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Method for calculating oxygen diffusion coefficient of polydimethylsiloxane

A polydimethylsiloxane and diffusion coefficient technology, applied in the field of polymer design and synthesis

Active Publication Date: 2020-05-22
XIAN UNIV OF TECH
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Problems solved by technology

However, there is currently a lack of a molecular dynamics-based calculation method for the molecular construction of PDMS cross-linking reactions and the diffusion coefficient of oxygen in it.

Method used

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  • Method for calculating oxygen diffusion coefficient of polydimethylsiloxane
  • Method for calculating oxygen diffusion coefficient of polydimethylsiloxane
  • Method for calculating oxygen diffusion coefficient of polydimethylsiloxane

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Embodiment

[0039] Vinyl terminated PDMS prepolymer CH 2 =CH-Si(CH 3 ) 2 -[OSi(CH 3 ) 2 ] n O-Si(CH 3 ) 2 -CH=CH 2 And hydrogen-containing silicone oil crosslinking agent (CH 3 ) 3 SiO-[Si(CH 3 ) 2 O] X -[OSiHCH 3 ] Y O-Si(CH 3 ) 3 For example, in order to simplify the calculation speed of the model, the above-mentioned molecules are simplified as follows, let n=1, X=0, Y=1, and the built model is as follows figure 2 shown.

[0040] The specific implementation process is as follows:

[0041] Step 1: Building a Molecular Model

[0042] According to the actual molecular structure formula, the part of the model that does not participate in the reaction is simplified to obtain the following figure 2 The molecular model shown, where figure 2 (a) is the molecular model of hydrogen-containing silicone oil crosslinking agent, figure 2 (b) is the molecular model of vinyl-terminated PDMS prepolymer, figure 2 (c) is the oxygen molecule model.

[0043] Step 2: By using the C...

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Abstract

The invention discloses a method for calculating an oxygen diffusion coefficient of polydimethylsiloxane. The method comprises the following specific steps: establishing a hydrogen-containing siliconeoil cross-linking agent and vinyl-terminated PDMS molecular structure model and then carrying out geometric optimization; marking the reaction atoms; constructing a molecular model and performing geometric optimization to obtain unit cells; according to the mechanism of the cross-linking reaction, realizing automatic cross-linking of reaction chemical bonds in the hydrogen-containing silicone oilcross-linking agent and the vinyl-terminated PDMS prepolymer through a Perl script program; after a cross-linking model is obtained, newly building oxygen molecules, and building unit cells of an oxygen-containing molecular model and a cross-linking molecular model; carrying out NPT dynamic calculation on the optimized unit cell; obtaining the mean square displacement of the oxygen in the unit cell; and obtaining the diffusion coefficient of the oxygen in the cross-linked molecules through an Einstein equation. According to the method, the crosslinking process of the reaction can be analyzedfrom the molecular perspective, and the process conditions for improving the oxygen diffusion coefficient in the PDMS film preparation process are further obtained.

Description

technical field [0001] The invention belongs to the technical field of polymer design and synthesis, and in particular relates to a method for calculating the oxygen diffusion coefficient of polydimethylsiloxane. Background technique [0002] Continuous Liquid Interface Production (CLIP) technology uses the mechanism of oxygen to prevent the curing of the photosensitive resin to create a thin polymerization-inhibiting zone between the constrained substrate and the cured layer, thereby greatly reducing the separation force. Therefore, the constrained substrate should have good oxygen permeability. Polydimethylsiloxane (Polydimethylsiloxane, PDMS), as a polymer material with both inorganic and organic properties, has good oxygen permeability and high light transmittance. Therefore, it is a good choice for constrained substrates. The diffusion coefficient of oxygen in PDMS is the main factor affecting its oxygen permeability. To improve the diffusion coefficient by optimizing ...

Claims

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Application Information

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IPC IPC(8): G16B15/00
CPCG16B15/00
Inventor 王权岱梁民惠振文杨明顺李淑娟李言
Owner XIAN UNIV OF TECH
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