【摘要】 采用hyperchem 7.5软件,分别在4种力场(Amber、Opls、MM+、Bio+)下模拟了烷烃类、芳香烃类、醇类物质的能量项:总能量(total energy)、键能(bond)、角度(angle)、二面角(dihedral)、范德华作用能(vdw)、扭转力(stretch-bend)、势能(epot)。用Origin软件,分析了上述物质不同力场下各种能量项与表面内力的相关性,结果表明在4个力场下范德华作用能(vdw)与表面内力的相关性最佳。同时通过SAS软件对上述物质建立数学模型(多元线性回归方程),该回归模型表明在Bio+力场下,各能量项与表面内力的相关性最佳,表面内力计算值与实验值相关系数可达0.8777。通过这些分析,我们不仅描述了各能量项与表面内力的相关性,同时开辟了一种理论角度研究表面内力的方法。更多还原

【Abstract】 We optimized a series of Alkane,Aromatic hydrocarbons,Alcohol and calculated their energies (total energy,bond,angle, dihedral,vdw,stretch-bend,epot) by software of hyperchem 7.5 under four force field (Amber,Opls,MM+,Bio+).We also ana- lyzed the relativity between the surface internal force and the energy items of the substance.The result showed that the most relative en- ergy item is vdw.Then we established the mathematics model equation for the surface internal force and the energy items of the sub- stance.The mathematics model indicated:the largest value of the correlative coefficient between the surface internal force and the ener- gy items of the substance is obtained under the Bio + force field.The correlation between the calculation and experimental value of sur- face internal force coefficient is 0.8777.All these results not only described the relativity of all these energy items and surface internal force,but also provided us a method of simulating surface internal force.更多还原