In-situ recovery of bitumen involves high-temperature conditions yielded by a steam injection process, making it costly to produce, along with an extensive environmental footprint. From solvents to surfactants, additives come into play to tackle these issues efficiently. These additives can reduce a required amount of steam and increase bitumen recovery. Formulating surfactants for bitumen recovery under thermal process conditions requires solid knowledge about mechanisms and parameters incorporated into bitumen recovery. Molecular Dynamics (MD) simulation is carried out in this work to address unclear mechanisms that contribute to the bitumen recovery under a steam-anionic surfactant co-injection process. According to equilibrium MD simulation outputs, having sulfur on resin molecules can negatively affect an oil detachment process from a quartz surface due to changes in intermolecular interactions between different pairs of molecules inside a system, such as asphaltene-resin, asphaltene-asphaltene, and asphaltene-surfactant pairs. Under a flow condition, the composition of a resin fraction can change the threshold of a pumping force to detach oil from a quartz surface. During non-equilibrium MD simulation, increasing the pumping force strength from 10⁻⁵ to 10⁻⁴ Kcal/(mol.Ȧ) can improve the oil detachment process from the reservoir rock when the resin fraction contains sulfur. However, in the case of resin without sulfur, increasing the pumping force had a minor reduction in the oil detachment process. The outcomes of this paper will lay a solid foundation regarding mechanisms contributing to in-situ bitumen recovery, especially with chemical additives. Furthermore, they will provide a useful guidance for formulating chemicals applicable in the steam-chemical co-injection.

沥青的原位回收涉及蒸汽喷射过程产生的高温条件，因此生产成本高，并且对环境造成广泛影响。从溶剂到表面活性剂，添加剂可以有效解决这些问题。这些添加剂可以减少所需的蒸汽量并提高沥青回收率。在热加工条件下配制用于沥青回收的表面活性剂需要对纳入沥青回收的机制和参数有扎实的了解。在这项工作中进行了分子动力学 (MD) 模拟，以解决在蒸汽-阴离子表面活性剂共注工艺下有助于沥青回收的不清楚的机制。根据平衡 MD 模拟输出，由于系统内不同分子对（例如沥青质-树脂、沥青质-沥青质和沥青质-表面活性剂对）之间的分子间相互作用发生变化，树脂分子上含有硫会对从石英表面分离油的过程产生负面影响。在流动条件下，树脂馏分的组成可以改变抽吸力的阈值以从石英表面分离油。在非平衡 MD 模拟期间，将泵送力强度从 10 增加^-5到 10 ^-4 Kcal/(mol.) 当树脂馏分含硫时，可以改善油从储层岩石中的分离过程。然而，在不含硫的树脂的情况下，增加泵送力会略微降低油分离过程。本文的结果将为有助于原位沥青回收的机制奠定坚实的基础，尤其是使用化学添加剂。此外，它们将为配制适用于蒸汽化学共注入的化学品提供有用的指导。