烷烃、芳香烃、醇表面内力与其各能量项的相关关系  

Relation between the surface internal force and various energies of alkane,aromatic hydrocarbons and alcohol

作　　者：宁婷婷 赵爱明 徐祖明 张革新 王正武[2] 

机构地区：[1]江南大学化学与材料工程学院,江苏无锡214122 [2]上海交通大学农业与生物学院食品科学与工程系,上海201101

出　　处：《计算机与应用化学》2008年第11期1321-1328,共8页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(20676051，20573048)

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。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 analyzed the relativity between the surface internal force and the energy items of the substance. The result showed that the most relative energy item is vdw. Then we established the mathematics model equation for the surface internal force and the energy items of the substance. The mathematics model indicated： the largest value of the correlative coefficient between the surface internal force and the energy items of the substance is obtained under the Bio ＋ force field. The correlatiori between the calculation and experimental value of surface 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.

关 键 词：能量项 表面内力 线性相关 

分 类 号：O647.31[理学—物理化学] Q71[理学—化学]