学模拟方法,对二甲醚与不同密封橡胶材料的溶解度参数与扩散系数进行仿真计算。计算结果与文献值符合较好,表明分子动力学模拟这一先进研究手段可被用来评价二甲醚与密封材料的相互作用特性。研究结果表明:非极性橡胶与二甲醚相容性较差,不适宜作为二甲醚密封材料;二甲醚在密封橡胶中的扩散系数大小与橡胶分子结构密切相关,与橡胶极性强弱关系不大;二甲醚在较低丙烯腈含量的丁腈橡胶中的扩散系数相对较小,同时二者具有较好的相容性,因此较低丙烯腈含量的丁腈橡胶具有作为二甲醚燃料密封材料的应用潜力。To solve the bottleneck problem of sealing material selection for dimethyl ether （DME） fuel, molecular dynamics simulation was performed to calculate solubility parameters and diffusion coefficients of DME with various sealing rubber materials. The calculated results agreed well with the literature data, indicating that this advanced research method can be applied to assess the interaction of DME with sealing materials. The results show that nonpolar rubbers are not suitable for DME sealing material due to their poor compatibility with DME. Meanwhile, the diffusion coefficient of DME in sealing rubbers is closely related to the molecular structure of rubber material instead of its polarity. DME and nitrile rubber with low acrylonitrile content show good compatibility and the diffusion coefficient of DME in this rubber is comparatively lower, which implies that this nitrile rubber may be a potential sealing material for DME fuel.

关 键 词：汽车工程 二甲醚 分子动力学 橡胶 溶解度参数 扩散系数 

分 类 号：U473[机械工程—车辆工程]