Method for analyzing surface hydrophobicity of fluorinated polyurethane

An analytical method and polyurethane technology, applied in chemical property prediction, special data processing applications, instruments, etc., can solve the problem of low accuracy of hydrophobicity on the surface of fluorine-containing polyurethane, and achieve remarkable technological progress, effective analytical methods and reliable results. Effect

Inactive Publication Date: 2016-11-09
UNIV OF SHANGHAI FOR SCI & TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] Aiming at the above-mentioned technical problems in the prior art, the present invention provides a method for analyzing the surface hydrophobicity of fluorine-containing polyurethane, and the method for analyzing the surface hydrophobicity of fluorine-containing polyurethane should solve the experimental analysis method in the prior art The technical problem that the accuracy of analyzing the surface hydrophobicity of fluorine-containing polyurethane is not high

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  • Method for analyzing surface hydrophobicity of fluorinated polyurethane
  • Method for analyzing surface hydrophobicity of fluorinated polyurethane
  • Method for analyzing surface hydrophobicity of fluorinated polyurethane

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Embodiment 1

[0029] A method for analyzing the surface hydrophobicity of fluorine-containing polyurethane, specifically comprising the steps of:

[0030] (1) Use the Amorphous Cell module in Materials Studio to construct the FPU surface model: set the unit cell constant a=b=35, increase in the c direction In the vacuum layer, 5 FPU molecular chains are selected for filling to obtain the FPU surface unit cell model, such as figure 1 shown.

[0031] Among them, the molar ratio of fluorine-containing polyether polyol (FPO) to diphenylmethyl diisocyanate (MDI) in the FPU molecular chain is: 1:2.

[0032] (2) The surface model of the FPU is geometrically optimized under the action of the COMPASS force field, so that its structure reaches the most stable state before the dynamic simulation. During the geometry optimization process, QEq is selected for the charge configuration, the calculation accuracy is Ultra-fine, and the energy convergence value is set to 2.0×10 -5 kcal / mol, the convergen...

Embodiment 2

[0039] A molecular dynamics simulation analysis method for surface hydrophobicity of fluorine-containing polyurethane, specifically comprising the following steps:

[0040] (1) Use the Amorphous Cell module in Materials Studio to construct the FPU surface model: set the unit cell constant a=b=35, increase in the c direction In the vacuum layer, 5 FPU molecular chains are selected for filling to obtain the FPU surface unit cell model, such as figure 1 shown.

[0041] Among them, the molar ratio of fluorine-containing polyether polyol (FPO) to diphenylmethyl diisocyanate (MDI) in the FPU molecular chain is: 1:3.

[0042] (2) The surface model of the FPU is geometrically optimized under the action of the COMPASS force field, so that its structure reaches the most stable state before the dynamic simulation. During the geometry optimization process, QEq is selected for the charge configuration, the calculation accuracy is Ultra-fine, and the energy convergence value is set to 2....

Embodiment 3

[0049] A method for analyzing the surface hydrophobicity of fluorine-containing polyurethane, specifically comprising the steps of:

[0050] (1) Use the Amorphous Cell module in Materials Studio to construct the FPU surface model: set the unit cell constant a=b=35, increase in the c direction In the vacuum layer, 5 FPU molecular chains are selected for filling to obtain the FPU surface unit cell model, such as figure 1 shown.

[0051] Among them, the molar ratio of fluorine-containing polyether polyol (FPO) to diphenylmethyl diisocyanate (MDI) in the FPU molecular chain is: 1:4.

[0052] (2) The surface model of the FPU is geometrically optimized under the action of the COMPASS force field, so that its structure reaches the most stable state before the dynamic simulation. During the geometry optimization process, QEq is selected for the charge configuration, the calculation accuracy is Ultra-fine, and the energy convergence value is set to 2.0×10 -5 kcal / mol, the convergen...

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Abstract

The invention discloses a method for analyzing surface hydrophobicity of fluorinated polyurethane. Materials Studio software is utilized to establish a surface structure model containing fluorinated polyurethane, water clusters are placed above a float point unit (FPU) surface model, and FPU surface hydrophobicity is analyzed through a molecular dynamics calculation method. Since the molecular simulation calculation process is performed in an ideal environment, interference of all external factors is excluded. The method for analyzing surface hydrophobicity of fluorinated polyurethane is more effective, results are more reliable, and the theoretical basis and guidance are provided for experimental research.

Description

technical field [0001] The invention belongs to the field of chemical industry and relates to a fluorine-containing polyurethane, in particular to a method for analyzing the surface hydrophobicity of the fluorine-containing polyurethane. Background technique [0002] In FPU, due to the extremely low surface energy of fluorine element, the fluorine-containing segment will spontaneously migrate to the surface and enrich the fluorine element on the surface of the material, so that FPU has excellent water repellency, oil repellency and corrosion resistance, etc. . The surface fluorine content and surface energy of FPU are usually analyzed and characterized by X-ray diffraction spectroscopy (XPS) and contact angle measuring instrument. There have been some reports on the surface properties of FPU. The migration rate of the fluorine-containing segment and the surface enrichment rate of fluorine depend on the mobility of the fluorine-containing segment. When the fluorine-containi...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C10/00G16C20/30
Inventor 王霞李颖李玲玲刘轶徐京城
Owner UNIV OF SHANGHAI FOR SCI & TECH
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