Calculation Of Thick Oil Of Petroleum Reduction

Petroleum is one of the most important sources of energy in the world. With the increasing demands of energy resources and the serious shortage of conventional hydrocarbon resources, thick oil, a kind of unconventional hydrocarbon resource with great potential, has attracted worldwide interest. However, its high viscosity and solidification often cause difficulties in exploiting and processing it.Therefore, it is important to select suitable catalysts and assistants to reduce viscosity or crack of the thick oil. The study focus on irreversibly reducing heavy component with in the thick oil or changing its molecular structure, and to a certain extent reducing the viscosity of thick oil, which can lower the difficulties in transmission and transportation.As for serching the appropriate catalysts and other functional matirials,the hotspot is just theoretical which should waste plenty of human resources and financial strength.The process of use the catalyst that contains iron ion to weaken hydrogen bond of the thick oil, in aspects of electronic structure and the chemical bond, is studied with density function theory and discrete variational method(DFT-DVM), one of the first principle methods with the Gaussian 03 and Chem 3d used.The main non-hydrocarbon compositions of the petroleum include the organic compounds of oxygen, nitrogen and sulfur elements, and the most important oxygen compounds are acid compounds. These three elements can form the hydrogen bond, and will cause the stronger interaction among the molecules, or strengthen the union between the molecules, thus cause the thick oil with larger viscosity. The mainly report is based on the model of HAc-furan in order to study the effect of multi-ions of metal on the hydrogen bond eventually weaken hydrogen bond of the thick oil. In order to compare different hydrogen bonds is affected by the catalyst of iron ions, I designrd the model of HAc-pyridine-Fe. Calculated that a single molecule with HAc and furan compared to HAc-furan in the absolute value of hydrogen ion charge increases substantially, indicating the formation of a hydrogen bond. After adding iron increased hydrogen bond length,O2,O3, H4 ionic reduce the absolute value of electric charge.09 ion increased. But 09 relative increase in lower margin large has H4, indcating that hydrogen bond has been weakened. By comparing the HAc-pyridine and HAc-pyridine-Fe calculations, we found that hydrogen bond length in the HAc-pyridine-Fe model has a big increase.O2,O3, H4,O9 related ions from hydrogen bonds to a significant reduction in absolute value, indicating that hydrogen bonds have also been significantly weakened. Molecular model of the hydrogen bond has been weakened; the addition of metal ion catalyst effect of viscosity reduction can be achieved.