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Molecular dynamics simulation of four typical surfactants in aqueous solution.

ABSTRACT: The thermodynamic values of the four surfactants, anionic surfactants, nonionic surfactants, zwitterion surfactants and gemini surfactants, were calculated by molecular dynamics simulation. The calculated results of thermodynamic parameters showed that the four surfactant can form micelles spontaneously. The mainly force for micellization process is entropy-driven, and as the temperature increases, the entropy-driven contribution is gradually reduced. There are linear enthalpy-entropy compensation phenomena for the four surfactants. Among the studied four surfactants, the gemini surfactant is the easiest to form micelles and has good stability, the zwitterion surfactant is the second, and the anionic surfactant is the least stable.

SUBMITTER: Shi P

PROVIDER: S-EPMC9059947 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature

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Molecular dynamics simulation of four typical surfactants in aqueous solution.

Shi Peng P Zhang Hui H Lin Lin L Song Chunhui C Chen Qingguo Q Li Zesheng Z

RSC advances 20190124 6

The thermodynamic values of the four surfactants, anionic surfactants, nonionic surfactants, zwitterion surfactants and gemini surfactants, were calculated by molecular dynamics simulation. The calculated results of thermodynamic parameters showed that the four surfactant can form micelles spontaneously. The mainly force for micellization process is entropy-driven, and as the temperature increases, the entropy-driven contribution is gradually reduced. There are linear enthalpy-entropy compensati ...[more]

PMID: 35518940

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Project description:Surfactants adsorption onto carbonate reservoirs would cause surfactants concentrations decrease in surfactant flooding, which would decrease surfactant efficiency in practical applications of enhanced oil recovery (EOR) processes. Different surfactants could be classified as cationic surfactants, anionic surfactants, non-ionic surfactants according to the main charge, or be classified as chemical surfactant and bio-surfactant according to the surfactant origin. However, the research on different type surfactants adsorption on carbonate reservoirs surface differences was few. Therefore, five representative surfactants (CTAB, SDS, TX-100, sophorolipid, rhamonilipid) adsorption effect onto carbonate reservoirs surface was studied. Owing to the fact that the salinity and temperature in underground carbonate reservoirs were high during the EOR process, it is vital to study the salinity effect and temperature effect on surfactant adsorption. In this study, different surfactants species, temperature and salinity adsorption onto carbonate reservoirs were studied. The adsorption isotherms were fitted by Langmuir, Freundlich, Temkin and Linear models, and the first three models fitting effect were good. The results showed that cationic surfactants adsorption quantity was higher than anionic surfactants, and the non-ionic surfactants adsorption quantity was the lowest. When the temperature increased, the surfactants adsorption would decrease, because the adsorption process was exothermic process, and increasing temperature would inhibit the adsorption. The higher salinity would increase surfactants adsorption because higher salinity could compress electric double layer. In order to decrease surfactants adsorption, SiO2 nanoparticles and TiO2 nanoparticles were added to surfactants solutions, and then surfactants could adsorb onto nanoparticles surface, then the steric hindrance between surfactant molecules would increase, which could decrease surfactants adsorption. Contact angle results indicated that surfactants adsorption made the carbonate reservoir wettability alteration. In the end, surfactants (with or without SiO2 nanoparticles) adsorption onto carbonate reservoirs mechanism were studied by molecular dynamics simulation. The simulation results indicated that the surfactants molecules could adsorb onto SiO2 nanoparticles surface, and then the surfactants adsorption quantity onto carbonate rocks would decrease, which was in accordance with the experiments results.

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Molecular dynamics simulation of four typical surfactants in aqueous solution.

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Molecular dynamics simulation of four typical surfactants in aqueous solution.

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