Study on Adsorption Behavior of a New Type Gemini Surfactant Onto Quartz Surface by a Molecular Dynamics Method

NANO ◽  
2021 ◽  
Author(s):  
Weifeng Lyu ◽  
Zhaohui Zhou ◽  
Jia Huang ◽  
Kai Yan
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Surfactant Concentration ◽  
Gemini Surfactant ◽  
Adsorption Mechanism ◽  
Gemini Surfactants ◽  
Mean Square Displacement ◽  
Quartz Surface ◽  
Wetting Properties ◽  
Solid Liquid

The adsorption mechanism of the branched quaternary ammonium salt Gemini surfactant (Gemini C3) at the water-surfactant-quartz interfaces for both neutral and negatively charged quartz surfaces was studied by a molecular dynamics (MD) method. Initial and final configurations, distributions of the surfactant and its interaction with surfaces, the radial distribution function (RDF) of water molecules, and the mean square displacement (MSD) of the surfactant in bulk phase have been elucidated at the molecular level. The results showed that the adsorption of Gemini surfactants onto the hydrophilic quartz surface was driven by electrostatic interaction, which increased the hydrophobicity of the solid surface when the surfactant concentration was lower than critical micelle concentration (CMC). However, the contact angle only slightly increased since the surface tension decreased simultaneously with growing concentration. Monolayers were formed during the adsorption process of Gemini C3 molecules on the quartz surface rather than a double layer when the concentration reached the CMC, indicating a gradual transformation of an extended monolayer adsorption configuration into a more compact one. The solid-liquid interfacial tension increased with the surfactant concentration and led to a significant increase of the contact angle. The simulation results were consistent with the experiments, which further revealed the microscopic adsorption mechanism of the Gemini C3 surfactant onto the quartz surface, and provided theoretical guidance for controlling the wetting properties and surface modification of the rock.

Surface Activity Research of Cationic Gemini Surfactants

2013 ◽  
Vol 690-693 ◽  
pp. 2076-2080
Author(s):  
Zhen Zhong Fan ◽  
Lan Lan Li ◽  
Li Feng Zhang ◽  
Qing Wang Liu
Keyword(s):  
Surface Tension ◽  
Critical Micelle Concentration ◽  
Surface Activity ◽  
Surfactant Concentration ◽  
Gemini Surfactant ◽  
Gemini Surfactants ◽  
Ph Value ◽  
Inorganic Salts ◽  
Cationic Gemini Surfactant ◽  
Cationic Gemini Surfactants

Cationic Gemini surfactant concentration, the inorganic salts added and the pH value of surface tension obtained cationic gemini surfactant critical micelle concentration is 0.4mmol / L;by adding three kinds of inorganic salts NaCl, MgCl2, and Na2SO4 ,which Na2SO4 has the greatest impact on surface tension, followed by MgCl2.The surface minimum tension of the pH ranged from 9 to 11 , indicating that the surface activity of cationic gemini surfactants achieved the highest.

scholarly journals A New Algorithm for Contact Angle Estimation in Molecular Dynamics Simulations

2015 ◽  
Author(s):  
Sumith Yd ◽  
Shalabh C. Maroo
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Md Simulation ◽  
Spline Interpolation ◽  
Vertical Axis ◽  
Md Simulations ◽  
Computationally Efficient ◽  
B Spline ◽  
Wetting Properties ◽  
Dynamics Simulations

It is important to study contact angle of a liquid on a solid surface to understand its wetting properties, capillarity and surface interaction energy. While performing transient molecular dynamics (MD) simulations it requires calculating the time evolution of contact angle. This is a tedious effort to do manually or with image processing algorithms. In this work we propose a new algorithm to estimate contact angle from MD simulations directly and in a computationally efficient way. This algorithm segregates the droplet molecules from the vapor molecules using Mahalanobis distance (MND) technique. Then the density is smeared onto a 2D grid using 4th order B-spline interpolation function. The vapor liquid interface data is estimated from the grid using density filtering. With the interface data a circle is fitted using Landau method. The equation of this circle is solved for obtaining the contact angle. This procedure is repeated by rotating the droplet about the vertical axis. We have applied this algorithm to a number of studies (different potentials and thermostat methods) which involves the MD simulation of water.

