Brønsted acid in Y zeolite plays a key role in the processes of catalyst,and the structure reflects the strength of B acid.The stable structures of Brønsted acid sites of HY,[AlO]+/HY,and [Al(OH)]2+/HY were simulated by periotic models.The relationship between the structures of Brønsted acid sites and its environments was identified by combination of dynamic simulation with DFT calculation.By analyzing the structure and electronic permanent,together with the statistical results of molecular dynamics,it can be found that the strength of Brønsted acid can connected with the number of H atoms in the 12 membered ring that the small number.The weaker the binding ability of H atoms to O atoms in B acid center is,and the more electrons H atoms lose,the stronger the B acid acidity is.The addition of extra⁃framework aluminum can enhance the acidity of B acid,and [Al(OH)]2+ has more obvious effect on B acid properties.These results can lead the synthetic and modification of B acid site in a theoretical support.

In order to meet the practical needs of profile control and flooding technology in Bohai reservoir, the hydration dynamic characteristics and seepage characteristics of polymer microspheres were studied in this paper. Results indicate that, with the prolonging of hydration time, the expansion ratio of polymer microspheres increases, and the final expansion ratio is about 4.5. When the hydration time is less than 50 h, the expansion velocity is faster, then the expansion velocity slows down, and finally reaches stable after 360 h. Compared with the size distribution of molecular aggregates in the polymer solution, the size distribution of the two polymer microspheres is relatively concentrated. The initial median particle size of 10 ^# microspheres is 4.36μm, and then reaches 20.00 μm after hydration for 240 h. The initial median particle size of 11 ^# microspheres is 8.45 μm, and then reaches 40.0 μm after hydration for 360 h. The expansion ratio is about 4.72. In the injection process of polymer microsphere, the adhesion between particles and the pore filtering effect can cause the retention and temporary plugging of polymer microsphere in the core end, which leads to the abnormal increase of the pressure in the injection process. The polymer microspheres can further hydration expand in the core pore, showing the seepage characteristics of “migration, trapping, re migration and re trapping......”.

According to the mechanism of associative polymers forming large-size congeries through association of hydrophobic side chains, the association degree of the associated polymer was controlled using β-cyclodextrin with the amphiphilic structure, and the association degree of the associating polymer in porous media was indirectly calculated by the viscosity of polymer solution. Viscosity was used for evaluation of association degree of polymer in porous media indirectly. The paper provided a detailed experimental study of association behavior in porous media, including effect of β-cyclodextrin concentration on the polymer viscosity, congeries form, and association degree under different permeability. The results showed that β-cyclodextrin was only wrapped on the hydrophobic side chains of the associative polymer, but had no effect on the molecular backbone of associative polymer and the molecular structure of linear polymer. The contribution rate of association viscosity to apparent viscosity was more than 94%. The association degree of associative polymer in the porous medium increased with the increase of the permeability. The size of the aggregates formed by the association polymer was more compatible with the pore size of the core due to the presence of the association. The degree of association of the polymer in the core with permeability below 4 000 × 10-3 μm2 was less than 10%.

In order to improve the safety of air flooding and quality of heavy oil, static oxidation experiments were conducted to research the effect of oil displacement agent on the catalytic low temperature oxidation (CLTO) of heavy oil. The results showed that the oil displacement agent could accelerate the oxygen consumption rate, and especially the effect of NaOH and PAM on oxygen consumption rate were obvious. Saturates, aromatics, resins and asphaltenes (SARA) analysis and experiments using oil displacement agent were preformed to study the effect of oil displacement agent on the crude oil components. Saturates and aromatics were converted to resins and asphaltenes during low temperature oxidation (LTO), and the addition of Fe3O4 nanoparticles could reverse this change. This study can provide guidelines to select of oil displacement agent, improve the safety and increase the application of air flooding technology.

CuOZnOZrO2 catalyst was modified by combustion method, using Al2O3, CeO2, NiO metal oxides as promoters. The effects of Al2O3, CeO2, NiO on phase composition and catalyst structure were illuminated by using Xraydiffraction (XRD), temperatureprogrammed reduction ofhydrogen(H2TPR), temperatureprogrammed desorption of hydrogen (H2TPD) and carbon dioxide (CO2TPD) techniques. And the effects of the three chosen promoters on catalytic performance for CO2 hydrogenation to methanol were studied in a fixedbed plug flow reactor. The results indicated that the three promotes of Al2O3, CeO2, NiO all contributed to improving theactivity of catalysts and CeO2modified catalyst had best catalytic performance. Moreover, the three promotes all could inhibit CuO crystal grain growth and improve the dispersion of CuO, which could benefit the reduction of catalysts and H2 adsorptiondissociation. Besides that, the three metal oxides could modulate the intensity amount of basic sites on the catalyst surface in different degrees. Comparing with NiOmodified catalyst, CeO2modified catalyst and Al2O3 modified catalyst both possessed higher basic intensity and more basia sites, which led to CO2 adsorptionactivation easily.

The density functional theory has been employed to study the influence rule of the catalytic cleavage activity of C—H bond in hydrocarbons affected by adjacent groups under the copper acetate catalyst. The computed results suggested that the order of catalytic cleavage activity of C—H bond of methyl and methyne linking with different adjacent groups was: phenyl>nhexyl > cyclohexyl, while the order of catalytic cleavage activity of C—H bond of methylene was: phenyl>cyclohexyl>nhexyl. It was found that the effect of adjacent groups on catalytic cleavage activity of C—H bondwas related with charge value and space steric hindrance of adjacent groups before and after the adsorption on catalyst.

Density functional theory （DFT） calculations were carried out for the optimization of the acetylene complexation with various metal chlorides. Electronic structures were calculated and analyzed comprehensively．The results show that ionic interactions between acetylene carbon － carbon triple bond and the metal atoms has been found ，which activate the acetylene． Dependence of geometry structure， adsorption energies and electronic changes of acetylene on the changes of Mayer total valence is also calculated ．Activation properties of acetylene over various metal ions are discussed to provide theoretical basis for
the research of non － mercury catalyst in the reaction of acetylene hydrochlorination．