A systematic and critical review of application of molecular dynamics simulation in low salinity water injection

Mehdi Ghasemi, Ali Shafiei, Jalal Foroozesh

Research output: Contribution to journalArticlepeer-review

95 Downloads (Pure)


Low Salinity Water Injection (LSWI) has been a well-researched EOR method, with several experimental and theoretical scientific papers reported in the literature over the past few decades. Despite this, there is still an ongoing debate on dominant mechanisms behind this complex EOR process, and some issues remain elusive. Part of the complexity arises from the scale of investigation, which spans from sub-pore scale (atomic and electronic scale) to pore scale, core scale, and reservoir scale. Molecular Dynamics (MD) simulation has been used as a research tool in the past decade to investigate the nano-scale interactions among reservoir rock (e.g., calcite, silica), crude oil, and brine systems in presence of some impurities (e.g., clay minerals) and additives (e.g., nanoparticles). In this paper, fundamental concepts of MD simulation and common analyses driven by MD are briefly reviewed. Then, an overview of molecular models of the most common minerals encountered in petroleum reservoirs: quartz, calcite, and clay, with their most common types of potential function, is provided. Next, a critical review and in depth analysis of application of MD simulations in LSWI process in both sandstone and carbonate reservoirs in terms of sub-pore scale mechanisms, namely electrical double layer (EDL) expansion, multi-ion exchange (MIE), and cation hydration, is presented to scrutinize role of salinity, ionic composition, and rock surface chemistry from an atomic level. Some inconsistencies observed in the literature are also highlighted and the reasons behind them are explained. Finally, a future research guide is provided after critically discussing the challenges and potential of the MD in LSWI to shed more light on governing mechanisms behind LSWI by enhancing the reliability of MD outcomes in future researches. Such insights can be used for design of new MD researches with complementary experimental studies at core scale to capture the main mechanisms behind LSWI.
Original languageEnglish
Article number102594
Number of pages31
JournalAdvances in Colloid and Interface Science
Early online date24 Dec 2021
Publication statusPublished - 1 Feb 2022


  • low salinity water injection
  • enhanced oil recovery
  • wettability alteration
  • sub-pore scale mechanisms
  • molecular dynamics (MD) simulation


Dive into the research topics of 'A systematic and critical review of application of molecular dynamics simulation in low salinity water injection'. Together they form a unique fingerprint.

Cite this