scholarly journals Towards optimization of patterned superhydrophobic surfaces

2007 ◽  
Vol 4 (15) ◽  
pp. 643-648 ◽  
Author(s):  
Bharat Bhushan ◽  
Michael Nosonovsky ◽  
Yong Chae Jung
Keyword(s):  
Contact Angle ◽  
Contact Angle Hysteresis ◽  
Hydrophobic Surface ◽  
Dimensional Parameter ◽  
Wetting Properties ◽  
Spacing Factor ◽  
Composite Interface ◽  
Experimental Values ◽  
Solid Liquid Interface ◽  
Solid Liquid

Experimental and theoretical study of wetting properties of patterned Si surfaces with cylindrical flat-top pillars of various sizes and pitch distances is presented. The values of the contact angle (CA), contact angle hysteresis (CAH) and tilt angle (TA) are measured and compared with the theoretical values. Transition from the composite solid–liquid–air to the homogeneous solid–liquid interface is investigated. It is found that the wetting behaviour of a patterned hydrophobic surface depends upon a simple non-dimensional parameter, the spacing factor, equal to the pillar diameter divided by the pitch. The spacing factor controls the CA, CAH and TA in the composite interface regime, as well as destabilization and transition to the homogeneous interface. We show that the assumption that the CAH is a consequence of the adhesion hysteresis and surface roughness leads to the theoretical values of the CAH that are in a reasonably good agreement with the experimental values. By decreasing the spacing factor, the values of CA=170°, CAH=5° and TA=3° are achieved. However, with further decreasing of the spacing factor, the composite interface destabilizes.

scholarly journals Wetting and Spreading of Commercially Available Aqueous Surfactants on Porous Materials

2019 ◽  
Vol 3 (1) ◽  
pp. 14 ◽  
Author(s):  
Phillip Johnson ◽  
Toby Routledge ◽  
Anna Trybala ◽  
Mauro Vaccaro ◽  
Victor Starov
Keyword(s):  
Contact Angle ◽  
Porous Media ◽  
Surfactant Concentration ◽  
Degree Of Saturation ◽  
Distilled Water ◽  
Base Diameter ◽  
Complete Wetting ◽  
Wetting Properties ◽  
Surfactant Solutions ◽  
Aqueous Surfactants

The wetting properties of aqueous solutions of a commercially available surfactant at various concentrations on porous media are investigated using the KRUSS DSA100 shape analyzer and the ADVANCED software to process the data. Time evolution of both the contact angle and drop base diameter at each surfactant concentration after deposition were monitored. Three different porous substrates (sponges) were examined. The sponges used were a car sponge, dish sponge and audio sponge. The sponges were investigated both dry and at different degrees of saturation, that is, the amount of water absorbed into the sponge. It was found that pure distilled water droplets deposited on the dry porous media showed non-wetting. However, if droplets of surfactant solutions were deposited, then a change to a complete wetting case was found at all surfactant concentrations used. It has been observed that for all sponges, no matter the degree of saturation, they display a minimum contact angle after which the droplet is rapidly absorbed into the porous media.

