二甲醚及极性密封橡胶材料相互作用特性分子动力学模拟.docVIP

二甲醚与极性密封橡胶材料相互作用特性分子动力学模拟 摘 要 面对当今能源危机的现状，世界各国都在积极地探寻替代能源。二甲醚作为一种低成本、燃烧效率高、污染小的柴油机清洁替代燃料，受到多国的重视，具有良好的发展前景。但是二甲醚易对常规橡胶产生溶胀腐蚀，近来时有由于密封件失效而导致二甲醚泄露的事件报道。 有关耐二甲醚密封橡胶材料的研究前期已经开展较多，但均是依据溶胀实验的方法进行选型，目前尚未有统一结论，其根本原因在于对二甲醚与密封件之间的相互作用机理没有清晰地掌握。为此，本文将利用分子动力学模拟的方法来计算分析二甲醚与橡胶材料之间的作用特性。通过二甲醚与不同极性橡胶材料的扩散系数及溶解度参数来评价橡胶材料对二甲醚的耐用程度。本文研究的极性橡胶包括：丙烯腈含量分别为15%、20%、30%的丁腈橡胶（简称NBR15、NBR20、NBR30），氯丁橡胶（简称CR），丙烯腈含量分别为15%、20%、30%的氢化丁腈橡胶（简称HNBR15、HNBR20、HNBR30）以及氟橡胶（简称FKM）。通过分子动力学模拟证实：在室温300K时，几种极性橡胶材料耐二甲醚渗透扩散优劣程度依次为：CR FKM NBR20 HNBR30 HNBR20 NBR15 NBR30 HNBR15。而通过溶解度参数的模拟比较，认为极性橡胶耐二甲醚的能力强弱依次为：NBR15 = NBR20 = NBR30 HNBR15 = HNBR20 = CR = FKM HNBR30。综合两者来看，NBR20具有耐二甲醚燃料的应用潜力。 关键词： 二甲醚，分子动力学，橡胶，溶胀  ABSTRACT Facing with the unpleasant current situation of energy crisis, countries around the world are searching for the alternative energy actively. As a fuel of low cost, high efficiency, less pollution and also a clean alternative fuel of diesel, Dimethyl ether has been taken more seriously by many countries, which would make a bright future for it. But the Dimethyl ether can make the conventional rubber be swelled in corrosion. Recently, it is reported that the Dimethyl ether spills because of its seal failure. Though researches on the Anti-Dimethyl ether-rubber had been carried out more and more, they all were the selection according to the method of swelling experiment. So there is still no unified conclusion. The fundamental reason is that the theory has not grasped the interaction mechanism between the Dimethyl ether and the seal clearly. Therefore, this paper will use the molecular-dynamics -simulation method to calculate the effect of characteristics between Dimethyl ether and rubber material. Through the diffusion coefficient and solubility parameter between Dimethyl ether and different polar rubber material, the durability of rubber could be evaluated. Polar rubber in this paper includes: nitrile rubber which contains different proportions of acrylonitrile by 15%, 20%, 30% (referre