A Dissipative Particle Dynamics Study on the Formation of the Water-In-Petroleum Emulsion: The Contribution of the Oil
High internal phase emulsions (HIPEs), in which the dispersed water phase exceeds 70%, play a critical role in enhancing oil recovery through in situ permeability modification. However, their stability remains a major challenge due to frequent phase inversion and coalescence. In this study, the form...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/15/10/5422 |
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| Summary: | High internal phase emulsions (HIPEs), in which the dispersed water phase exceeds 70%, play a critical role in enhancing oil recovery through in situ permeability modification. However, their stability remains a major challenge due to frequent phase inversion and coalescence. In this study, the formation and stabilization mechanisms of water-in-oil HIPEs were investigated using a multiscale modeling approach that combines dissipative particle dynamics (DPD), molecular dynamics (MD), and density functional theory (DFT). Fourteen oil types and six polyaromatic emulsifiers with varying side-chain configurations and polar functional groups were modeled. Emulsifier performance was evaluated across 42 DPD-simulated systems with 70% and 80% water content. The results showed that emulsifiers with moderate dipole moments (~6 Debye) and spatially distributed heteroatoms achieved the most stable emulsion structures, forming continuous interfacial films or micelle-bridged networks. In contrast, emulsifiers with weak polarity (<1 Debye) or excessive stacking tendencies failed to prevent phase separation. The HOMO–LUMO energy gap and cohesive energy density (CED) were found to be poor predictors of emulsification performance. Four distinct stabilization mechanisms were identified, including interfacial film co-construction with oils and steric stabilization via side-chain architecture. The findings demonstrate that dipole moment is a reliable molecular descriptor for emulsifier design. This study provides a theoretical foundation for the rational development of high-performance emulsifiers in petroleum-based HIPE systems and highlights the potential of multiscale simulations in guiding formulation strategies. |
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| ISSN: | 2076-3417 |