油页岩热解过程分子模拟及实验研究
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摘要
随着全球能源消耗的快速增长，许多国家把油页岩资源作为一种重要的石油替代能源，因其巨大的储量和多元的开发利用方式，已成为各国能源发展战略的重心。油页岩又称油母页岩，是一种富含有机质的低热值固体燃料，生油有机质经过干馏热解可以转化为页岩油和热解气。油页岩中的生油母质具有复杂的大分子有机结构，其在干馏热解过程中与伴生矿物质有密切的相互作用关系，单一实验技术的研究手段已经很难准确推断和描述干馏产物组成、性质和工艺参数。
油页岩干馏热解规律对油页岩矿物资源的开发利用具有重要意义，近年来随着计算机技术和理论化学的发展，分子模拟已在能源领域的研究中发挥着重要作用。本论文采用实验和分子模拟相结合的方法，对油页岩的生油有机质进行了系统研究，探索了干馏过程中矿物质与干酪根以及其裂解产物之间的作用关系，进而得到了产物生成规律和提高生油有机质转化率的矿物特性。主要包括以下研究内容：
1.利用多种实验表征手段研究了油页岩中生油母质的结构特征和理化性能。采用裂解气相色谱与质谱联用技术、固体核磁等先进表征手段对干酪根的分子结构特征进行了系统研究；并采用热分析技术和比重瓶法对其理化性能进行分析，为研究油页岩性质提供了新的方法。
2.利用计算机模拟技术将特征片段重组得到了平均分子模型，对分子模型进行了校正和评价，为干酪根的理论研究奠定了基础；并通过量子化学计算，得到电荷分布和相关化学键序，推测出干酪根热解产物生成规律，对油气生成研究具有指导意义。
3.利用自制的实验干馏装置研究了四种伴生矿物在干馏过程中对有机质转化率、结焦率等参数的影响，探讨了矿物存在的情况下干酪根的热解行为，从而得到油页岩干馏热解规律。实验结果表明蒙脱石和石膏对干酪根分解有催化作用，可以降低结焦率，并可提高油气品质，对于提高油页岩干馏效率和降低成本都是有实际意义的。
4.将计算机模拟技术应用于干馏过程中热解产物（热解气和液态油类物质）与矿物之间作用关系的研究中，研究了甲烷气体在矿物表面模型的吸附位置、吸附等温线、动力学和吸附热等性质；从微观角度解释了干馏热解气的吸附和扩散性质以及矿物质对热解产物组成的影响，对深入理解干馏热解过程和提高油气产率有一定指导作用。
With the rapid growth of global energy consumption, the oil shale is known asan important alternative energy source in many countries. Because of the hugereserves and diverse ways of comprehensive utilization, the oil shale has become thefocus of national energy strategy. Oil shale is a kind of fine-grained sedimentary rockthat contains the dispersed organic constituents. It is a kind of energy and mineralresource, which belongs to the solid fossil fuel with low calorific value. Oil shale canbe used in many aspects, for example, the dispersed organic matter can be convertedinto shale oil and pyrolysis gas after the thermal decomposition process. During thethermal decomposition process, the macromolecule and its pyrolysis products caninteract with the associated minerals. So the simplex experimental technology isdifficult to identify and describe the composition, properties and processingparameters of the products accurately.
The characteristics of oil shale retorting pyrolysis have great significance on thedevelopment and utilization of oil shale resources. In recent years, with thedevelopment of computer technology and theoretical chemistry, molecularsimulation plays an important role in the field of energy research. This papercombines the molecular simulation technology and experimental technique to studythe details of oil-generated matter, the relationship between minerals and kerogen(contain its pyrolysis products). And then the forming process of pyrolysis productsand the mineral characteristics to improve oil yield was studied. The main contentsare as follows:
(1) A variety of experimental characterization methods was used to study thekerogen molecular structure and physicochemical properties. The structuralparameters of kerogen were obtained from pyrolysis gas chromatography massspectrum (Py-GC-MS) and13C solid state nuclear magnetic spectra (13C NMR). Thedegree of crystallization and morphology were determined by the powder X-ray diffraction spectroscopy (P-XRD) and scanning electron microscopy (SEM). Thedensity was determined with a pycnometer using i-PrOH and the kinetic parameterswere obtaind using thermal analysis technology. This provides a new method tostudy the properties of oil shale.
(2) The kerogen average molecular structural model was obtained byrecombination of the selected fragments using computer simulation technology. Thecorrection and evaluation were carried out to make the established model be logical.This structural model can be viewed as a foundation for the theoretical study of thekerogen. The microstructural parameters of the model (charge distribution, relatedbond length and bond order) were calculated by semi-empirical quantitativechemistry method. The forming process of pyrolysis products was speculated andthis has a guiding significance on the research of oil and gas generation.
(3) The influence of the four minerals on organic matter has been studied in thedesigned pyrolysis device. The results show that the four minerals can change the oilproduction rate, organic carbon conversion rate and coking rate. The kerogenpyrolysis behavior with the presence of mineral was discussed. The resultsdemonstrate that montmorillonite can improve the oil production rate obviously.Gypsum and coke can react easily and generate calcium sulfide and carbon dioxide.It can reduce the yield of coke. Montmorillonite and gypsum can improve the qualityof the oil and gas. This study has a practical significance in improving the efficiencyof the dry distillation and reducing the cost of oil shale pyrolysis.
