Effects of head type on the stability of gemini surfactant foam by molecular dynamics simulation

Wu, Gang; Yuan, Congtai; Ji, Xianjing; Wang, Hongbing; Sun, Su-Qin; Hu, Songqing

doi:10.1016/j.cplett.2017.06.017

Cited by 21 publications

(15 citation statements)

References 22 publications

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“…This phenomenon indicates that the first hydration layer is formed. 17 The order of the first characteristic peak is C-1-2 > B-1-2 > A-1-2, which qualitatively shows that the order of the interaction strength between Gemini surfactant and water molecules…”

Section: Foam Stabilitymentioning

confidence: 74%

“…The IFE is one of the important basis to judge the stability of the interface, 17 and its calculation formula is as follows:

IEF goodbreak= \frac{E_{total} - ((), {nE}_{surfactant, single} goodbreak+ E_{water})}{n}

E total , E surfactant,single , and E water represent the energy of the entire system, a single surfactant molecule and a pure water system, respectively. n represents the number of surfactant molecules in the system.…”

Section: Methodsmentioning

confidence: 99%

“…The IFE is one of the important basis to judge the stability of the interface, 17 and its calculation formula is as follows:…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…The author believed that the intermolecular hydrogen bond interaction was enhanced at the air/water interface, making the adsorbed molecules more closely arranged. Wu et al 17 used molecular simulation technology to prove that the head group type has an important impact on the foam performance of Gemini surfactants. In general, the current researches mainly use a variety of experimental methods to test the stability of the foam and characterize the surface tension, surface elasticity, and other parameters to predict the mechanism of foam stability; or using molecular simulation methods alone to study the molecular structure changes on the foam performance.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Molecular dynamics simulation on the structure–activity relationship between the Gemini surfactant and foam properties

Tang¹,

Song²,

Zha³

et al. 2022

AIChE Journal

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The structure-activity relationship between the molecular structure of Gemini surfactants and foam properties has not yet been deeply revealed. In this study, we clarified for the first time the structure-activity relationship between foam properties and molecular structure of Gemini surfactant by discussing the variation characteristics of parameters such as free energy of interface formation, radial distribution function, and mean square displacement calculated by molecular simulation method. The research results show that (1) the Gemini surfactant with the sulfonic acid head group has the most excellent foam properties; (2) the foam properties increase monotonously with the increase of the hydrophobic tail chain length; (3) the foam properties decrease monotonously with the increase of the spacer group length. It is hoped that this article can further broaden the application range of surfactants as foaming agents in industrial fields such as oil and gas exploitation.

show abstract

Section: Foam Stabilitymentioning

confidence: 74%

“…The IFE is one of the important basis to judge the stability of the interface, 17 and its calculation formula is as follows:

IEF goodbreak= \frac{E_{total} - ((), {nE}_{surfactant, single} goodbreak+ E_{water})}{n}

Section: Methodsmentioning

confidence: 99%

“…The IFE is one of the important basis to judge the stability of the interface, 17 and its calculation formula is as follows:…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Molecular dynamics simulation on the structure–activity relationship between the Gemini surfactant and foam properties

Tang¹,

Song²,

Zha³

et al. 2022

AIChE Journal

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show abstract

“…In order to compare the structural strength of the interfacial film formed by various systems, the interface formation energy (IFE) of each system is calculated. The interface formation energy can be used to analyze the stability of interfacial flim [45,46]. In the crude oil/polar component/water interface system involved in this study, the equation of IFE is given as…”

Section: Interface Film Structural Strengthmentioning

confidence: 99%

Effect of Polar Molecule Aggregation on the Stability of Crude Oil/Water Interface: A Molecular Simulation Study

Zhao¹,

Xia²,

Wang³

et al. 2021

Lithosphere

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To ensure the efficient operation of crude oil dehydration and sewage treatment technology in oilfield surface production system, the effect mechanism of polar components represented by asphaltene and resin on the formation and stability of oil-water emulsion needs to be revealed at nanoscale. In this paper, the molecular dynamics simulation method was used to construct the crude oil/polar component/water system models with different molar ratios of asphaltene to resin by adjusting the number of asphaltene and resin molecules, so as to reveal the molecular arrangement and aggregation process and film forming characteristics of asphaltene, resin, and their mixture at the oil-water interface. The simulated results showed that the aggregation process of asphaltene molecules under the influence of hydrogen bonds can be divided into three stages. The addition of resin molecules enhanced the connection between molecules of all polar components at the interface. The π−π stacking and T-shaped stacking structures were found in all aggregations, and the higher the molar ratio of asphaltene molecules, the higher the proportion of π−π stacking structure. With the increase of the molar ratio of asphaltene to resin increases from 0 : 1 to 1 : 0, the interfacial film thickness and interface formation energy increase from 2.366 nm and -143.89 kJ/mol to 3.796 nm and -304.09 kJ/mol, respectively, which indicated that asphaltene molecules play a more significant role in promoting the formation of interfacial film and maintaining its structural stability than resin molecules. The investigations in this study provide theoretical support for demulsification of the crude oil emulsion.

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Effect of Gemini surfactant structure on water/oil interfacial properties: A dissipative particle dynamics study

Wen

Xiao

Wang

et al. 2022

Chemical Engineering Science

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Effects of head type on the stability of gemini surfactant foam by molecular dynamics simulation

Cited by 21 publications

References 22 publications

Molecular dynamics simulation on the structure–activity relationship between the Gemini surfactant and foam properties

Molecular dynamics simulation on the structure–activity relationship between the Gemini surfactant and foam properties

Effect of Polar Molecule Aggregation on the Stability of Crude Oil/Water Interface: A Molecular Simulation Study

Effect of Gemini surfactant structure on water/oil interfacial properties: A dissipative particle dynamics study

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