Mechanism of Alkaline Surfactant Polymer in Oil-Water Interface: Physicochemical of Fluid Rheology, Interfacial Tension and Molecular Dynamics Simulation

2021 ◽  
pp. 147-155
Author(s):  
Mohd Sofi Numin ◽  
Khairulazhar Jumbri ◽  
Anita Ramli ◽  
Noorazlenawati Borhan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Tension ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Oil Water ◽  
Fluid Rheology ◽  
Alkaline Surfactant Polymer

scholarly journals Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces

Molecules ◽  
2019 ◽  
Vol 24 (10) ◽  
pp. 1905 ◽  
Author(s):  
Chengbin Zhang ◽  
Hanhui Dai ◽  
Pengfei Lu ◽  
Liangyu Wu ◽  
Bo Zhou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interface Roughness ◽  
Dynamics Simulation ◽  
Water Phase ◽  
Water Molecules ◽  
Water Interface ◽  
Oil Water ◽  
And Diffusion ◽  
Diffusion Behaviors

The distribution and diffusion behaviors of microscopic particles at fluorobenzene–water and pentanol–water interfaces are investigated using molecular dynamics simulation. The influences of Na+/Cl− ions and the steric effects of organic molecules are examined. The concentration distributions of different species, the orientations of oil molecules at the interface, and oil–water interface morphology as well as the diffusion behaviors of water molecules are explored and analyzed. The results indicate that a few fluorobenzene molecules move into the water phase influenced by Na+/Cl− ions, while the pentanol molecules at the interface prefer orientating their hydrophilic groups toward the water phase due to their large size. The water molecules more easily burst into the pentanol phase with larger molecular spaces. As the concentration of ions in the water phase increases, more water molecules enter into the pentanol molecules, leading to larger interface roughness and interface thickness. In addition, a lower diffusion coefficient for water molecules at the fluorobenzene–water interface are observed when introducing Na+/Cl− ions in the water phase, while for the pentanol–water system, the mobility of interfacial water molecules are enhanced with less ions and inhibited with more ions.

Molecular dynamics simulation of four typical surfactants at oil/water interface

2017 ◽  
Vol 39 (9) ◽  
pp. 1258-1265 ◽  
Author(s):  
Peng Shi ◽  
Hui Zhang ◽  
Lin Lin ◽  
Chunhui Song ◽  
Qingguo Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Oil Water

scholarly journals IN SILICO POTENTIAL ANALYSIS OF X6D MODEL OF PEPTIDE SURFACTANT FOR ENHANCED OIL RECOVERY

2018 ◽  
Vol 39 (2) ◽  
pp. 101-106
Author(s):  
Cut Nanda Sari ◽  
Usman Usman ◽  
Rukman Hertadi ◽  
Tegar Nurwahyu Wijaya ◽  
Leni Herlina ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Tension ◽  
Molecular Dynamics Simulations ◽  
Enhanced Oil Recovery ◽  
Oil Recovery ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Water Interface ◽  
Oil Water ◽  
Dynamics Simulations

Peptides and their derivatives can be applied in enhanced oil recovery (EOR) due to their ability to form an emulsion with hydrophobic molecules. However, peptide research for EOR application, either theoretical or computational studies, is still limited. The purpose of this research is to analyse the potency of the X6D model of surfactant peptide for EOR by molecular dynamics simulations in oil-water interface. Molecular dynamics simulation using GROMACS Software with Martini force field can assess a peptides ability for self-assembly and emulsification on a microscopic scale. Molecular dynamics simulations combined with coarse grained models will give information about the dynamics of peptide molecules in oil-water interface and the calculation of interfacial tension value. Four designs of X6D model: F6D, L6D, V6D, and I6D are simulated on the oil-water interface. The value of interfacial tension from simulation show the trend of F6D L6D I6D V6D. The results indicate that V6D has the greatest reduction in interfacial tension and has the stability until 90C with the salinity of at least 1M NaCl.

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