反应分子动力学(Reaction Force Field Molecular Dynamics,ReaxFF MD)模拟通过在键级描述化学反应过程中键的断裂和形成,从微观尺度探索复杂的反应机理,弥补了实验研究的不足。该方法已广泛应用于油气地球化学领域,例如干酪根的生烃演...反应分子动力学(Reaction Force Field Molecular Dynamics,ReaxFF MD)模拟通过在键级描述化学反应过程中键的断裂和形成,从微观尺度探索复杂的反应机理,弥补了实验研究的不足。该方法已广泛应用于油气地球化学领域,例如干酪根的生烃演化、原油的裂解和相态演化等。本文系统总结和评述了原油裂解反应动力学分子模拟的现状、进展以及未来的发展趋势。首先,对原油各组分的裂解动力学特征、裂解过程、产物分布、生成途径以及热解初始反应机理方面取得的成果进行了总结,并分析了该领域目前存在的挑战及未来的发展方向。尽管分子模拟是研究原油裂解机理的有力工具,但目前仍处于初步研究阶段。现有的研究多采用原油中的某单一组分作为代表,并侧重于考查温度对原油裂解的影响,而对各组分间的相互作用、压力、介质条件和储层环境的影响研究尚不充分。未来的研究应聚焦于构建复杂真实的原油模型,还原地质条件下的原油裂解过程,并将分子模拟、实验和地质研究相结合,为系统研究油气的裂解机理提供重要参考和有用指导。当前的分子模拟研究表明,原油各组分的裂解动力学、裂解产物和裂解过程与实验结果基本一致。与此同时,分子模拟能够追踪自由基、过渡态以及中间体结构,并获取成键特征、活化能、选择性等重要信息。因此,分子模拟可以准确刻画各类烃分子的初始反应路径,并解释裂解产物的差异性。展开更多
The Markit Slope is an important area for the petroleum exploration in the Tarim Basin. Elucidation of the oil filling history of discovered oilfields has great significance for recognizing the accumulation processes ...The Markit Slope is an important area for the petroleum exploration in the Tarim Basin. Elucidation of the oil filling history of discovered oilfields has great significance for recognizing the accumulation processes of the whole region. Using molecular geochemistry, fluid inclusion techniques and basin modeling, we studied the oil filling process of the Bashituo Oilfield that is located in the west of the Markit Slope. The molecular migration indexes, such as the methyldibenzothiophene ratio （4-/1-MDBT）, trimethylnaphthalene ratio （TMNr） and pyrrolic nitrogen compounds content, decrease from west to east, indicating that the charging direction and migration pathways are from west to east. Lithological analysis and homogenization temperatures of saline fluid inclusions accompanied with oil fluid inclusions suggest that two charging periods occurred in the Devonian oil reservoir. Combining the burial history and heating history of well BT4, Basinmod 1D software modeling shows the two oil filling periods are from 290 Ma to 285 Ma and from l0 Ma to 4 Ma, respectively, and later oil filling dominates. This study may be helpful to understand the accumulation process and provide useful references for oil and gas exploration in the Markit Slope.展开更多
The oleanane parameter, i.e., OP （oleananes/（oleananes＋C30hopanes）） in the two sedimentary columns of the Beibuwan Basin, South China Sea, can be used to delimit the top of oil generation window, with Ro （/%） o...The oleanane parameter, i.e., OP （oleananes/（oleananes＋C30hopanes）） in the two sedimentary columns of the Beibuwan Basin, South China Sea, can be used to delimit the top of oil generation window, with Ro （/%） of 0.53 in Well M1 and 0.55 in Wells H1/Hd1/Hd2, respectively. Comparing with vitrinite reflectance （Ro/%）, the OP features a dynamic range and can indicate the oil generation window more precisely. By using OP and other geochemical indices, the oil-source correlation is also conducted. It suggests that the oils in wells M1 and M2 are derived from the source rocks in situ. The mudstone in Huachang uplift is not the main source rocks for oils in this area, The OP is also a useful oil-source correlation parameter in some Tertiary lacustrine basins.展开更多
Condensates and light oils are generally characterized by high maturity, low concentration of sterane and terpane biomarkers and low content of non-hydrocarbon fraction. As a result, some commonly-used sterane, terpan...Condensates and light oils are generally characterized by high maturity, low concentration of sterane and terpane biomarkers and low content of non-hydrocarbon fraction. As a result, some commonly-used sterane, terpane and carbazole migration parameters in conventional oil reservoirs may have a certain limitation in condensate and light oil reservoirs for their poor signal-noise ratios in the gas chromatography-mass spectrometry （GC-MS）. Naphthalene, phenanthrene and their methylated substituents, however, are present in significant concentrations in condensates and light oils. Taking the Fushan depression （in the Beibuwan Basin, Northern South China Sea） as an example, this paper attempts for the first time to use polycyclic aromatic hydrocarbon （PAH）-related parameters to trace migration directions and filling pathways for condensate and light oil reservoirs. The result shows that TMNr （i.e. 1, 3, 7-TMN/（1, 3, 7-TMN ＋ 1, 2, 5-TMN）, TMN： trimethylnaphthalene））, MPI-1 （i.e. 1.5×（2-MP ＋ 3-MP）/（P ＋ 1-MP ＋ 9-MP）, P： phenanthrene MP： methyiphenanthrene）, MN/DMN （∑methylnaphthalene/∑dimethylnaphthalene, %） and MN/TMN （∑nethylnaphthalene/∑trimethylna- phthalene, %） can be used to trace the filling pathways of condensate and light oil reservoirs. These parameters, together with geological consideration and other bulk oil properties （e.g. the gas to oil ratio and density）, suggest that the condensates and light oils in the Huachang oil and gas field are mainly sourced from the Bailian sag that is located to the northeast of the Huachang uplift in the Fushan depression.展开更多
