Relation between Surface External Force and Various Energies

摘要

Utilized software of hyperchem 7.5, the molecular dynamics simulation of water-n-pentane, water-n-hexane, water-n-heptane, water-n-octane, water-n-decane, water-n-tetradecane, and water-n-hexadecane was carried out with the AMBER force field, OPLS force field, MM+ force field and BIO+ force field. In the mean time, we optimized the water-alkane system and calculated their energies. The correlativity of the energies and the surface external force was studied. Our simulation indicated that, in regard to the force field, the holistic correlativity of the energies and surface external force carried out with MM+ force field was the best. In regard to the energy, the holistic correlation coefficient value of the eopt was the maximum, which indicated the applicability of the simulation method under the molecular dynamics for studying the surface force of water-alkane. All these results provided us a new method of simulating surface external force, which could be helpful for the further study of the surface external force of water-alkane system and other two phase organic complexes.