NSF/CONACyT: Molecular Modeling of Phase Equilibria in Porous Media: Application to Enhanced Oil Recovery

McCabe， Clare mccolorado矿业学院的“多孔介质相平衡的分子建模：提高采收率的应用”在这个项目中，石油行业的技术需求将通过提供工具来解决，这些工具可以更好地理解在提高采收率（EOR）过程中发生的热力学过程。具体来说，将开发一个基于分子的框架，用于研究与EOR相关的系统在散装和多孔介质中的相行为。为了实现这一目标，在对实验数据的依赖最小的情况下，与提高采收率相关的系统将被纳入复杂的SAFT（统计关联流体理论）方法中。特别是分子极性（例如在石油提取中的重要流体氮和二氧化碳中所见的极性）和单体非均质性（需要准确地模拟芳香族化合物）将被纳入分子模型。这些相互作用对于准确模拟表面活性剂分子对油+水相行为的影响也具有重要意义。此外，在SAFT方法中，将发展一种基于分子的理论来研究多孔介质中流体的相行为。通过计算约束流体和体积流体之间的热力学平衡，可以研究吸附现象，两者都是由SAFT描述的。这代表了一个重大的建模挑战，尽管如果成功，将使我们能够在同等的基础上处理散装和受限流体的相行为。该提案的更广泛影响是：(1)研究生和本科生（包括妇女和少数民族）的教育以及与墨西哥的国际合作；(2)能源在提高石油采收率方面的应用。

McCabe, Clare MColorado School of Mines"Molecular Modeling of Phase Equilibria in Porous Media: Application to Enhanced Oil Recovery"In this project the technology needs of the oil industry will be addressed by providing tools that can be used to better understand the thermodynamic processes taking place during enhanced oil recovery (EOR). Specifically a molecular based framework will be developed with which to study the phase behavior, both in bulk and porous media, of systems relevant to EOR. In order to achieve this goal, theoretical developments to accurately study, with the minimum of reliance on experimental data, systems relevant to EOR will be incorporated into a sophisticated SAFT (statistical associating fluid theory) approach. In particular molecular polarity (such as that seen in nitrogen and carbon dioxide which are important fluids in oil extraction) and monomer heterogeneity (needed to accurately model aromatic compounds) will be incorporated into the molecular model. These interactions are also of fundamental importance in accurately modeling the effects of surfactant molecules on oil plus water phase behavior. Additionally, within the SAFT approach a molecular based theory for studying the phase behavior of fluids in porous media will be developed. By computing the thermodynamic equilibria between the confined fluid and bulk fluid, both described by SAFT, adsorption phenomena can be studied. This represents a significant modeling challenge, though if successful would allow us to treat phase behavior in bulk and confined fluids on an equal footing.The broader impacts of the proposal are (1) education of graduate and undergraduate students (including women and minorities) and the international cooperation with Mexico, and (2) energy applications in enhanced oil recovery.