The effect of betaine on the foam stability: Molecular simulation

Gao, Fengfeng; Liu, Guokui; Yuan, Shiling

doi:10.1016/j.apsusc.2017.02.087

Cited by 34 publications

(11 citation statements)

References 32 publications

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“…30 Universal force field packages such as COMPASS 31 or GenMol 32 were also successful in predicting the crystal habit of crystals grown in organic solutions. Molecular dynamic simulations are another branch of molecular modeling that also allow for interfacial interaction investigation 33,34 but at a higher computational cost. The present study uses the GenMol package.…”

Section: Crystal Habit Prediction: Molecular Modeling Applied To Sulf...mentioning

confidence: 99%

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Clercq

Mouahid

Pèpe

et al. 2020

Crystal Growth & Design

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The purpose of this work is to contribute to a better control of the crystallization process which occurs in a supercritical medium, especially during the Supercritical AntiSolvent (SAS) process. It also aims to improve the prediction of crystal habit, thanks to the use of the molecular modeling software GenMol. The first part of the work was devoted to the crystal modeling of the two main forms of sulfathiazole in vacuo, considering Hartman's attachment energy formalism. The second part considers solvent−crystal interactions throughout adsorption simulations to investigate the effect of growth environments on crystal habits. Lastly, modeling predictions were compared with grown crystals of sulfathiazole, observed after recrystallization with the SAS process from acetonitrile, acetone, tetrahydrofuran and acetic acid solutions. These comparisons demonstrated good predictions of crystal habit taking into consideration the growth environment. Neither carbon dioxide (antisolvent of the SAS process) nor acetonitrile leads to a modification of the isometric, in vacuo predicted habit of both forms. Acetone and tetrahydrofuran adsorb preferentially on some identified faces and lead to flat, leaflike, or tabular crystals. Acetic acid adsorbs on every one of the faces and hinders the phase transition to a more stable form, thus leading to crystals of the least stable, kinetically favored form I. Experimental observations were also rationalized by considering the different possible crystallization pathways, in particular Crystallization by Particle Attachment and Droplet Drying mechanisms occurring in the SAS process. This work confirms that solvent nature is one of the key elements to consider in order to better control the characteristics of particles grown using the SAS process and provides a new method to help to control it.

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Section: Crystal Habit Prediction: Molecular Modeling Applied To Sulf...mentioning

confidence: 99%

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Clercq

Mouahid

Pèpe

et al. 2020

Crystal Growth & Design

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“…In recent years, an increasing number of researchers have employed computational methods to investigate the phase behaviors of surfactants, and polymers in the foam system, and their influences on the foam’s properties and stability. They have mainly focused on the structure and stability of the foam film stabilized by surfactants, − microscopic mechanism of the stabilizing foam by formulating anionic and zwitterionic surfactants, the impacts of inorganic cations on foam stability, , the synergistic effect of surfactants and polymers in the foam system, , and the microscopic mechanisms of foam destruction caused by crude oil . In those studies, SDS has also been used to study the foam stability. ,,, Hu et al and Jang and Goddard compared the adsorption behavior of SDS and other surfactants at the vacuum/water interface by using molecular dynamics (MD) simulations and discussed their impacts on foam film stability.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on CO₂ Foam Films with Sodium Dodecyl Sulfate: Effects of Surfactant Concentration, Temperature, and Pressure on the Interfacial Tension

et al. 2020

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CO2 foam flooding technology can be used for geological storage of greenhouse gas CO2 while enhancing oil recovery. In this paper, we performed molecular dynamics simulations for the CO2 foam film systems stabilized with an anionic surfactant of sodium dodecyl sulfate (SDS). Compared to other factors of a foam system, interfacial tension was used as the primary indicator to evaluate the stability of the SDS foam film. The effects of the concentration of the SDS surfactant, temperature, and pressure on the interfacial tension were studied. Based on the calculated results, the stability of the CO2 foam film was discussed. It is found that under the high-concentration condition, SDS molecules can form a dense and thick molecular layer at the interface, blocking the contact of CO2 molecules and water molecules and reducing the interfacial tension. Consequently, the stability of the foam liquid film can be improved. Low temperature and high pressure lead to high density of the CO2 phase, which enables strong interactions between CO2 and the hydrophobic tails of SDS molecules. The interfacial structure thus formed can reduce the contact probability between CO2 and water molecules, generating lower interfacial tension. Therefore, high SDS concentration, low temperature, and high pressure are beneficial to the stability of the CO2 foam. We show that the adsorption of CO2 molecules at the interface, the interfacial thickness, and solvent accessible surface area of the surfactant to the CO2 phase are affected by the density of CO2 bulk phase, which are important interfacial properties affecting the CO2/water interfacial tension and the stability of the CO2 foam.

