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Method for predicting release effect of MOFs material with multiple functional groups on guest molecules

A kind of guest molecule, multi-functional group technology, applied in the direction of instrument, calculation, electrical digital data processing, etc., can solve the problems of difficult control, single energy level structure, difficult to analyze the law of host and guest, etc.

Active Publication Date: 2018-01-30
WUHAN UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The main reason for this lack of research is that the materials used to study the relationship between the host and the guest and their energy level structure are single, the data obtained are limited and the variables are not easy to control, and it is difficult to analyze the law of the host-guest interaction.

Method used

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  • Method for predicting release effect of MOFs material with multiple functional groups on guest molecules
  • Method for predicting release effect of MOFs material with multiple functional groups on guest molecules
  • Method for predicting release effect of MOFs material with multiple functional groups on guest molecules

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Embodiment Construction

[0036] In order to make the present invention easier to understand, specific embodiments of the present invention will be further described below.

[0037]1. Preparation of MOFs materials containing a single functional group:

[0038] Add terephthalic acid and 2-aminoterephthalic acid to N,N-dimethylformamide together with ferric chloride hexahydrate in a certain molar ratio, then heat, centrifuge, reflux, and dry to obtain MIL- 101(Fe)-(NH 2 ) x sample;

[0039] Add terephthalic acid and 1,4-naphthalene dibenzoic acid to N,N-dimethylformamide together with ferric chloride hexahydrate in a certain molar ratio, then heat, centrifuge, reflux, and dry to obtain MIL -101(Fe)-(C 4 h 4 ) x sample;

[0040] 2. Preparation of MOFs materials containing multifunctional groups:

[0041] Add 2-aminoterephthalic acid and 1,4-naphthalene dibenzoic acid to N,N-dimethylformamide together with ferric chloride hexahydrate in a certain molar ratio, then heat, centrifuge, reflux, and dry ...

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Abstract

By utilizing a Weibull model and an Arrhenius formula, a quantitative relationship between interaction between functional groups in a metal-organic frame material and the guest molecules, and functional group distribution in the metal-organic frame material is derived, so that the release effect of the MOFs material on the guest molecules is quantized and predicted; and according to a prediction result, early material structure design can be carried out, so that the obtained material achieves the required release effect.

Description

technical field [0001] The invention belongs to the technical field of using metal-organic framework materials for guest release, and in particular relates to a method for predicting the release effect of multifunctional-MOFs (multi-component-metal organic framework materials) on guest molecules. Background technique [0002] Metal-organic frameworks [metal-organic frameworks, also known as metal-organic frameworks, metal-organic frameworks, metal-organic complexes or coordination polymers] are new types of crystalline porous materials that have been studied in the past two decades. , has excellent properties such as large specific surface area, adjustable pore size, designable topology and easily modified pore chemical environment. Multicomponent metal-organic framework materials (MTV-MOFs, multivariate metal-organic Frameworks) contain rich and variable multifunctional groups that have been applied in many fields, such as gas adsorption (D.Zhao, D.J.Timmons, D.Yuan, H.C.Z...

Claims

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Application Information

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IPC IPC(8): G06F17/50
Inventor 邓鹤翔董志月孙杨泽晟
Owner WUHAN UNIV