Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation

Abstract

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.

Physical Insights about Viscosity Differences of Asphaltene Dissolved in Benzene and Xylene Isomers: Theoretical–Experimental Approaches

“…This calculation was carried out using eq . where N is the number of atoms of the asphaltene molecules, r i ( t ) describes the position of the atoms at each simulation time, and r i (0) is the initial position. In addition, this calculation allows us to estimate viscosity differences since high RMSD values indicate that asphaltene molecules are displaced more This greater displacement results in lower internal friction and, therefore, lower viscosity. ,, …”

“…In addition, this calculation allows us to estimate viscosity differences since high RMSD values indicate that asphaltene molecules are displaced more This greater displacement results in lower internal friction and, therefore, lower viscosity. 56,59,60 The third evaluation parameter corresponds to the calculation of the asphaltene−asphaltene and asphaltene− solvent interaction energies. These calculations were conducted by defining two groups of atoms: those within asphaltene molecules and those of solvent molecules.…”

Optimasi pH dan Konsentrasi Elektrolit dalam Elektrokoagulasi Limbah Surfaktan

“…Surfaktan merupakan senyawa organik yang banyak digunakan untuk keperluan rumah tangga dan industri, terutama sebagai deterjen dalam bahan pembersih (Riyanto, 2014). Selain itu surfaktan banyak digunakan sebagai agen flokulasi dan wetting (Mańko, 2017), perekat (Bondarchuk, 2017) dan pengemulsi (Cheng, 2020) dan dalam industri minyak dan gas (Pal, 2016;Massarweh, 2020). Hal ini dikarenakan surfaktan memiliki sifat yang unik dari struktur molekulnya yaitu mampu menurunkan tegangan antarmuka dan membentuk misel (Babajanzadeh, 2019) sehingga memungkinkan partikel-partikel yang menempel pada bahan-bahan yang dicuci terlepas dan mengapung terlarut dalam air.…”

Impact of Sodium Dodecyl Benzene Sulfonate Concentration on the Stability of the Crude Oil–Mineral Water Interfacial Film: A Molecular Dynamics Simulation Study

“…Subsequently, Baaden et al , reported the microscopic behavior of tributyl phosphate at the oil–water interface based on molecular dynamics simulation. In recent years, scholars such as Yuan − and Hu , have also continually reported many molecular dynamics simulation studies on the adsorption and aggregation of surfactants at the oil–water interface. However, most of the current studies have the limitation of single model components.…”