Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth.

Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth. Research Abstract Details 

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Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth. Abstract Text:

Jinli Zhang,Ming Zhang,Junjie Wan,Wei Li,Jinli Zhang,Ming Zhang,Junjie Wan,Wei Li,Jinli Zhang,Ming Zhang,Junjie Wan,Wei Li,

To understand the effect of pour point depressants (PPD) on the wax growth is important for designing PPD additives for use with different oils with high efficiency and good economics. In our current study, molecular mechanics, molecular dynamics, and quantum mechanics calculations were performed to investigate the prohibited mechanism of ethylene/vinyl acetate (EVA) additives on the paraffin deposition in oils. On the wax surface, a single C18 molecule and clusters were preferably deposited on the wax surface (010) in a parallel conformation, which resulted in the formation of large blocks of wax crystal. MD simulation indicated that the linear conformation of EVA was more favorable to be adsorbed onto the carbon backbone of the wax surface (010) with the polar fragments of vinyl acetate staying upside of the surface. Furthermore, four EVA molecules can efficiently optimize the inhibition effect for the deposition of the solute C18 molecules over 10 x 8 size wax surface (010). According to the simulation results, a simplified rational model was established to estimate the minimum dosage of EVA-type PPD for fuels with different paraffin contents. In a certain degree, this simplified model has provided an effective route to correlate microstructures and the properties of polymer-involving systems, which will shed light on the application of theoretical studies in industries.

Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth. Publishing Authors By Initials

J Zhang,M Zhang,J Wan,W Li,J Zhang,M Zhang,J Wan,W Li,J Zhang,M Zhang,J Wan,W Li,

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Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The journal of physical chemistry. B

VOLUME: 112

Page Numbers: 36-43

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ISSN: 1520-6106

DAY: 12

MONTH: 12

YEAR: 2007

Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Theoretical Study of the Prohibited Mechanism for Ethylene/Vinyl Acetate Co-polymers to the Wax Crystal Growth.

AFFILIATION: School of Chemical Engineering and Technology, Tianjin University, 300072 Tianjin, P.R. China.

Country: United States

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MEDLINETA: J Phys Chem B

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