Sanchouli Neda, Babaei Saeed, Kanduč Matej, Molaei Fatemeh, Ostadhassan Mehdi
Department of Petroleum Engineering, Shahid Bahonar University of Kerman, Kerman 7616914111, Iran.
Civil Engineering Faculty, K. N. Toosi University of Technology, Tehran 1969764499, Iran.
Langmuir. 2024 Mar 19;40(11):5715-5724. doi: 10.1021/acs.langmuir.3c03367. Epub 2024 Mar 7.
In this study, the wettability of a kerogen surface, a key component of shale reservoirs, is investigated by using molecular dynamics simulations. Specifically, we examined the impact of droplet size and morphology as well as surface roughness on the water contact angles. The findings highlighted that the contact angle dependency on the droplet size intensifies with increased rigidity of the surface. Conversely, as the surface becomes more flexible and rougher, it gains hydrophilicity. The higher hydrophilicity stems from the ability of water molecules to penetrate the kerogen corrugations and form more hydrogen bonds with heteroatoms, particularly oxygen. Notably, the contact angle of kerogen hovers between 65 and 75°, thereby crossing the transition from an underoil hydrophilic to an underoil hydrophobic state. Consequently, minor alterations in the kerogen nanostructure can dramatically alter the wetting preference between water and oil. This insight is of paramount significance for refining strategies in managing fluid interactions in shale reservoirs such as geological carbon storage or oil extraction.
在本研究中，通过分子动力学模拟研究了页岩油藏关键组分干酪根表面的润湿性。具体而言，我们考察了液滴尺寸和形态以及表面粗糙度对水接触角的影响。研究结果表明，随着表面刚性增加，接触角对液滴尺寸的依赖性增强。相反，当表面变得更灵活且更粗糙时，其亲水性增加。更高的亲水性源于水分子穿透干酪根波纹并与杂原子（特别是氧）形成更多氢键的能力。值得注意的是，干酪根的接触角在65°至75°之间波动，从而跨越了从油下亲水到油下疏水状态的转变。因此，干酪根纳米结构的微小变化会极大地改变水与油之间的润湿偏好。这一见解对于优化页岩油藏中流体相互作用管理策略（如地质碳封存或石油开采）至关重要。
