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Calculation of Thick Oil of Petroleum Reduction

Author: WangXuChao
Tutor: ZuoXinMin
School: Wuhan University of Technology
Course: Materials Science
Keywords: Viscosity reduction Density functional theory Heavy Oil Hydrogen bonds
CLC: TE624
Type: Master's thesis
Year: 2010
Downloads: 100
Quote: 0
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Abstract


Oil is one of the important energy in the world economy. But with the gradual depletion of oil resources, the quality of remaining oil exploitation will be getting worse, will be mainly in heavy oil, heavy oil exploitation are gaining in importance. However, the heavy oil viscosity is high, mining, gathering and processing difficult, the root cause of the high viscosity heavy oil high content of heavy components or molecular microstructure. The choice of appropriate catalyst or other functional material, so that the realization of heavy oil catalytic cracking or degradation, to irreversibly reduce the heavies content or a change in its molecular structure, to reduce heavy oil viscosity, in a certain extent so that the heavy oil lightweight, can be reduced heavy oil recovery, gathering and processing difficulty, which is the current one of the hot spots. In order to find excellent catalysts and other functional materials, previously the main literature and research focused on experimental aspects, but the experiment takes a lot of manpower, material and financial resources, and a longer period. Considering the current less for heavy oil viscosity reduction catalyst theory, this topic will be calculated using the density functional theory (DFT) method using Gaussian03 package, combined with Chem 3D software, explore the application from the electronic structure and chemical bonding, catalyst or functional materials to reduce the heavy oil in the hydrogen bonds, in order to achieve the possibility of heavy oil viscosity reduction. The oil in the non-hydrocarbon mainly composed of the three elements of oxygen, nitrogen and sulfur compounds, and most importantly the oxygen-containing compound is an acid compound. The role of hydrogen bonds so that the enhancement of the interaction force between molecules, resulting in the heavy oil increased viscosity. Following main Titanium - furan model, ferrous ion catalyst on hydrogen bonds weaken the possibility of hydrogen bonds. In order to compare the of adding iron ion catalyst of different hydrogen bonds, I designed the model of acetic acid - pyridine - iron molecules. Was found by calculation, compared to a single molecule with acetic acid and furan, acetic acid - furan substantial increase in the absolute value of the hydrogen bond of ionic charge is formed, indicating the formation of hydrogen bonds. The addition of iron ions, the formation of hydrogen bond length growth, O2, O3, H4 ionic charge an absolute reduction of elevated O9 ion O9 elevated amplitude H4 ion reduction, hydrogen bonds are weakened. By comparing the acetic acid - pyridine molecule model with acetic acid - pyridine - iron molecule model calculations found a drastic increase in bond length of acetic acid - pyridine - iron model, the formation of hydrogen bonds related ions O2, O3, H4, 09 charge absolute value are significantly reduced, indicating that hydrogen bonds have also been greatly weakened. The molecular model of the hydrogen bonds are weakened, adding metal ion catalyst can achieve the effect of viscosity reduction.

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CLC: > Industrial Technology > Oil and gas industry > Oil, natural gas processing industry > Petroleum refining > The refining process
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