Surface Activity Research of Cationic Gemini Surfactants

2013 ◽  
Vol 652-654 ◽  
pp. 1450-1454
Author(s):  
Zhen Zhong Fan ◽  
Lan Lan Li ◽  
Li Feng Zhang ◽  
Qing Wang Liu
Keyword(s):  
Surface Tension ◽  
Critical Micelle Concentration ◽  
Surface Activity ◽  
Surfactant Concentration ◽  
Gemini Surfactant ◽  
Gemini Surfactants ◽  
Ph Value ◽  
Inorganic Salts ◽  
Cationic Gemini Surfactant ◽  
Cationic Gemini Surfactants

Cationic Gemini surfactant concentration, the inorganic salts added and the pH value of surface tension obtained cationic gemini surfactant critical micelle concentration is 0.4mmol / L;by adding three kinds of inorganic salts NaCl, MgCl2, and Na2SO4 ,which Na2SO4 has the greatest impact on surface tension, followed by MgCl2.The surface minimum tension of the pH ranged from 9 to 11 , indicating that the surface activity of cationic gemini surfactants achieved the highest.

Effect of Nanostructures and Wettability on the Instability of Thin Water Films on a Solid Surface: A Molecular Dynamics Study

2016 ◽  
Author(s):  
Liyong Sun ◽  
Jun Zhou ◽  
Phil Jones
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Film Thickness ◽  
Energy Parameter ◽  
Gold Surface ◽  
Equilibrium Contact Angle ◽  
Droplet Spreading ◽  
Water Films ◽  
Critical Film Thickness ◽  
Solid Liquid

Molecular dynamics simulations are performed to investigate the stability of thin water films on square gold nanostructures of varying depth and wavelength. The critical film thickness of breakup is shown to increase linearly with nanostructure depth, and is not affected by nanostructure wavelength. In addition, the wettability of the gold surface is controlled from superhydrophilic to hydrophobic by altering the energy parameter of the solid-liquid potential, and the equilibrium contact angle for each energy parameter is calculated using a droplet spreading simulation. Four different energy parameters of the solid-liquid potential are investigated. The ratio of the energy parameter to the energy parameter of water and gold is 1, 0.5, 0.25 and 0.1. The case for ratio of 1 represents water on superhydrophilic gold surfaces. The relationship between the critical film thickness of breakup and the equilibrium contact angle is demonstrated. The results of the present work will provide guidelines for nanostructure design for controlling thin film stability.

Wetting of glass surface using natural surfactants

2020 ◽  
Vol 12 ◽  
Author(s):  
Nihar Ranjan Biswal
Keyword(s):  
Contact Angle ◽  
Glass Surface ◽  
Pure Water ◽  
Amyl Alcohol ◽  
Synthetic Surfactant ◽  
Wide Range ◽  
Different Types ◽  
Natural Surfactants ◽  
Triton X ◽  
Solid Liquid

Background: Surfactant adsorption at the interfaces (solid–liquid, liquid–air, or liquid–liquid) is receiving considerable attention from a long time due to its wide range of practical applications. Objective: Specifically wettability of solid surface by liquids is mainly measured by contact angle and has many practical importances where solid–liquid systems are used. Adsorption of surfactants plays an important role in the wetting process. The wetting behaviours of three plant-based natural surfactants (Reetha, Shikakai, and Acacia) on the glass surface are compared with one widely used nonionic synthetic surfactant (Triton X-100) and reported in this study. Methods: The dynamic contact angle study of three different types of plant surfactants (Reetha, Shikakai and Acacia) and one synthetic surfactant (Triton X 100) on the glass surface has been carried out. The effect of two different types of alcohols such as Methanol and amyl alcohol on wettability of shikakai, as it shows little higher value of contact angle on glass surface has been measured. Results: The contact angle measurements show that there is an increase in contact angle from 47° (pure water) to 67.72°, 65.57°, 68.84°, and 68.79° for Reetha, Acacia, Shikakai, and Triton X-100 respectively with the increase in surfactant concentration and remain constant at CMC. The change in contact angle of Shikakai-Amyl alcohol mixtures are slightly different than that of methanol-Shikakai mixture, mostly there is a gradual increase in contact angle with the increasing in alcohol concentration. Conclusion: There is no linear relationship between cos θ and inverse of surface tension. There was a linear increase in surface free energy results with increase in concentration as more surfactant molecules were adsorbing at the interface enhancing an increase in contact angle.

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