The Relation Between Surface Force And Various Energies Of Alkane, Aromatic Hydrocarbons And Alcohol

We optimized 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 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 Bio+ force field is becoming to the surface internal force. We obtained the largest value of the correlative coefficient between the surface internal force and the energy items of the substance under the Bio+ force field. The correlative coefficient between the calculation and experimental value of surface internal force is 0.8777. We also optimized a series of diphase systems of Water-Alkane, Water-Aromatic hydrocarbons, Water-Alcohol, and calculated their energies by software of hyperchem 7.5. Then we analyzed the relativity between the surface external force and the energy items of the diphase systems. We established the mathematics model equation for the surface external force and the energy items of these diphase systems. The mathematics model also indicated that: the Bio+ force field is becoming to the surface external force. We obtained the largest value of the correlative coefficient between the surface force and the energy items of the substance under the Bio+ force field. Otherwise, we also fitted the data of energies and reported surface force by nolinear equation, for exploring the applicability of polynomial analysis and exponential analysis in regression analysis of energies and surface force. Our analysis showed that, correlation of energies and reported surface force fitted by polynomial analysis and exponential analysis was in accord with linear analysis. The results of polynomial analysis and exponential analysis also showed that the most relative energy items were vdw and total energy while analyzed within surface internal force. All these results not only described the relativity of all these energy items and surface force, but also provided us new method of simulating surface force.