Coarse-Grained Molecular Simulations to Investigate Asphaltenes at the Oil–Water Interface

2015 ◽  
Vol 29 (3) ◽  
pp. 1597-1609 ◽  
Author(s):  
Yosadara Ruiz-Morales ◽  
Oliver C. Mullins
Keyword(s):  
Molecular Simulations ◽  
Coarse Grained ◽  
Water Interface ◽  
Oil Water

scholarly journals Proteins at air–water and oil–water interfaces in an all-atom model

2017 ◽  
Vol 19 (36) ◽  
pp. 25197-25206 ◽  
Author(s):  
Yani Zhao ◽  
Marek Cieplak
Keyword(s):  
Coarse Grained ◽  
Water Interface ◽  
Atom Model ◽  
Oil Water ◽  
P Proteins

Proteins with different hydrophobicities are studied at the air–water and oil–water interfaces. The all-atom simulating results are consistent with the coarse-grained interfacial model. Proteins are found to be coupled stronger but diffused slower at the oil–water interface than the air–water one.

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.

Structural properties of polymer-brush-grafted gold nanoparticles at the oil–water interface: insights from coarse-grained simulations

Soft Matter ◽  
2016 ◽  
Vol 12 (14) ◽  
pp. 3352-3359 ◽  
Author(s):  
Xuebo Quan ◽  
ChunWang Peng ◽  
Jiaqi Dong ◽  
Jian Zhou
Keyword(s):  
Gold Nanoparticles ◽  
Structural Properties ◽  
Phase Transfer ◽  
Polymer Brush ◽  
Coarse Grained ◽  
Water Interface ◽  
Oil Water ◽  
Coarse Grained Simulations

Phase transfer of polymer brush-grafted gold nanoparticles across the oil–water interface.

Porous materials from cellulose nanocrystal and mxene surfactants at the oil/water interface

2020 ◽  
Author(s):  
Bingqing qian ◽  
Haiqiao Wang ◽  
Dong Wang ◽  
Hao-Bin Zhang ◽  
Jessica Wu ◽  
...  
Keyword(s):  
Porous Materials ◽  
Cellulose Nanocrystal ◽  
Water Interface ◽  
Oil Water

Polarizability and nonpolarizability of oil-water interfaces with relevance to a.c. impendance measurements

1991 ◽  
Vol 56 (1) ◽  
pp. 112-129 ◽  
Author(s):  
Takashi Kakiuchi ◽  
Mitsugi Senda
Keyword(s):  
Charge Transfer ◽  
Numerical Calculation ◽  
Supporting Electrolyte ◽  
Water Interface ◽  
Migration Effect ◽  
Ac Current ◽  
Stationary Interface ◽  
Oil Water ◽  
Anion Transfer

We have estimated the degree of polarizability of a polarized oil-water interface used as a working interface and that of the nonpolarizability of a nonpolarized interface used as a reference oil-water interface from the numerical calculation of dc and ac current vs potential behavior at both interfaces. Theoretical equations of dc and ac currents for simultaneous cation and anion transfer of supporting electrolytes have been derived for the planar stationary interface for reversible and quasi-reversible cases. In the derivation, the migration effect and the coupling of the cation and anion transfer have been incorporated. The transfer of ions constituting a supporting electrolyte contributes to the total admittance of the interface even in the region where the interface may be considered as polarized in dc sense, as pointed out first by Samec et al. (J. Electroanal. Chem. 126, 121 (1981)). Moreover, the reference oil-water interface is not ideally reversible, so that the contribution from this interface to the measured admittance cannot be negligible, unless the area of the reference oil-water interface is much larger than that of the working oil-water interface. The effect of non-ideality of the reference oil-water interface on the determination of double layer capacitances and kinetic parameters of charge transfer at the working oil-water interface has been estimated.

scholarly journals Introducing Memory in Coarse-Grained Molecular Simulations

2021 ◽  
Author(s):  
Viktor Klippenstein ◽  
Madhusmita Tripathy ◽  
Gerhard Jung ◽  
Friederike Schmid ◽  
Nico F. A. van der Vegt
Keyword(s):  
Molecular Simulations ◽  
Coarse Grained
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