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选取吉林省公主岭市黑土胡敏酸为研究对象,使用元素分析,红外光谱分析,~(13)C核磁共振分析3种化学分析手段对胡敏酸样品进行结构解析,利用ChemBioOffice软件搭建了土壤胡敏酸分子二维结构单体,通过将模拟光谱与实际光谱比较验证了构建的二维结构有很大的可适性,同时借助Hyperchem软件,在MM+、AMBER、OPLS,3种力场下对三维单体结构进行分子力学结构优化,优化前后键能、键角能、二面角能、范德华能、静电能及总势能皆发生变化,变化的大小及趋势没有固定规律;同时进行分子动力学模拟,黑土胡敏酸的三维结构单体在AMBER力场下的生成热最小,等于-358.72Kcal/mol,所以其构象最为稳定。
The black soil humic acid in Gongzhuling City of Jilin Province was selected as the research object. The structure of humic acid samples was analyzed by three chemical analysis methods, including elemental analysis, infrared spectroscopy and ~ (13) C nuclear magnetic resonance. ChemBioOffice software was used to build soil humus By comparing the simulated spectrum with the actual spectra, the two-dimensional structures of the acid molecules were verified to be very adaptable. At the same time, Hyperchem software was used to simulate the two-dimensional structure of MMT in MM +, AMBER, OPLS and Three-dimensional monomer structure is optimized for molecular mechanics. Before and after optimization, the bond energy, bond angle energy, dihedral angle energy, van der Waals energy, electrostatic energy and total potential energy all change. The size and the trend of the change have no fixed rules. At the same time, molecular dynamics Simulations show that the three-dimensional structure of black soil humic acid monomer AMBER force field generated the smallest heat, equal to -358.72Kcal / mol, so the conformation is the most stable.