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Molecular Simulation of Flocculant for ASP Flooding Produced Water

Author: AiGuangZhi
Tutor: ZhangHanZuo
School: Jilin University
Course: Polymer Chemistry and Physics
Keywords: ASP flooding Suspended particles Molecular modeling Flocculant Amorphous Polyoxyethylene Chemicals Interaction energy Zeta potential Propylene oxide
CLC: TE39
Type: Master's thesis
Year: 2004
Downloads: 312
Quote: 1
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Abstract


Molecular modeling and computer technology along with the development of theoretical chemistry developed new computational chemistry techniques, it is mainly the use of quantum chemistry, molecular mechanics and molecular dynamics computational chemistry methods, but also including molecular design, quantitative structure-activity analysis, Monte Carlo and other methods, and the use of advanced graphics processing and display technology, at the molecular level for a certain system is simulated. Currently molecular simulation technology in the petrochemical, chemical, pharmaceutical, petroleum, electronics, automotive, oil chemistry and other fields are widely used. In this paper, ASP flooding characteristics of oily wastewater composition, in which the suspended particles of the chemical composition and molecular structure of a comprehensive understanding and analysis of studies using molecular modeling software built Cerius2 ASP flooding various components oily wastewater molecular model of the molecular model of the surface of suspended particles, and the design of the mechanism with flocculant coagulant potential molecular model of molecular mechanics, molecular dynamics, Monte Carlo method to calculate the flocculant other molecules in the water in the stable conformation and its suspended particle surface interaction energy. According to various potential flocculant and the role of suspended particles in the surface energy of the size of the suspended particles predicted its Zeta potential shadow lt; WP = 85 gt; loud, through the actual test results confirmed the prediction accuracy. First, the ASP flooding the nature and flocculant oily wastewater research and development direction of ASP flooding in Daqing currently used chemical agents: partially hydrolyzed polyacrylamide, petroleum sulfonate, the main component of alkyl benzene sulfonate , sodium hydroxide, so ASP flooding produced oily wastewater also contain these substances. Wherein the alkylbenzene sulfonate anionic surfactant, easily suspended particles in the water adsorption of the interface to allow the suspension to bring a large number of negative charge particles, thereby increasing the repulsion between particles suspended, the suspended particles by gathering collision greatly increase the difficulty. HPAM viscosity of the produced water increases, so oil droplets will sink floating and suspended particles becomes very difficult. Alkaline hydrolysis can HPAM increases, causing increase in viscosity produced water. In this paper, a high-speed centrifuge to separate the oily sewage ASP flooding of suspended particles, and the use of scanning electron microscopy and X-ray diffraction and other means of its chemical composition and structure were analyzed. Found that the vast majority of samples of amorphous substances, chemical composition of Si and O content is predominant. No clay minerals, may contain feldspar and quartz but less than 10%. Based on the above analysis results to determine, ASP flooding oily water particles suspended in the vast majority of amorphous silica. In ASP flooding oily wastewater as a medium to test the conventional cationic flocculant effect. Test confirmed ASP flooding oil contains large amounts of waste water due to anionic HPAM, with conventional cationic flocculant in place and the role of electrical precipitation. lt; WP = 86 gt; ASP flooding oily wastewater suspended solids surface with a large amount of negative charge on the anionic flocculant with electrostatic repulsion, it can not be adsorbed on the surface of suspended particles effectively, it can not play the flocculation ; ASP flooding produced water is strongly alkaline environment, amphoteric flocculants in this condition exhibit the characteristics of anionic flocculant, it can not be effectively suspended particle surface adsorption, flocculation can not play the same role. Thus identified as a non-ionic flocculant ASP flooding produced water in the direction of molecular design. Second, the ASP flooding produced water flocculant molecular simulation model was constructed as an amorphous SiO2 suspended solids models and constructed hexadecyl benzene sulfonate as flooding on the chemical agent surfactant model, and Potential molecular model flocculant. First with the charge balance method to calculate the charge distribution of each model, and then use the molecular mechanics energy minimization and molecular dynamics module module for energy optimization, optimization convergence when the energy stability of the models obtained after conformation. While the chemical stability of the amorphous SiO2 conformational model into blending module, using the Monte Carlo method, the chemical agent is randomly arranged amorphous SiO2 model molecules adsorbed on the surface position and orientation to calculate the interaction energy, so simulations, calculations were carried out 2000 times. The average total interaction energy data, a total average interaction energy E; then data will be lower than for an average rating of E E '; then below E' data for an average rating of E \energies of the lowest part of the simulation, on average, is more in line with the actual situation of the interaction energy data, E \gt; adsorption capacity based on the size of the molecular simulation results show that the amorphous polyethylene oxide SiO2 surface effects can significantly lower hexadecyl benzene sulfonate to when polyoxyethylene segments oxypropylene chain adds After the section, the surface molecule and the role of the amorphous SiO2 can become lower. that analysis, polyoxyethylene can form a stable amorphous SiO2 surface adsorption and replace part of hexadecyl benzene sulfonate. Oxidation copolymers of ethylene oxide and propylene amorphous SiO2 surface stronger role, possibly in ASP flooding oily water surface strong adsorption of suspended particles, and replace the original adsorbed surfactant Third, experimental validation of molecular simulation results take three Yuan oily water flooding, high-speed centrifuge separation, and the resulting precipitate was dispersed in an appropriate amount with electric mixer ASP flooding chemicals and NaCl solution, the preparation simulated body fluid. further simulation was added polyoxyethylene oxide, ethylene-propylene oxide copolymers. were measured using Zeta potential instrument simulation solution Zeta potential of suspended solid particles and each analog was measured by a spectrophotometer absorbance upper experimental results show that the simulated body fluid in the blank, as the surfactant flooding chemical adsorption on the surface of suspended particles, the surface of suspended particles with a large amount of negative charge, the Zeta potential is-72mV. When the analog was added poly ethylene oxide, ethylene oxide, propylene copolymers, due to suspended particles in the The adsorption surface is strong, and replace lost part of the original surfactant adsorbed chemical flooding, guide lt; WP = 88 gt; Rev. Zeta potential of suspended particles smaller absolute value, the electrostatic repulsion between particles decreases, easily aggregation and sedimentation, the upper absorbance decreases. ethylene oxide, propylene oxide copolymer which reduce the absolute value of Zeta potential of suspended particles and particles in suspension flocculation ability. experiment Zeta potential of suspended particles and the variation of absorbance simulation and molecular modeling chemicals obtained with amorphous SiO2 surface for

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