摘要
分别采用全原子力场和联合原子力场模型,对SDS-水体系的汽-液界面行为进行分子动力学模拟研究。模拟结果表明,采用全原子力场或联合原子力场模型得到的汽-液界面厚度及界面张力的计算结果相差不大。SDS-水体系的汽-液界面厚度随温度的提高而增加,且比纯水体系的明显增大;SDS-水体系的汽-液界面张力随温度的升高而降低,且比纯水体系的明显降低;联合原子力场模型得到的汽-液界面厚度或界面张力比全原子力场的稍大一点。
Vapor-liquid interface behaviors for the system of sodium dodecyl sulfate（SDS） and water were carried through molecular dynamics simulation by means of the model of all or united atomic force field. The simulation results indicate that there is not much difference between the results obtained with the model of all or united atomic force field for vapor-liquid interface thickness or tension. Vapor-liquid interface thickness of the SDS-water system increases as temperature increases and is obviously bigger than pure water. And vapor-liquid interface tension of the SDS-water system decreases as temperature increases and is clearly smaller than pure water. Vapor-liquid interface thickness or tension obtained with the model of united atomic force field is slightly larger than with the model of all atomic force field.
作者简介
王宝和（1959-），男，副教授，主要从事不同形貌微纳结构的制备、干燥及分子动力学模拟研究。联系方式：0411-84986167，E-mail：wbaohe@163．com
