Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation
| Autor: | Shiling Yuan, Yaoshuang Cheng |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
asphaltene
Materials science Pharmaceutical Science 010402 general chemistry 01 natural sciences Micelle Article Analytical Chemistry lcsh:QD241-441 Surface-Active Agents Molecular dynamics chemistry.chemical_compound lcsh:Organic chemistry Pulmonary surfactant Phase (matter) 0103 physical sciences Drug Discovery Polycyclic Aromatic Hydrocarbons Physical and Theoretical Chemistry Potential of mean force Micelles Asphaltene 010304 chemical physics Benzenesulfonates Organic Chemistry emulsification SDSn molecular dynamics 0104 chemical sciences Petroleum Sulfonate chemistry Chemical engineering Chemistry (miscellaneous) Oil droplet Molecular Medicine heavy oil Emulsions |
| Zdroj: | Molecules Volume 25 Issue 13 Molecules, Vol 25, Iss 3008, p 3008 (2020) |
| ISSN: | 1420-3049 |
| DOI: | 10.3390/molecules25133008 |
| Popis: | Heavy oil in crude oil flooding is extremely difficult to extract due to its high viscosity and poor fluidity. In this paper, molecular dynamics simulation was used to study the emulsification behavior of sodium dodecyl sulfonate (SDSn) micelles on heavy oil droplets composed of asphaltenes (ASP) at the molecular level. Some analyzed techniques were used including root mean square displacement, hydrophile-hydrophobic area of an oil droplet, potential of mean force, and the number of hydrogen bonds between oil droplet and water phase. The simulated results showed that the asphaltene with carboxylate groups significantly enhances the hydration layer on the surface of oil droplets, and SDSn molecules can change the strength of the hydration layer around the surface of the oil droplets. The water bridge structure between both polar heads of the surfactant was commonly formed around the hydration layer of the emulsified oil droplet. During the emulsification of heavy oil, the ratio of hydrophilic hydrophobic surface area around an oil droplet is essential. Molecular dynamics method can be considered as a helpful tool for experimental techniques at the molecular level. |
| Databáze: | OpenAIRE |
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