Ionic Surfactants at Air/Water and Oil/Water Interfaces: A Comparison Based on Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Paulina Müller ◽  
Douwe Jan Bonthuis ◽  
Reinhard Miller ◽  
Emanuel Schneck
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ionic Surfactants ◽  
Oil Water ◽  
Dynamics Simulations

scholarly journals Self-assembly and adsorption of cetyltrimethylammonium bromide and didodecyldimethylammonium bromide surfactants at the mica–water interface

Soft Matter ◽  
2019 ◽  
Vol 15 (41) ◽  
pp. 8402-8411 ◽  
Author(s):  
Georgia Tsagkaropoulou ◽  
Finian J. Allen ◽  
Stuart M. Clarke ◽  
Philip J. Camp
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Cetyltrimethylammonium Bromide ◽  
Ionic Surfactants ◽  
Water Interface ◽  
Didodecyldimethylammonium Bromide ◽  
Dynamics Simulations ◽  
Shed Light

Molecular-dynamics simulations are used to explore bilayers formed by simple ionic surfactants at the mica–water interface, and to shed light on experimental observations.

Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow

Particuology ◽  
2019 ◽  
Vol 44 ◽  
pp. 36-43 ◽  
Author(s):  
Ying Ren ◽  
Qiang Zhang ◽  
Ning Yang ◽  
Ji Xu ◽  
Jialin Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Shear Flow ◽  
Molecular Dynamics Simulations ◽  
Surfactant Adsorption ◽  
Water Interface ◽  
Oil Water ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of Surfactant Functionalized Nanoparticles in the Vicinity of an Oil/Water Interface

2010 ◽  
Vol 114 (28) ◽  
pp. 12151-12157 ◽  
Author(s):  
R. J. K. Udayana Ranatunga ◽  
Robert J. B. Kalescky ◽  
Chi-cheng Chiu ◽  
Steven O. Nielsen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Functionalized Nanoparticles ◽  
Oil Water ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Asphaltenes at the Oil–Water Interface: From Nanoaggregation to Thin-Film Formation

2013 ◽  
Vol 27 (4) ◽  
pp. 1838-1845 ◽  
Author(s):  
Yohei Mikami ◽  
Yunfeng Liang ◽  
Toshifumi Matsuoka ◽  
Edo S. Boek
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Film Formation ◽  
Water Interface ◽  
Oil Water ◽  
Thin Film Formation ◽  
Dynamics Simulations

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.

scholarly journals Sub-diffusion and population dynamics of water confined in soft environments

Nanoscale ◽  
2016 ◽  
Vol 8 (6) ◽  
pp. 3314-3325 ◽  
Author(s):  
Samuel Hanot ◽  
Sandrine Lyonnard ◽  
Stefano Mossa
Keyword(s):  
Molecular Dynamics ◽  
Population Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ionic Surfactants ◽  
Water Molecules ◽  
Matrix Interface ◽  
Diffusive Behavior ◽  
Water Matrix ◽  
Depth Analysis ◽  
Dynamics Simulations

By molecular dynamics simulations, we show that dynamics of water confined in ionic surfactants soft confining matrices is sub-diffusive. Our in-depth analysis reveals that this sub-diffusive behavior originates at the water–matrix interface, where water molecules can be trapped for extended periods of time.

scholarly journals Molecular dynamics simulations of model oil/water/surfactant systems

1994 ◽  
Vol 91 ◽  
pp. 155-167 ◽  
Author(s):  
K. Esselink ◽  
P.A.J. Hilbers ◽  
N.M. van Os ◽  
B. Smit ◽  
S. Karaborni
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Oil Water ◽  
Surfactant Systems ◽  
Model Oil ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Nanoparticles and Surfactants at Oil/Water Interfaces

2011 ◽  
pp. 295-314
Author(s):  
R. J. K. Udayana Ranatunga ◽  
Chuong T. Nguyen ◽  
Chi-cheng Chiu ◽  
Wataru Shinoda ◽  
Steven O. Nielsen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Oil Water ◽  
Dynamics Simulations

Unveiling the Phase Behavior of CiEj non-ionic surfactants in water through Coarse-Grain Molecular Dynamics Simulations

Soft Matter ◽  
2021 ◽  
Author(s):  
Emanuel A. Crespo ◽  
Lourdes F. Vega ◽  
German Perez-Sanchez ◽  
Joao A. P. Coutinho
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Phase Behavior ◽  
Coarse Grain ◽  
Ionic Surfactants ◽  
Rich Phase ◽  
Self Assembling ◽  
Alkyl Ethers ◽  
Dynamics Simulations

Poly(oxyethylene) alkyl ethers, usually denoted by CiEj surfactants, exhibit a rich phase behavior in water, self-assembling to form a variety of 3-D structures with a controllable morphology that find multiple...

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