PMID- 34382804
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20210826
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 125
IP  - 33
DP  - 2021 Aug 26
TI  - Ethanol Blending to Improve Reverse Micelle Dispersity in Supercritical CO(2): A 
      Molecular Dynamics Study.
PG  - 9621-9628
LID - 10.1021/acs.jpcb.1c04869 [doi]
AB  - Despite a great promise in the enhanced oil recovery in tight formations, CO(2) 
      flooding with surfactants is hindered due to the low surfactant solubility in 
      supercritical CO(2) (scCO(2)). Alcohol blending can increase the sodium 
      bis(2-ethylhexyl) sulfosuccinate (AOT) solubility in scCO(2). While this finding 
      offers a promising solution to CO(2) flooding in tight oil reservoirs, to the 
      best of our knowledge, their working mechanism still remains elusive. Herein, we 
      report a molecular dynamics simulation study to explore the working mechanism of 
      alcohols in reverse micelle (RM) dispersity ("solubility") increment. The 
      spontaneous aggregation process in two systems (System A consisting of AOT and 
      scCO(2); System B consisting of AOT, scCO(2), and 10 wt % ethanol) are conducted 
      under a typical tight oil reservoir condition (333 K and 200 bar). After 600 ns 
      runs, the AOT molecules aggregate together and form rod-like RMs in System A, 
      while form several small sphere-like RMs in System B. We observe that the 
      aggregation process in System A occurs when two clusters approach each other 
      end-to-end. More CO(2) molecules are around the Na(+) ion at the end of the 
      clusters, which can be readily replaced by AOT molecules. On the other hand, the 
      ethanol molecules can better solvate and surround Na(+) ions, preventing the 
      further aggregation of AOT clusters in System B. The potential of mean force 
      calculations also reveal that while two small clusters formed by four AOT 
      molecules attract each other in System A, they repel each other in System B. Our 
      work should provide important insights into the design of scCO(2)-soluble 
      surfactant formulas.
FAU - Nan, Yiling
AU  - Nan Y
AUID- ORCID: 0000-0001-8654-6423
AD  - School of Mining and Petroleum Engineering, Department of Civil and Environmental 
      Engineering, University of Alberta, Edmonton, Alberta T6G 1H9, Canada.
FAU - Li, Wenhui
AU  - Li W
AUID- ORCID: 0000-0001-5080-1111
AD  - School of Mining and Petroleum Engineering, Department of Civil and Environmental 
      Engineering, University of Alberta, Edmonton, Alberta T6G 1H9, Canada.
FAU - Zhang, Mingshan
AU  - Zhang M
AD  - School of Mining and Petroleum Engineering, Department of Civil and Environmental 
      Engineering, University of Alberta, Edmonton, Alberta T6G 1H9, Canada.
FAU - Jin, Zhehui
AU  - Jin Z
AUID- ORCID: 0000-0001-8305-5637
AD  - School of Mining and Petroleum Engineering, Department of Civil and Environmental 
      Engineering, University of Alberta, Edmonton, Alberta T6G 1H9, Canada.
LA  - eng
PT  - Journal Article
DEP - 20210812
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
SB  - IM
EDAT- 2021/08/13 06:00
MHDA- 2021/08/13 06:01
CRDT- 2021/08/12 12:14
PHST- 2021/08/13 06:00 [pubmed]
PHST- 2021/08/13 06:01 [medline]
PHST- 2021/08/12 12:14 [entrez]
AID - 10.1021/acs.jpcb.1c04869 [doi]
PST - ppublish
SO  - J Phys Chem B. 2021 Aug 26;125(33):9621-9628. doi: 10.1021/acs.jpcb.1c04869. Epub 
      2021 Aug 12.