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A method for simulating tbpb half-cage hydrate membrane to separate mixed gases

A technology of mixed gas and hydrate, which is applied in the direction of instruments, design optimization/simulation, and special data processing applications, etc. It can solve the problems that affect the industrialization process of hydrate separation technology application, low gas storage capacity, insufficient kinetics, etc., and achieve improved separation The effect is poor, the separation and purification method is simple, and the effect of saving experimental cost

Active Publication Date: 2021-09-21
SOUTH CHINA UNIV OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, the current hydrate separation technology has problems such as insufficient kinetics and relatively low gas storage capacity, which seriously affects the industrialization process of the application of hydrate separation technology

Method used

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  • A method for simulating tbpb half-cage hydrate membrane to separate mixed gases
  • A method for simulating tbpb half-cage hydrate membrane to separate mixed gases
  • A method for simulating tbpb half-cage hydrate membrane to separate mixed gases

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0042] (1) Use Materials Studio software to establish the unit cell of TBPB hemiclathrate hydrate, such as figure 1 shown; and build CO 2 and H 2 Molecular model of the obtained TBPB hemiclathrate hydrate structure and CO 2 and H 2 The coordinate information of the molecule is converted into the input coordinate file required by the molecular simulation software.

[0043] (2) Using GROMACS software, bring in the coordinate file obtained in step (1), and expand the unit cell of TBPB hemiclathrate hydrate by 2×2×2, and the size is 4.2130×2.5314×2.3984nm. And expand the number of gas molecules in proportion to construct 50% CO 2 and 50%H 2 The mixed gas model is filled with water molecules, and the TBPB semi-cage hydrate structure and the mixed gas model are superimposed in the order of gas-liquid-hydrate-gas-liquid. The superimposed initial structure model is composed of liquid-solid two-phase, and the size is 4.2130×2.5314×4.7968nm, so as to obtain the initial configurati...

Embodiment 2

[0055] (1) Use the Materials Studio software to establish the unit cell of TBPB hemiclathrate hydrate, and establish the CO 2 and N 2 Molecular model, the obtained TBPB hemiclathrate hydrate structure and CO 2 and N 2 The coordinate information of the molecule is converted into the input coordinate file required by the molecular simulation software.

[0056] (2) Using GROMACS software, bring in the coordinate file obtained in step (1), and expand the unit cell of TBPB hemiclathrate hydrate by 2×2×2, and the size is 4.2130×2.5314×2.3984nm. And expand the number of gas molecules in proportion to construct 50% CO 2 and 50%N 2 The mixed gas model is filled with water molecules, and the TBPB semi-cage hydrate structure and the mixed gas model are superimposed in the order of gas-liquid-hydrate-gas-liquid. The superimposed initial structure model is composed of liquid-solid two-phase, and the size is 4.213×2.5314×4.7968nm, thus obtaining the initial configuration information of...

Embodiment 3

[0068] (1) Use Materials Studio software to establish the unit cell of TBPB hemiclathrate hydrate, and establish CH 4 and C 2 h 6 Molecular model, the obtained TBPB hemiclathrate hydrate structure and CH 4 and C 2 h 6 The coordinate information of the molecule is converted into the input coordinate file required by the molecular simulation software.

[0069] (2) Using GROMACS software, bring in the coordinate file obtained in step (1), and expand the unit cell of TBPB hemiclathrate hydrate by 2×2×2, and the size is 4.2130×2.5314×2.3984nm. And expand the number of gas molecules in proportion to construct 50% CH 4 and 50%C 2 h 6 The mixed gas model is filled with water molecules, and the TBPB semi-cage hydrate structure and the mixed gas model are superimposed in the order of gas-liquid-hydrate-gas-liquid. The superimposed initial structure model is composed of liquid-solid two-phase, and the size is 4.213×2.5314×4.7968nm, thus obtaining the initial configuration informa...

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Abstract

The invention provides a method for simulating a TBPB half-cage hydrate membrane to separate mixed gases. The method adopts computer simulation software to establish a TBPB semi-cage hydrate unit cell and a mixed gas model, and obtains the initial configuration of the TBPB semi-cage hydrate membrane separation mixed gas after superimposition; sets the simulation parameters, and sequentially passes through energy minimization, position The stable configuration was obtained by restrictive pre-equilibrium simulation, and molecular trajectory coordinate information was obtained after molecular dynamics calculation, and image analysis and calculation analysis were performed on it. The method observes in real time and quantitatively the process of gas molecules entering the TBPB hemiclathrate hydrate from a molecular perspective, and can better separate and enrich a single component in the mixed gas.

Description

technical field [0001] The invention belongs to the technical field of gas separation, and in particular relates to a method for separating mixed gas by simulating a TBPB semicage hydrate membrane. Background technique [0002] In recent years, more and more attention has been paid to the concept of environmental protection and sustainable development in industrial production, and energy classification treatment and waste recycling technology have attracted extensive attention of researchers. Traditional gas separation methods include chemical absorption, cryogenic separation, pressure swing adsorption and membrane separation, etc., but these methods have defects such as high energy consumption, high corrosiveness, selectivity and low flux. Compared with this, the emerging hydrate separation technology obviously has more potential for development. The principle used by this technology is: the pressure of different gas components to form hydrates is very different, and the pr...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20G16C10/00
CPCG16C10/00G06F30/20
Inventor 樊栓狮王彤郎雪梅王燕鸿
Owner SOUTH CHINA UNIV OF TECH
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