Probing the Structure of Water Molecules at an Oil/Water Interface in the Presence of a Charged Soluble Surfactant through Isotopic Dilution Studies

1998 ◽  
Vol 102 (3) ◽  
pp. 569-576 ◽  
Author(s):  
D. E. Gragson ◽  
G. L. Richmond
Keyword(s):  
Isotopic Dilution ◽  
Water Molecules ◽  
Water Interface ◽  
Structure Of Water ◽  
Oil Water ◽  
Soluble Surfactant

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.

Study of the molecular array behaviour of laurel alkanolamide at the oil–water interface and the high interfacial activity enhanced by an inherent synergistic effect

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41831-41837 ◽  
Author(s):  
Sen Zhang ◽  
Pengfei Zhu ◽  
Yange Sun ◽  
Yong Yang ◽  
Xulong Cao ◽  
...  
Keyword(s):  
Synergistic Effect ◽  
Interface Layer ◽  
Water Molecules ◽  
Water Interface ◽  
Interfacial Activity ◽  
Oil Water

Intricate H-bonds network existed between alkanolamide and water molecules in oil–water interface layer, which laid the foundation for the high interfacial density and high interfacial efficiency of alkanolamide at the oil–water interface.

Effect of interfacial structure on bioinert properties of poly(2-methoxyethyl acrylate)/poly(methyl methacrylate) blend films in water

2015 ◽  
Vol 17 (26) ◽  
pp. 17399-17405 ◽  
Author(s):  
T. Hirata ◽  
H. Matsuno ◽  
D. Kawaguchi ◽  
N. L. Yamada ◽  
M. Tanaka ◽  
...  
Keyword(s):  
Methyl Methacrylate ◽  
Network Structure ◽  
Platelet Adhesion ◽  
Interfacial Structure ◽  
Water Molecules ◽  
Water Interface ◽  
Blend Film ◽  
Blend Films ◽  
Structure Of Water ◽  
Effective Suppression

Poly(2-methoxyethyl acrylate) (PMEA) segregation to the water interface in a blend film disturbed the network structure of water molecules, resulting in effective suppression of platelet adhesion.

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

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani
Keyword(s):  
Temperature Dependence ◽  
Low Frequency ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Water Interface ◽  
Sum Frequency ◽  
Air Water Interface ◽  
Frequency Generation

<div> <div> <div> <p>The temperature dependence of the vibrational sum-frequency generation (vSFG) spectra of the the air/water interface is investigated using many-body molecular dynamics (MB-MD) simulations performed with the MB-pol potential energy function. The total vSFG spectra calculated for different polarization combinations are then analyzed in terms of molecular auto-correlation and cross-correlation contributions. To provide molecular-level insights into interfacial hydrogen-bonding topologies, which give rise to specific spectroscopic features, the vSFG spectra are further investigated by separating contributions associated with water molecules donating 0, 1, or 2 hydrogen bonds to neighboring water molecules. This analysis suggests that the low frequency shoulder of the free OH peak which appears at ∼3600 cm−1 is primarily due to intermolecular couplings between both singly and doubly hydrogen-bonded molecules. </p> </div> </div> </div>

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Interaction Energy ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Water Interface ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Phosphorus Adsorption ◽  
Covalent Bonds ◽  
Binding Mechanisms

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.

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.

Sign in / Sign up

Export Citation Format

Share Document