文摘反应分子动力学(Reaction Force Field Molecular Dynamics,ReaxFF MD)模拟通过在键级描述化学反应过程中键的断裂和形成,从微观尺度探索复杂的反应机理,弥补了实验研究的不足。该方法已广泛应用于油气地球化学领域,例如干酪根的生烃演化、原油的裂解和相态演化等。本文系统总结和评述了原油裂解反应动力学分子模拟的现状、进展以及未来的发展趋势。首先,对原油各组分的裂解动力学特征、裂解过程、产物分布、生成途径以及热解初始反应机理方面取得的成果进行了总结,并分析了该领域目前存在的挑战及未来的发展方向。尽管分子模拟是研究原油裂解机理的有力工具,但目前仍处于初步研究阶段。现有的研究多采用原油中的某单一组分作为代表,并侧重于考查温度对原油裂解的影响,而对各组分间的相互作用、压力、介质条件和储层环境的影响研究尚不充分。未来的研究应聚焦于构建复杂真实的原油模型,还原地质条件下的原油裂解过程,并将分子模拟、实验和地质研究相结合,为系统研究油气的裂解机理提供重要参考和有用指导。当前的分子模拟研究表明,原油各组分的裂解动力学、裂解产物和裂解过程与实验结果基本一致。与此同时,分子模拟能够追踪自由基、过渡态以及中间体结构,并获取成键特征、活化能、选择性等重要信息。因此,分子模拟可以准确刻画各类烃分子的初始反应路径,并解释裂解产物的差异性。
基金supported by the Natural Science Foundation of China (Grant No.40972089)the Foundation of the State Key Laboratory of Petroleum Resources and Prospecting (Grant No.PRPDX2008-01)
文摘The Markit Slope is an important area for the petroleum exploration in the Tarim Basin. Elucidation of the oil filling history of discovered oilfields has great significance for recognizing the accumulation processes of the whole region. Using molecular geochemistry, fluid inclusion techniques and basin modeling, we studied the oil filling process of the Bashituo Oilfield that is located in the west of the Markit Slope. The molecular migration indexes, such as the methyldibenzothiophene ratio （4-/1-MDBT）, trimethylnaphthalene ratio （TMNr） and pyrrolic nitrogen compounds content, decrease from west to east, indicating that the charging direction and migration pathways are from west to east. Lithological analysis and homogenization temperatures of saline fluid inclusions accompanied with oil fluid inclusions suggest that two charging periods occurred in the Devonian oil reservoir. Combining the burial history and heating history of well BT4, Basinmod 1D software modeling shows the two oil filling periods are from 290 Ma to 285 Ma and from l0 Ma to 4 Ma, respectively, and later oil filling dominates. This study may be helpful to understand the accumulation process and provide useful references for oil and gas exploration in the Markit Slope.
基金supported by the Natural Science Foundation of China(Grant No.40672093)CNPC Innovation Fund(07El001)the ESS-China Hydrocarbon Geosciences Collaboration Project under Natural Resources Canada's International Opportunities Program.
文摘The oleanane parameter, i.e., OP （oleananes/（oleananes＋C30hopanes）） in the two sedimentary columns of the Beibuwan Basin, South China Sea, can be used to delimit the top of oil generation window, with Ro （/%） of 0.53 in Well M1 and 0.55 in Wells H1/Hd1/Hd2, respectively. Comparing with vitrinite reflectance （Ro/%）, the OP features a dynamic range and can indicate the oil generation window more precisely. By using OP and other geochemical indices, the oil-source correlation is also conducted. It suggests that the oils in wells M1 and M2 are derived from the source rocks in situ. The mudstone in Huachang uplift is not the main source rocks for oils in this area, The OP is also a useful oil-source correlation parameter in some Tertiary lacustrine basins.
基金supported by the Natural Science Foundation of China(Grant No.40972089),CNPC Innovation Fund(Grant No.07E1001)the State Key Laboratory of the Petroleum Resources and Prospecting(Grant No.PRPDX2008-01)
文摘Condensates and light oils are generally characterized by high maturity, low concentration of sterane and terpane biomarkers and low content of non-hydrocarbon fraction. As a result, some commonly-used sterane, terpane and carbazole migration parameters in conventional oil reservoirs may have a certain limitation in condensate and light oil reservoirs for their poor signal-noise ratios in the gas chromatography-mass spectrometry （GC-MS）. Naphthalene, phenanthrene and their methylated substituents, however, are present in significant concentrations in condensates and light oils. Taking the Fushan depression （in the Beibuwan Basin, Northern South China Sea） as an example, this paper attempts for the first time to use polycyclic aromatic hydrocarbon （PAH）-related parameters to trace migration directions and filling pathways for condensate and light oil reservoirs. The result shows that TMNr （i.e. 1, 3, 7-TMN/（1, 3, 7-TMN ＋ 1, 2, 5-TMN）, TMN： trimethylnaphthalene））, MPI-1 （i.e. 1.5×（2-MP ＋ 3-MP）/（P ＋ 1-MP ＋ 9-MP）, P： phenanthrene MP： methyiphenanthrene）, MN/DMN （∑methylnaphthalene/∑dimethylnaphthalene, %） and MN/TMN （∑nethylnaphthalene/∑trimethylna- phthalene, %） can be used to trace the filling pathways of condensate and light oil reservoirs. These parameters, together with geological consideration and other bulk oil properties （e.g. the gas to oil ratio and density）, suggest that the condensates and light oils in the Huachang oil and gas field are mainly sourced from the Bailian sag that is located to the northeast of the Huachang uplift in the Fushan depression.