(4) The molecular simulation technology was used to study the relationshipbetween pyrolysis products (oil and gas) and minerals surface. The adsorptionlocation, adsorption heat, sorption isotherm and diffusion coefficient of methane inthe four mineral models has been studied. The adsorption and diffusion properties ofpyrolysis gas and the influence of minerals on the pyrolysis product composition were explained from microscopic view. This can give a guide for comprehension ofoil shale pyrolysis and improving the yield of oil and gas.
油页岩干馏热解规律对油页岩矿物资源的开发利用具有重要意义，近年来随着计算机技术和理论化学的发展，分子模拟已在能源领域的研究中发挥着重要作用。本论文采用实验和分子模拟相结合的方法，对油页岩的生油有机质进行了系统研究，探索了干馏过程中矿物质与干酪根以及其裂解产物之间的作用关系，进而得到了产物生成规律和提高生油有机质转化率的矿物特性。主要包括以下研究内容：
1.利用多种实验表征手段研究了油页岩中生油母质的结构特征和理化性能。采用裂解气相色谱与质谱联用技术、固体核磁等先进表征手段对干酪根的分子结构特征进行了系统研究；并采用热分析技术和比重瓶法对其理化性能进行分析，为研究油页岩性质提供了新的方法。
2.利用计算机模拟技术将特征片段重组得到了平均分子模型，对分子模型进行了校正和评价，为干酪根的理论研究奠定了基础；并通过量子化学计算，得到电荷分布和相关化学键序，推测出干酪根热解产物生成规律，对油气生成研究具有指导意义。
3.利用自制的实验干馏装置研究了四种伴生矿物在干馏过程中对有机质转化率、结焦率等参数的影响，探讨了矿物存在的情况下干酪根的热解行为，从而得到油页岩干馏热解规律。实验结果表明蒙脱石和石膏对干酪根分解有催化作用，可以降低结焦率，并可提高油气品质，对于提高油页岩干馏效率和降低成本都是有实际意义的。
4.将计算机模拟技术应用于干馏过程中热解产物（热解气和液态油类物质）与矿物之间作用关系的研究中，研究了甲烷气体在矿物表面模型的吸附位置、吸附等温线、动力学和吸附热等性质；从微观角度解释了干馏热解气的吸附和扩散性质以及矿物质对热解产物组成的影响，对深入理解干馏热解过程和提高油气产率有一定指导作用。
With the rapid growth of global energy consumption, the oil shale is known asan important alternative energy source in many countries. Because of the hugereserves and diverse ways of comprehensive utilization, the oil shale has become thefocus of national energy strategy. Oil shale is a kind of fine-grained sedimentary rockthat contains the dispersed organic constituents. It is a kind of energy and mineralresource, which belongs to the solid fossil fuel with low calorific value. Oil shale canbe used in many aspects, for example, the dispersed organic matter can be convertedinto shale oil and pyrolysis gas after the thermal decomposition process. During thethermal decomposition process, the macromolecule and its pyrolysis products caninteract with the associated minerals. So the simplex experimental technology isdifficult to identify and describe the composition, properties and processingparameters of the products accurately.
The characteristics of oil shale retorting pyrolysis have great significance on thedevelopment and utilization of oil shale resources. In recent years, with thedevelopment of computer technology and theoretical chemistry, molecularsimulation plays an important role in the field of energy research. This papercombines the molecular simulation technology and experimental technique to studythe details of oil-generated matter, the relationship between minerals and kerogen(contain its pyrolysis products). And then the forming process of pyrolysis productsand the mineral characteristics to improve oil yield was studied. The main contentsare as follows:
(1) A variety of experimental characterization methods was used to study thekerogen molecular structure and physicochemical properties. The structuralparameters of kerogen were obtained from pyrolysis gas chromatography massspectrum (Py-GC-MS) and13C solid state nuclear magnetic spectra (13C NMR). Thedegree of crystallization and morphology were determined by the powder X-ray diffraction spectroscopy (P-XRD) and scanning electron microscopy (SEM). Thedensity was determined with a pycnometer using i-PrOH and the kinetic parameterswere obtaind using thermal analysis technology. This provides a new method tostudy the properties of oil shale.
(2) The kerogen average molecular structural model was obtained byrecombination of the selected fragments using computer simulation technology. Thecorrection and evaluation were carried out to make the established model be logical.This structural model can be viewed as a foundation for the theoretical study of thekerogen. The microstructural parameters of the model (charge distribution, relatedbond length and bond order) were calculated by semi-empirical quantitativechemistry method. The forming process of pyrolysis products was speculated andthis has a guiding significance on the research of oil and gas generation.
(3) The influence of the four minerals on organic matter has been studied in thedesigned pyrolysis device. The results show that the four minerals can change the oilproduction rate, organic carbon conversion rate and coking rate. The kerogenpyrolysis behavior with the presence of mineral was discussed. The resultsdemonstrate that montmorillonite can improve the oil production rate obviously.Gypsum and coke can react easily and generate calcium sulfide and carbon dioxide.It can reduce the yield of coke. Montmorillonite and gypsum can improve the qualityof the oil and gas. This study has a practical significance in improving the efficiencyof the dry distillation and reducing the cost of oil shale pyrolysis.
(4) The molecular simulation technology was used to study the relationshipbetween pyrolysis products (oil and gas) and minerals surface. The adsorptionlocation, adsorption heat, sorption isotherm and diffusion coefficient of methane inthe four mineral models has been studied. The adsorption and diffusion properties ofpyrolysis gas and the influence of minerals on the pyrolysis product composition were explained from microscopic view. This can give a guide for comprehension ofoil shale pyrolysis and improving the yield of oil and gas.
引文
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