有机质及其相关孔隙吸附行为的研究对于揭示页岩油赋存状态与机理有重要意义。不同于以往采用石墨烯模型代替有机质的方法,研究采用真实的干酪根分子模型(Ⅱ-C型),基于GAFF(general Amber force field)力场模拟了有机孔内页岩油多组分...有机质及其相关孔隙吸附行为的研究对于揭示页岩油赋存状态与机理有重要意义。不同于以往采用石墨烯模型代替有机质的方法,研究采用真实的干酪根分子模型(Ⅱ-C型),基于GAFF(general Amber force field)力场模拟了有机孔内页岩油多组分体系下的吸附行为。结果表明:(1)与石墨烯仅能模拟壁面吸附不同,干酪根对页岩油具有吸附和吸收双重作用:壁面上存在页岩油竞争吸附,以极性和重质组分吸附为主,而骨架中则存在页岩油组分吸收现象,小分子迁移距离较远。页岩油在干酪根壁面上的吸附和在骨架中的迁移受控于页岩油与干酪根相互作用能的强弱及分子大小,重质组分表现出“强吸附-弱吸收”、轻质组分呈“弱吸附-强吸收”的特征。(2)页岩油组分的吸收使得干酪根骨架和孔隙发生变化,表现出新孔隙的形成、原有孔隙的扩大和部分塌陷。干酪根的塑性对吸收页岩油进而膨胀起重要作用,干酪根塑性较强时(干酪根成熟度低),页岩油更容易被吸收从而引发明显的干酪根骨架膨胀,反之,干酪根膨胀较弱。(3)温度增加会促进干酪根骨架吸收芳香烃分子萘和非极性分子甲酸、乙醇以及噻吩,降低干酪根壁面的吸附作用,同时有利于饱和烃类分子的脱附。压力对页岩油在干酪根中的吸附和吸收影响不明显。研究利用真实的干酪根分子模型,首次创新性地模拟了干酪根吸附和吸收页岩油组分的现象,对于客观揭示页岩油在干酪根中赋存状态及赋存机理具有重要帮助。展开更多
Organic-inorganic interaction exists universally and is important in the process of mineral resources formation.It is the essential reason why organic oil,gas,coal and inorganic uranium coexist,accumulate,and minerali...Organic-inorganic interaction exists universally and is important in the process of mineral resources formation.It is the essential reason why organic oil,gas,coal and inorganic uranium coexist,accumulate,and mineralize in the same sedimentary basins.Hydrocarbon-generating simulation experiment was conducted using low-mature hydrocarbon source rock containing kerogen type III with uranium(UO2CO3 solution)added to study the effects of uranium on the hydrocarbon generation of hydrocarbon source rocks.Experiment results show that uranium can enhance the yield of gas hydrocarbon,promote the total gas output,and increase the total hydrocarbon production(mass or volume).Uranium may lower the hydrocarbon generation threshold temperature and lead to the generation of liquid hydrocarbon in the relative low temperature of hydrocarbon source rock.Uranium can enhance the yield of saturated hydrocarbon,promote the low molecular weight hydrocarbons generating,and in turn increase the content of CH4 and the content of dry gas of the generated hydrocarbons.Uranium is one of the potential inorganic accelerating factors of the immature hydrocarbons.展开更多
文摘有机质及其相关孔隙吸附行为的研究对于揭示页岩油赋存状态与机理有重要意义。不同于以往采用石墨烯模型代替有机质的方法,研究采用真实的干酪根分子模型(Ⅱ-C型),基于GAFF(general Amber force field)力场模拟了有机孔内页岩油多组分体系下的吸附行为。结果表明:(1)与石墨烯仅能模拟壁面吸附不同,干酪根对页岩油具有吸附和吸收双重作用:壁面上存在页岩油竞争吸附,以极性和重质组分吸附为主,而骨架中则存在页岩油组分吸收现象,小分子迁移距离较远。页岩油在干酪根壁面上的吸附和在骨架中的迁移受控于页岩油与干酪根相互作用能的强弱及分子大小,重质组分表现出“强吸附-弱吸收”、轻质组分呈“弱吸附-强吸收”的特征。(2)页岩油组分的吸收使得干酪根骨架和孔隙发生变化,表现出新孔隙的形成、原有孔隙的扩大和部分塌陷。干酪根的塑性对吸收页岩油进而膨胀起重要作用,干酪根塑性较强时(干酪根成熟度低),页岩油更容易被吸收从而引发明显的干酪根骨架膨胀,反之,干酪根膨胀较弱。(3)温度增加会促进干酪根骨架吸收芳香烃分子萘和非极性分子甲酸、乙醇以及噻吩,降低干酪根壁面的吸附作用,同时有利于饱和烃类分子的脱附。压力对页岩油在干酪根中的吸附和吸收影响不明显。研究利用真实的干酪根分子模型,首次创新性地模拟了干酪根吸附和吸收页岩油组分的现象,对于客观揭示页岩油在干酪根中赋存状态及赋存机理具有重要帮助。
基金supported by National Natural Science Foundation of China(Grant Nos.41202083,90814005)MOST Special Fund from the State Key Laboratory of Continental Dynamics,Northwest University(Grant No.BJ081334)+1 种基金National Science and Technology Major Project(Grant No.2008ZX05023-001-002)the National Important Basic Research Program of China(Grant No.2003CB214607)
文摘Organic-inorganic interaction exists universally and is important in the process of mineral resources formation.It is the essential reason why organic oil,gas,coal and inorganic uranium coexist,accumulate,and mineralize in the same sedimentary basins.Hydrocarbon-generating simulation experiment was conducted using low-mature hydrocarbon source rock containing kerogen type III with uranium(UO2CO3 solution)added to study the effects of uranium on the hydrocarbon generation of hydrocarbon source rocks.Experiment results show that uranium can enhance the yield of gas hydrocarbon,promote the total gas output,and increase the total hydrocarbon production(mass or volume).Uranium may lower the hydrocarbon generation threshold temperature and lead to the generation of liquid hydrocarbon in the relative low temperature of hydrocarbon source rock.Uranium can enhance the yield of saturated hydrocarbon,promote the low molecular weight hydrocarbons generating,and in turn increase the content of CH4 and the content of dry gas of the generated hydrocarbons.Uranium is one of the potential inorganic accelerating factors of the immature hydrocarbons.
