Basic Research Of Coal Biogasification Based On Quantum Theory

In the foreseeable future,coal will still be the main source of energy in China.However,the pollution caused by the massive use of coal is contrary to the current concept of green hills and rivers advocated by China.Therefore,how to use good coal in a green,efficient and economical way will be a long-term research topic for Chinese scientists,which is of great significance for the sustainable development of our country.Research based on the biodegradation of coal gasification of coal bed methane is mainly causes secondary into gas,using biological technology to coal gasification,into clean energy,not only solved the because of the surface subsidence caused by mining,groundwater pollution and a series of problem such as geological hazards,thoroughly solved the same due to coal burning and chemical produced in the process of gasification air pollution,water pollution and a series of environmental pollution problems.Coal gasification through biodegradation is an interdisciplinary and crossdisciplinary innovation research on biological engineering that combines biotechnology,mineral processing technology and coal chemical technology.It is a cross and integration of multiple disciplines and technologies,and a response to the "green" and clean coal conversion technology since the 13th five-year plan,which is of great significance.This thesis has carried on the low rank coal microbial gas test and research,and then select the coal model compound was studied by means of biological gasification simulation,at last,by using Materials Studio software related model compounds and functional groups of coal quantum chemistry calculation,analysis of coal gasification in the pipe can group’s decomposition and key rule of fracture,the gasification of coal organisms to make a beneficial exploration on the micro.In the study of coal and coal model compounds,the anaerobic fermentation bacteria in biogas slurry of laian distillery in laian county,mingguang city,anhui province and tianshun ecological breeding co.,ltd.in huainan city,anhui province were used as foreign bacteria sources.After enrichment and culture of the bacteria,the anaerobic fermentation methane production experiment was conducted on coal.Through single factor experiment and studying the coal sample temperature,pH,coal particle size and the ratio of the microbial amount on the biological effects of methane,the analysis of test results to determine the optimal conditions of single factor,the optimal biological coal gasification process condition is:temperature of 37℃,pH=7,coal sample particle size of 0.5 mm,coal and the ratio of the bacteria liquid dosage is 1:5,biogas slurry under the condition of anaerobic bacteria group of gas production peak,9.0 mL,total is 36.3 mL.Optimal model compounds biological gasification process condition is:temperature of 37 ℃,pH=7,model compounds and bacteria liquid dosage ratio of 1:3.Firstly,microbial degradation of coal and model compounds of gasification test,after the test found after degradation of organic sulfur content in the product of lower is not obvious,in order to explore the mechanism of the biological coal gasification and a better understanding of the removal of sulfur in coal,by adopting Materials Studio in Dmol3 program model of sulfide and thiophenic sulfur compounds of diphenyl sulfide and diphenyl and the structure and related properties of thiophene(bond Angle bond length,Mulliken charge,vibration intensity,thermodynamic properties,molecular gain ability and stability)has carried on the theoretical calculation and research.Using the geometry optimization optimization algorithm in Dmol3,the charge and vibration frequency of each atom are calculated.It is of great significance to study the mechanism of coal biogasification and the removal of sulfur in coal to predict the decomposition of tubular groups and the fracture of bonds in the model compound.Based on the microorganisms on the degradation of coal gasification process of sulfur content in the change,choose the typical sulfide and sulfur model of thiophenic sulfur compounds,in quantum chemistry calculation,through the model compound geometric parameters,chemical bonding orbital forecast calculation reaction is broken key position,simulation analysis of coal gasification under the condition of sulfide and thiophenic sulfur and other key mechanism.Of diphenyl sulfide 2 two S atoms in direct effect,the interaction between them big strong vibration frequency,electronic around is much,easy to fracture,let S atoms with unpaired electron to increase its ability to respond to,lead to sulfur ether bond rupture,making two S atom bare,are more likely to react with the outside world make the content of sulfide;Dibenzothiophene molecule S atoms and other 4 C atoms in a thiophene ring,thiophene ring around the electron density,where the electronegativity of S atoms than C large electron attraction ability is stronger,more prone to reaction thiophene ring fracture,and the removal of thiophene sulfur from coal.