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“…This result of the increase in the foam stability by LB can be due to the Marangoni effect, which is caused by electrostatic attraction between anionic surfactant and the cationic nitrogen (Domingo 1996;Sakai and Kaneko 2004). Gao et al (2017) showed in their study using the simulation for foam stability that the presence of amphoteric surfactant relaxes the repulsion between the headgroups of anionic surfactants. This mechanism improved the foam stability and could also be responsible for the improved foam stability in the presence of LB as observed in this research.…”

Section: Foam Stabilitymentioning

confidence: 99%

“…Previous studies have shown that zwitterionic betaine surfactants have the ability to improve stability of the foam films in the absence and presence of oil (Basheva et al 2000;Cui 2014). Gao et al 2017 in their research shown that the addition of betaine improves the foam stability. It was observed that more stable foam was generated when lauryl betaine was added to the NI (Neodol 67-7PO sulfate and IOS 15-18 ) 4:1 blend (Li et al 2012).…”

Section: Introductionmentioning

confidence: 97%

Influence of lauryl betaine on aqueous solution stability, foamability and foam stability

Syed

Idris

Mohshim

et al. 2019

J Petrol Explor Prod Technol

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In gas flooding, one of the major problems in implementing foam as a gas mobility control method is the stability of foam. Foam booster when blended with surfactant could improve the foam stability. However, the influence of foam booster on the conventional foam stability and foamability at elevated temperature and presence of inorganic electrolytes is not yet explicit due to limited studies in this area. The objective of the present work was to evaluate the influence of a foam booster on aqueous solution stability, foamability and foam stability when blended with surfactant at different ratios at an elevated temperature in the presence of brine composed of monovalent and divalent ions. Three different surfactants AOS C 14-16 (alpha-olefin sulfonate), SDS (sodium dodecyl sulfate) and a locally manufactured surfactant 'Surf X' were chosen as base surfactants. An amphoteric surfactant lauryl betaine was chosen as a foam booster in this study. The aqueous solution stability was visually evaluated, whereas the bulk foam experiments were conducted in a commercial foam analyzer apparatus. It was found that not all solutions were stable when lauryl betaine was blended. Lauryl betaine did not improve the foam generation time. The foam stability was improved; however, not all solutions were able to generate stable foam. 'Surf X' was able to generate more stable foam as compared to AOS and when blended with lauryl betaine it also required less amount of lauryl betaine to generate stable foam.

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The effect of betaine on the foam stability: Molecular simulation

Cited by 34 publications

References 32 publications

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Molecular Dynamics Study on CO₂ Foam Films with Sodium Dodecyl Sulfate: Effects of Surfactant Concentration, Temperature, and Pressure on the Interfacial Tension

Influence of lauryl betaine on aqueous solution stability, foamability and foam stability

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The effect of betaine on the foam stability: Molecular simulation

Cited by 34 publications

References 32 publications

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Prediction of Crystal–Solvent Interactions in a Supercritical Medium: A Possible Way to Control Crystal Habit at High Supersaturations with Molecular Modeling

Molecular Dynamics Study on CO2 Foam Films with Sodium Dodecyl Sulfate: Effects of Surfactant Concentration, Temperature, and Pressure on the Interfacial Tension

Influence of lauryl betaine on aqueous solution stability, foamability and foam stability

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Product

Resources

About

Molecular Dynamics Study on CO₂ Foam Films with Sodium Dodecyl Sulfate: Effects of Surfactant Concentration, Temperature, and Pressure on the Interfacial Tension