A method for simulating the effect of an applied electric field on the formation and decomposition of methane hydrate

A methane hydrate and external electric field technology, applied in the direction of electrical digital data processing, special data processing applications, instruments, etc., can solve the problem of no unified explanation for the formation and decomposition of hydrates, and achieve the reduction of hydrate promoters and inhibitors The effect of using, saving experiment cost and reducing environmental pollution

Active Publication Date: 2019-01-25
SOUTH CHINA UNIV OF TECH
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Problems solved by technology

At present, there are few reports on the influence of electric field on the formation and decomposition of hydrates in macroscopic experiments, and there is no unified explanation on whether the electric field affects the formation and decomposition of hydrates

Method used

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  • A method for simulating the effect of an applied electric field on the formation and decomposition of methane hydrate
  • A method for simulating the effect of an applied electric field on the formation and decomposition of methane hydrate
  • A method for simulating the effect of an applied electric field on the formation and decomposition of methane hydrate

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0042] A method for simulating the formation and decomposition process of methane hydrate without an external electric field, said method comprising the following steps:

[0043] (1) Use the Materials Studio software to establish the unit cell of methane hydrate, such as figure 1 Shown; convert the obtained coordinate information of the methane hydrate structure into the input coordinate file required by the molecular simulation software.

[0044] (2) Using the GROMACS software, import the coordinate file obtained in step (1), and expand the unit cell of methane hydrate by 2×2×2, and the size is 2.376×2.376×2.376nm.

[0045] (3) Using the GROMACS software, set the simulation parameters, and melt a 2×2×2 methane hydrate unit cell into a gas-liquid mixed phase under the NPT ensemble. The simulation parameters include force field parameters, temperature parameters, pressure parameters, and long-range effects Force parameters and simulation duration are pre-set in the mdp file. ...

Embodiment 2

[0055] A method for simulating the formation and decomposition of methane hydrate under a constant electric field of 1.0v / nm, said method is the same as that of Example 1 except that a constant electric field of 1.0v / nm is applied in step (5), and the simulation time is 300ns.

Embodiment 3

[0057] A method for simulating the formation and decomposition of methane hydrate under a constant electric field of 2.0v / nm, the method is the same as that of Example 1 except that the simulation time of applying a constant electric field of 2.0v / nm in step (5) is 300ns.

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Abstract

A method for simulating the effect of an applied electric field on the formation and decomposition of methane hydrate. A methane hydrate crystal cell is established by modeling with computer simulation software, the methane hydrate crystal cell is melted at a high temperature to obtain a gas-liquid mixed phase, and then the methane hydrate crystal cell and the gas-liquid mixed phase are superposedto obtain an initial configuration; By setting simulation parameters, the stable configuration was obtained through energy minimization and pre-equilibrium simulation, and the molecular simulation was carried out by applying electric fields with different intensities and frequencies. Molecular trajectory coordinates were obtained by molecular dynamics calculation, and the molecular trajectory coordinates were analyzed by image analysis and computation. From the molecular point of view, the real-time observation of the effects of applied electric fields with different intensities and frequencies on the formation and decomposition of methane hydrate provides theoretical guidance for the practical application of electric fields in various fields of methane hydrate. The new technology can reduce the use of chemical accelerators and inhibitors of hydrate which will pollute the environment by controlling the hydrate formation and decomposition with an applied electric field.

Description

technical field [0001] The invention belongs to the field of gas hydrate formation and decomposition, and in particular relates to a method for simulating the influence of an external electric field on the formation and decomposition of methane hydrate. Background technique [0002] Gas hydrate is an ice-like crystal, which is a small guest molecule (CH 4 , CO 2 , N 2 etc.) Occupying the special enveloping compound formed by the cages formed by hydrogen bonds between water molecules. Hydrates are widely used in greenhouse gas capture, mixed gas separation, gas storage and other fields. In addition, natural gas hydrate (mainly methane hydrate) has been recognized as a new energy source with great potential due to its wide distribution, high energy density, green and clean, and is one of the research hotspots in the field of energy resources. In order to make better use of the different advantages of hydrates in different application fields, it is more important to study t...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 郎雪梅徐婷婷樊栓狮王燕鸿
Owner SOUTH CHINA UNIV OF TECH
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