Molecular investigation of oil–water separation using PVDF polymer by molecular dynamic simulation

Darvishi, Mehdi; Foroutan, Masumeh

doi:10.1039/c6ra11834h

Cited by 33 publications

(23 citation statements)

References 40 publications

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“…One way to check the interactions between the surface and the fluid is to determine the CA, thus the behavior of water molecules on polymer surface can be understood. In MD simulations concerning wettability, the most important and reliable parameter to characterize the interaction of a solid with a liquid droplet is CA (b–e) that the increase in the temperature has caused the droplet to spread on the surface.…”

Section: Resultsmentioning

confidence: 99%

“…The method presented in a previous work from our team was used to construct the PMMA substrate. 45 Seventy five polymer chains each included 12 monomeric units were placed inside a (100 3 124 3 124) Å 3 simulation box to create the PMMA substrate. Initially, the simulation box was large enough to result in the free movement of the chains.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…Customary to this type of work, the polymer substrate has been considered fixed, since studying the effect of temperature on the spreading process was the main goal of this research and different temperatures were applied to the water droplet. It should be noted that the distance between the water droplet and the polymer substrate was 3 Å at the beginning of the simulation which is common in similar molecular dynamics (MD) works . Figure illustrates the initial and final configurations of the system at different temperature.…”

Section: Introductionmentioning

confidence: 99%

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Temperature effects on spreading of water nano‐droplet on poly(methyl methacrylate): A molecular dynamics simulation study

Foroutan

Zahedi

Esmaeilian

2017

J Polym Sci B Polym Phys

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In this article, the effect of temperature on the spreading behavior of a water nano‐droplet on poly(methyl methacrylate) substrate is investigated. The contact angle analysis illustrates that the spreading process occurs in a stage‐like manner and the increase in temperature causes a regime change from partial to total wetting. The interaction energy distributions show that there exist sites on the surface which could trap water molecules and provide a better path for other molecules to overcome the asperities. Estimations of the coefficients of self‐diffusivity suggest that temperature has a major effect in the reorientation stage, which results in the formation of the interfacial layer. In the second stage of spreading, temperature affects the process by providing sufficient energy for water molecules to overcome the interactions with the substrate. Therefore, this stage is controlled by the movement of water molecules on the surface and is highly influenced by their interaction with the surface asperities, strong interaction sites, and the carbonyl groups. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 1532–1541

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Section: Resultsmentioning

confidence: 99%

Section: Simulation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Temperature effects on spreading of water nano‐droplet on poly(methyl methacrylate): A molecular dynamics simulation study

Foroutan

Zahedi

Esmaeilian

2017

J Polym Sci B Polym Phys

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“…PVDF molecules used in this simulation consists of 7 monomers [19]. 1,3-dialkylimidazolium bromide IL was selected as the simulation ILs [20].…”

Section: Methodsmentioning

confidence: 99%

“…This method makes the calculation cheap and simple. Recent research focus on composite membrane of PVDF to investigate the possibility of increasing the performance of the material in term of reliability and anti-erosion properties [4,[16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of membrane in room temperature ionic liquids

Theng

Jumbri²,

Wirzal

2017

AIP Conference Proceedings

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Hyperbranched polyglycerols derivatives as cetyltrimethylammonium bromide nanocarriers on enhanced oil recovery processes

Ferreira

Silva

Francisco

et al. 2021

J of Applied Polymer Sci

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In this work, the efficiency of partially hydrophobized hyperbranched polyglycerols (HPG11 and HPG12) as cetyltrimethylammonium bromide (CTAB) carriers was evaluated to prevent surfactant losses by adsorption on reservoir rocks surface during enhanced oil recovery (EOR) processes. Interactions between surfactant and polymers were studied by conductivity, zeta potential, and particle size measurements showing that complexes were formed between the components. The ability of PG, HPG11, HPG12 and those complexes to reduce the interfacial tension (IFT) was verified and one of the complexes was able to reduce the IFT to values under 1.0 mN/m, suggesting the occurrence of a synergy between the components. Molecular dynamics simulations indicated the preferential sites of interaction between surfactants and HPGs. HPG11:CTAB and HPG12:CTAB complexes' ability to permeate an unconsolidated porous medium and deliver the surfactant at the water–oil interface, increasing oil production, was evaluated through transport and oil displacement tests, and the results showed that the HPG12:CTAB complex led to almost 90% of oil recovery.

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Molecular investigation of oil–water separation using PVDF polymer by molecular dynamic simulation

Abstract: In this study, adsorption of water nanodroplets, oil nanodroplets and oil–water mixtures on a poly vinylidene fluoride (PVDF) surface is investigated using molecular dynamics simulation and a mechanism for adsorption of the droplets is proposed.

Cited by 33 publications

References 40 publications

Temperature effects on spreading of water nano‐droplet on poly(methyl methacrylate): A molecular dynamics simulation study

Temperature effects on spreading of water nano‐droplet on poly(methyl methacrylate): A molecular dynamics simulation study

Molecular dynamics simulation of membrane in room temperature ionic liquids

Hyperbranched polyglycerols derivatives as cetyltrimethylammonium bromide nanocarriers on enhanced oil recovery processes

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