Method for simulating TBPB half-cage type hydrate membrane separation mixed gas

A mixed gas and hydrate technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of insufficient kinetics, affecting the industrialization process of hydrate separation technology application, and low gas storage capacity, so as to save experiments Cost, poor separation effect, simple separation and purification method

Active Publication Date: 2018-06-01
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 sto

Method used

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  • Method for simulating TBPB half-cage type hydrate membrane separation mixed gas
  • Method for simulating TBPB half-cage type hydrate membrane separation mixed gas
  • Method for simulating TBPB half-cage type hydrate membrane separation mixed gas

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 TBPB half-cage type hydrate membrane separation mixed gas. The method comprises the following steps of: establishing a TBPB half-cage type hydrate unit cell and a mixed gas model by adoption of computer simulation software, and superposing the TBPB half-cage type hydrate unit cell and the mixed gas model to obtain an initial structure of TBPB half-cage type hydrate membrane separation mixed gas; and setting simulation parameters, obtaining a stable structure through carrying out energy minimization and position restrictive pre-equilibrated simulation in sequence, carrying out molecular dynamic calculation to obtain molecular track coordinate information, and carrying out image analysis and calculation analysis on the molecular track coordinateinformation. According to the method, a process that gas molecules enter TBPB half-cage type hydrates is quantitatively observed in real time from a molecule angle, so that single components in mixedgas can be separated and enriched preferably.

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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IPC IPC(8): G06F17/50G06F19/00
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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