Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO<sub>2</sub>

Wang, Muhan; Fang, Timing; Wang, Pan; Yan, Youguo; Zhang, Jun; Liu, Bing; Sun, Xiaoli

doi:10.1021/acs.langmuir.7b01176

Cited by 9 publications

(3 citation statements)

References 58 publications

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“…To further understand these developments and to examine existing interpretations, we perform detailed computational simulations. , Simulations of surfactants in CO 2 have been performed by Salaniwal et al ,, Their focus and that of others − was on reverse micelle structure, using CO 2 as a solvent. To the best of our knowledge, Sun et al reported the only study on fluorinated copolymers as thickeners of CO 2 by molecular simulations.…”

Section: Introductionmentioning

confidence: 99%

Atomistic and Mesoscopic Simulations of the Structure of CO₂ with Fluorinated and Nonfluorinated Copolymers

Goicochea

Firoozabadi

2019

J. Phys. Chem. C

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Viscosification of CO2 by a low concentration of functional molecules is a prized task. It has two important applications. One is in fracturing of shale formation and the other is sweep efficiency improvement on the subsurface in hydrocarbon production. Toward that goal, we investigate the molecular structure of copolymers in CO2 based on simulations at the atomistic and mesoscopic scales at various copolymer concentrations, pressure, and temperature. The effect of a small amount of water on the structure is also investigated. Three types of polymers are examined: fluorinated acrylate polymerized with styrene and two non-fluorinated copolymers. All of them, from experimental reports, show their effectiveness in increasing the viscosity of CO2 by varying degrees. Our results show that there emerge three basic structures: dispersion in CO2, formation of micelle-like aggregates, and interconnection of aggregates. In one of the three functional molecules, a small amount of water decreases the effective length and promotes the formation of aggregates. It is found that branched structures are favorable for solubility in CO2 and that aggregation is promoted by intermolecular π-stacking. We expect this work to set the stage for molecular engineering in effective CO2 viscosification.

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Section: Introductionmentioning

confidence: 99%

Atomistic and Mesoscopic Simulations of the Structure of CO₂ with Fluorinated and Nonfluorinated Copolymers

Goicochea

Firoozabadi

2019

J. Phys. Chem. C

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“…Effects of Fluorinated Functional Groups on Surfactant CO 2 -Philicity. According to the literature, 58,59 surfactant CO 2 -philicity can be improved by fluorination. The effect of surfactant fluorination on CO 2 -philicity was initially investigated.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Zhang

Yin

et al. 2020

Langmuir

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Carbon dioxide (CO 2 )-philic surfactants have broad application prospects in organic synthesis, fracture-enhanced oil recovery, polymerization, extraction, and other fields and can be used to enhance the viscosity of supercritical CO 2 (scCO 2 ). In this work, the relationship between the functional group of the surfactant tail and CO 2 -philicity is studied from a new perspective using density functional theory. Three common functional group types (fluorinated, oxidative, and methyl groups) were investigated. The analysis of binding energy demonstrates that all three types of functional groups can improve the CO 2 -philicity of the surfactant. Among these three kinds of functional groups, the strongest interaction with CO 2 molecules is observed for oxidative functional groups followed by semifluorinated, fluorinated, and methyl groups. However, the CO 2 molecules tend to be adsorbed onto the middle segment of the oxidative group, and the intrusion of the CO 2 molecules results in the low solubility of oxidative surfactants. In contrast, fluorinated and methyl groups interact with CO 2 at the end of the surfactant tail. As a result, the fluorinated surfactants show the best solubility in CO 2 . Therefore, the solubility of a surfactant in CO 2 is not only related to the interaction strength between the surfactant and CO 2 , it also depends on the interaction structure. The results of this study provide a new strategy for evaluating surfactant CO 2 -philicity and provide guidance for the design of surfactants with high solubility in scCO 2 .

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“…Although many valuable efforts have been made by experiments, the difficulties in characterization limit the fine study of the vesicle structure. Compared with experiments, computer simulation and theoretical methods have emerged as vital tools for studying the microscopic information of micelles, which can provide more details of vesicle structure at a molecular level. − Therefore, many researchers devote to studying the polymer self-assembly by computer simulations, such as molecular dynamics (MD) simulation and dissipative particle dynamics (DPD) simulation. For example, Srinivas and group used molecular dynamic simulation to build a coarse-grained (CG) model to study the amphiphilic BCPs’ self-assembly in water and vesicles’ cylindrical and spherical micelle morphologies assembly .…”

Section: Introductionmentioning

confidence: 99%

Dissipative Particle Dynamics Simulation on Vesicles Self-Assembly Controlled by Terminal Groups

et al. 2018

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Block copolymer vesicles have been widely used in the field of drug delivery, microreactors, and cell membrane mimetics. Introducing terminal groups to the block copolymer can control the structures of vesicles, which is important for improving the application of vesicles. In this paper, the effects of terminal groups on the structure of vesicles were studied by dissipative particle dynamics simulation. We considered different locations, hydrophobicity, and numbers of terminal groups. When the terminal group located at the end of a hydrophobic block, the increase of wall thickness and the decrease of cavity size of vesicles were observed with the hydrophobicity of the terminal group increasing. In contrast, when the terminal group located at the end of the hydrophilic block, with the hydrophobicity of terminal groups increasing, the vesicular cavity size increased but the wall thickness of vesicles remained nearly unchanged. Finally, increasing the number of terminal groups lead to a decrease of cavity size and an increase of wall thickness of vesicles. The hydrophobic changes of polymer molecules are regarded as the origin of the structural changes of vesicles. This simulation study supplies a potential approach that controls the structures of vesicles and is expected to facilitate its further applications.

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Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂

Cited by 9 publications

References 58 publications

Atomistic and Mesoscopic Simulations of the Structure of CO₂ with Fluorinated and Nonfluorinated Copolymers

Atomistic and Mesoscopic Simulations of the Structure of CO₂ with Fluorinated and Nonfluorinated Copolymers

Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Dissipative Particle Dynamics Simulation on Vesicles Self-Assembly Controlled by Terminal Groups

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Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO2

Cited by 9 publications

References 58 publications

Atomistic and Mesoscopic Simulations of the Structure of CO2 with Fluorinated and Nonfluorinated Copolymers

Atomistic and Mesoscopic Simulations of the Structure of CO2 with Fluorinated and Nonfluorinated Copolymers

Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Dissipative Particle Dynamics Simulation on Vesicles Self-Assembly Controlled by Terminal Groups

Contact Info

Product

Resources

About

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO₂

Atomistic and Mesoscopic Simulations of the Structure of CO₂ with Fluorinated and Nonfluorinated Copolymers

Atomistic and Mesoscopic Simulations of the Structure of CO₂ with Fluorinated and Nonfluorinated Copolymers