论文标题
温度对储层温度下油滴与水润湿的页岩动质的相互作用
Temperature Effect on Interactions of Oil Droplet with Water-wetted Shale Kerogen at Reservoir Temperatures
论文作者
论文摘要
必须了解石油与动蛋白之间的界面相互作用的热力学对于在紧密的储层中恢复碳氢化合物必须是必须的,尤其是在非常规的页岩中,该页岩保留了动型纳米孔中的大量碳氢化合物。使用分子动力学模拟研究了轻油与水中II型动基因相互作用的温度影响。分别用30个辛烷值分子和30个辛甲醇分子的簇对非极性和极光油滴进行建模。用来自II型动力学的分子片段对其基因进行模型。在恒定体积和温度下进行自由能计算,在温度下,在300--500 K(27---227°C,80--440°F)的温度下进行采样,与常见页岩戏剧的储层条件相当。结果表明,油滴解吸的自由能随温度线性缩放。对于油滴,无法从单个油分子的脱附自由能来定量缩放。此外,解吸的自由能表现出很强的温度依赖性,表明对自由能的熵贡献显着。油滴的接触角是通过与动干表面接触的油簇的形态来估计的,在自由能曲线中最低的自由能点鉴定。接触角的余弦与解吸的自由能有线性相关。这项研究提供了热力学基础和分子细节,详细介绍了温度如何影响机动体的油相互作用,从而为改善非常规石油回收的策略提供了宝贵的见解。
Understanding the thermodynamics of the interfacial interactions between oil and kerogen is imperative for recovering hydrocarbon in tight reservoirs, especially in unconventional shale that retains abundant hydrocarbon in kerogen nanopores. The temperature effect on the interactions of light oil with a type II kerogen in water was investigated using molecular dynamics simulation. Non-polar and polar light oil droplets were modeled with clusters of 30 octane molecules and 30 octanethiol molecules, respectively. Kerogen was modeled with a molecular fragment from a type II kerogen. The free energy calculations were performed at constant volume and temperature with umbrella sampling at temperatures in the range of 300--500 K (27--227 °C, 80--440 °F), comparable to the reservoir conditions of common shale plays. The result shows that the free energy of desorption of an oil droplet scales linearly with temperature. For oil droplets, the desorption free energy cannot be quantitatively scaled up from that of a single oil molecule. Additionally, the free energy of desorption exhibited a strong temperature dependence, suggesting a significant entropic contribution to the free energy. The contact angle of oil droplets was estimated by the morphologies of the oil cluster in contact with the kerogen surface, identified at the lowest free energy point in the free energy profile. The cosine of the contact angle is linearly correlated with the free energy of the desorption. This study provides a thermodynamic basis and molecular details on how temperature affects the oil interactions with kerogen, providing a valuable insight to strategy for improving unconventional oil recovery.