Affiliation:
1. Department of Chemical Engineering, Indian Institute of Science, Bangalore 560012, India
2. Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
3. Shell India Markets Pvt. Ltd., Bangalore 562149, India
Abstract
Wettability of rock surfaces with respect to oil and water, which is characterized by the contact angle, is an important factor that determines the efficacy of enhanced oil recovery operations. Experimental determination of contact angles for oil–water–rock systems is expensive and time-consuming due to the extremely long times needed for the establishment of adsorption equilibrium at the liquid–solid interface. Hence, molecular simulations form an attractive tool for computing contact angles. In this work, we use the cleaving wall technique that was developed previously in our group [R. K. R. Addula and S. N. Punnathanam, J. Chem. Phys. 153, 154504 (2020)] to compute solid–liquid interfacial free energy, which is then combined with Young’s equation to compute the oil–water contact angle on silica surfaces. The silica surface is modeled with the INTERFACE force field that has been developed to accurately reproduce experimental data. We have considered three different surface chemistries of silica, namely, Q2, Q3, and Q4, in this study. Our calculations reveal that while the Q2 and Q3 surfaces are completely wetted by water, the Q4 surface is partially non-wetted by water. All the simulations needed for this calculation can be performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular package. This should facilitate wider adoption of the Young’s equation route to compute contact angles for systems comprised of complex molecules.
Funder
Department of Science and Technology, Ministry of Science and Technology, India
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference61 articles.
1. Statistical review of world energy 2021, https://www.bp.com/content/dam/bp/business-sites/en/global/corporate/pdfs/energy-economics/statistical-review/bp-stats-review-2021-full-report.pdf, 2021.
2. Chemical enhanced oil recovery and the role of chemical product design
Cited by
2 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献