纳米铝粉包覆材料选择的分子动力学模拟

Molecular dynamics simulation of material selection for nano aluminum powder coating

为了有效选取纳米铝粉包覆材料,减少实验筛选周期,解决纳米铝粉极易氧化问题,采用分子动力学模拟方法对聚多巴胺、聚偏氟乙烯、端羟基聚丁二烯、聚四氟乙烯和硬脂酸5种包覆材料的包覆特性进行了研究。计算结果显示这5种包覆剂的结合能分别为818.49、121.52、173.79、102.31及39.35 kcal/mol,说明聚多巴胺具有最大的结合能,即相比其他材料在吸附稳定性上有绝对优势,可以作为包覆纳米铝粉的一种连结剂。研究结果还表明以包覆结合能为评价指标,采用分子动力学模拟方法对包覆剂进行优选,能够减少实验周期和成本,具有较好的可行性。

In order to effectively select nano aluminum powder coating material,reduce the experimental screening period,to solve the problem of easy oxidation of nano aluminum powder,molecular dynamics simulation(MD)method was used to study the coating properties of polydopamine,polyvinylidene fluoride(PVDF),hydroxy-terminated polybutadiene(HTPB),polytetrafluoroethylene(PTFE)and stearic acid.The calculated results show that the binding energies of these five coating agents are 818.49,121.52,173.79,102.31 and 39.35 kcal/mol,respectively,indicating that polydopamine has the largest binding energy,that is,it has an absolute advantage in adsorption stability compared with other materials,and can be used as a binder for coating aluminum powder.At the same time,the results also showed that from the perspective of molecular dynamics,using molecular dynamics simulation(MD)method to optimize the coating agent based on the evaluation index of coating binding energy can reduce the experimental period and cost,and has a good feasibility.