不同浓度表面活性剂聚集形态的分子动力学模拟

摘要

用分子动力学的方法,模拟了十三烷基甲苯磺酸钠在不同浓度下油水体系的胶团形状,发现在临界胶团浓度以上,随浓度的增加,依次自发形成从球状胶团、棒状胶团、层状胶团到反胶束结构的各种聚集体.并用扩散系数数值与直观模拟结果相对应,发现扩散系数能很好地表征表面活性剂溶液的自组装情况.%The micelle shapes of thirteen alkyl toluene sulfonate sodium in different density oil/water system were simulated by molecular dynamics. The results are found that above the critical micelle concentration, with the concentration increasing, various aggregation were formed spontaneity in turn, these aggregation were sphericity micelle, claviform micelle, samdwich micelle and reversed micelle structure. Through corresponding the diffused coefficient numerical value and the intuitived simulated results, that is found the self-assembled situation surfactant solution was indicated by diffused coefficient.