基于分子动力学模拟的表面活性剂力场界面的构建及分析  

Building and Analysis of Interface of Surfactant's Force Field based on Molecular Dynamics Simulation

作　　者：丁伟[1] 李思琦[1] 宋晓伟[2] 

机构地区：[1]东北石油大学化学化工学院,大庆163318 [2]大庆钻探工程公司HSE监督站,大庆163412

出　　处：《化学通报》2014年第10期973-973,共1页Chemistry

摘　　要：以计算机模拟真实环境,根据分子动力学模拟原理以及相关应用,提出了使用分子优化软件,将分割后的分子片段在ATB网站上进行最终优化及拓扑文件的整合,并对抗盐性进行了试验验证,用在构建的界面中研究表面活性剂的活动轨迹以及离子对于此类表面活性剂的影响。在模拟过程中加入同一含量的Mg2+、Ca2+,考察这两种新型甜菜碱型两性离子表面活性剂在油水界面的密度分布及活动行为,从而研究表面活性剂结构和抗盐性之间的关系。研究结果表明,钙离子对NONA-CH3型甜菜碱界面行为的影响更为显著,它的抗盐性顺序为Na+>Mg2+>Ca2+;在相同外界条件下,NONA-CH2CH3的抗盐性能更优异。This paper proposes using a molecular optimization software to integrate finzl optimization version for parts of molecular fragments and TOP flies on web ATB that divided at very first based on the principle of molecular dynamics simulations and related applications under simulation of the real environment, also had a verification on salt tolerance by experiments. The parts of molecular fragments are used on the research for surfactant＇s motion trail and the influences of ion of the surfactant that structured of the interface. Adding the same concentration of Mg^2＋. Ca^2＋ during the process of simulation, the density distribution and behavior of these two new kinds of beanie zwitterionic surfactant in the interface of oil-water system was investigated for studying the relationship of structure and salt tolerance, the results showed that the interface behavior influence by Ca^2＋ ion of betaine NONA-CH3 is more significant, the ranking for salt tolerance of NONA-CH3 of beanie zwitterionic surfactants is Na^＋ 〉 Mg^2＋ 〉 Ca^2＋ ; Under the same external conditions, salt resistance of NONA-CH2CH3 is more excellent.

关 键 词：分子动力学 表面活性剂 GROMACS ATB抗盐 

分 类 号：O647.2[理学—物理化学]