Green River oil shale is an organic-inorganic macromolecular composite system. Identifying the interactions between nanoscale organic kerogen and the inorganic mineral matrix in oil shale is an important step towards the design of technologies for economic and efficient recovery of shale oil. Quartz (SiO₂), one of the tectosilicate minerals present in the Green River oil shale, is modeled to determine the interactions with the 3D kerogen model. The molecular dynamics simulation technique is used as the tool for modeling the interactions. Two models with different orientations of quartz mineral and kerogen are built to evaluate the role of mineral orientation on the molecular interactions. The models are simulated at room temperature and pressure (300 K and 1.013 bar). The kerogen-quartz interactions are evaluated with respect to eight kerogen fragments. We observe that different fragments within the 3D Kerogen molecules interact with the quartz depending upon the quartz orientation. In both cases, the unconstrained ammonium (NH₄) ions from the adjacent layer of kerogen migrate to the quartz cavities. All the non-interacting kerogen fragments move away from quartz. The nonbonded interactions between kerogen and quartz are generally electrostatic. The presence of quartz mineral also affects the inter-fragment and inter-layer interactions within the kerogen molecule.

绿河油页岩是一种有机-无机大分子复合体系。识别油页岩中的纳米级有机干酪根和无机矿物基质之间的相互作用，是设计经济有效地回收页岩油技术的重要一步。石英（SiO ₂）（格林河油页岩中存在的一种硅酸盐硅酸盐矿物）经过建模，以确定与3D干酪根模型的相互作用。分子动力学模拟技术被用作对相互作用进行建模的工具。建立了两个石英矿物和干酪根取向不同的模型，以评估矿物取向在分子相互作用中的作用。这些模型是在室温和压力（300 K和1.013 bar）下模拟的。相对于八个干酪根片段评估了干酪根-石英相互作用。我们观察到3D Kerogen分子中的不同片段与石英相互作用，具体取决于石英的方向。在这两种情况下，不受约束的铵盐（NH ₄）相邻的干酪根层中的离子迁移到石英腔中。所有非相互作用的干酪根碎片都远离石英。干酪根和石英之间的非键相互作用通常是静电的。石英矿物的存在也影响干酪根分子内的碎片间和层间相互作用。