利用分子力学方法研究了季铵盐(CnTAB)/氧化石墨插层复合物的层间距、CnTAB分子在氧化石墨层间的分布及插层复合物价键能、非价键能的变化.模拟结果表明,随着CnTAB(n=12,14,16,18)分子数分别由1个增加至24、26、28、30个时,Cn TAB/GO插层复合物的层间距呈阶梯状(阶梯数分别为4、5、5、6)分别增大至26.4A、30.0A、34.0A、36.5A,并且复合物的层间距也受碳原子数的影响;当复合物能量相对较低时,CnTAB分子呈层状(最大分别达到4、5、5、6层)分布在氧化石墨层间;插层复合物结构优化前以范德华能为主,优化后以键角弯曲能为主,键伸缩能、键角弯曲能、二面角扭曲能和范德华能来自于氧化石墨和季铵盐,反转能主要来自于氧化石墨.
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