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Evaluation method for performance of hydrate accelerant

A hydrate accelerator and evaluation method technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as lack of pertinence, reduction, and difficulty in determining the crystal structure type of hydrate containing accelerators. Achieve the effect of expanding the screening range, expanding the pre-selection range, and shortening the screening cycle

Active Publication Date: 2016-07-13
GUANGZHOU INST OF ENERGY CONVERSION - CHINESE ACAD OF SCI
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  • Abstract
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Problems solved by technology

[0009] The purpose of the present invention is to overcome the above-mentioned problem that a large number of thermodynamic experiments need to be carried out in the screening process of hydrate promoters and the problem of lack of pertinence and the technical defects of the crystal structure type of hydrate containing promoters are difficult to determine, and to provide a method that can be used for rapid evaluation of hydration. The performance of the accelerator and the method for predicting the crystal structure of the hydrate containing the accelerator. This method evaluates the performance of the hydrate accelerator from the microstructure of the accelerator molecule, and conducts a preliminary screening of the excellent hydrate accelerator theoretically. In order to achieve the goal of reducing the number of phase equilibrium experiments and improving the screening efficiency of hydrate promoters; at the same time, predict the structure type of hydrate crystals containing promoters before the hydrate structure characterization experiment, so as to further use analytical instruments to determine the hydrate containing promoters Crystal structure types provide theoretical guidance

Method used

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  • Evaluation method for performance of hydrate accelerant
  • Evaluation method for performance of hydrate accelerant
  • Evaluation method for performance of hydrate accelerant

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0029] The steps of this embodiment are as follows:

[0030] 1) In the present embodiment, the selected hydrate-forming substance is CH 4 , i-C 4 h 10 and n-C 4 h 10 , respectively to form CH 4 Hydrate, i-C 4 h 10 -CH 4 Hydrate and n-C 4 h 10 -CH 4 Hydrate;

[0031] 2) Establish and optimize the structure model of the guest molecule. According to CH 4 , i-C 4 h 10 and n-C 4 h 10 The chemical formula, using GaussView to construct CH 4 , i-C 4 h 10 and n-C 4 h 10 Molecular model, saved as ".com" file, and B3LYP method is used to optimize the molecular structure model;

[0032] 3) Parameter adjustment: the post-Hartree-Fock method of quantum chemical ab initio method is adopted, the basis set of 6-31G(d,p) is selected, and the electron cloud in the molecular system is perturbed and long-range corrected, and the calculation is promoted. HOMO energy of the agent molecule, i-C 4 h 10 and n-C 4 h 10 The HOMO energy (absolute value, the same below) is 0.323h...

Embodiment 2

[0037] The steps of this embodiment are as follows:

[0038] 1) In this example, the selected hydration accelerator is i-C 4 h 10 , THT, CP and TMS, the hydrate forming gas is CH 4 , respectively forming i-C 4 h 10 -CH 4 Hydrate, THT-CH 4 Hydrate, CP-CH 4 Hydrate and TMS-CH 4 Hydrate;

[0039] 2) Establish and optimize the structural model of the accelerator molecule. According to i-C 4 h 10 , THT, CP and TMS molecular formula, using GaussView to build i-C 4 h 10 , THT, CP and TMS molecular models, save as ".com" files, and use the B3LYP method to optimize the molecular structure model;

[0040] 3) Parameter adjustment: the post-Hartree-Fock method of quantum chemical ab initio method is adopted, the basis set of 6-31G(d,p) is selected, and the electron cloud in the molecular system is perturbed and long-range corrected, and the calculation is promoted. The HOMO energy of the agent molecule, where i-C 4 h 10 The HOMO energy of THT is 0.323hartree, the HOMO ener...

Embodiment 3

[0046] Utilize the method of the present invention to infer the structural type of hydrate crystal containing accelerator, the steps are as follows:

[0047] 1) Select the guest molecule to form hydrate, the hydrate accelerator is CP, and the gas to form hydrate is CH 4 ;

[0048] 2) Establish and optimize the structure model of the guest molecule. According to CH 4 and the molecular formula of CP, using GaussView to construct CH 4 and CP molecular model, save as ".com" file, and use B3LYP method to optimize the molecular structure model;

[0049] 3) Parameter adjustment: using the post-Hartree-Fock method of quantum chemistry ab initio method, selecting 6-31G(d,p) basis set, and performing perturbation and long-range correction on the electron cloud in the molecular system, and calculating CH 4 and CP molecular diameters are 0.44nm and 0.60nm respectively;

[0050] 4) Prediction of crystal structure type of hydrate containing accelerator. As shown in Table 2, CH 4 Mole...

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Abstract

The invention relates to an evaluation method for performance of hydrate accelerant, in particular to a method for theoretically evaluating the hydrate forming performance of the hydrate accelerant and predicting the crystal structure of hydrate, wherein starting from the bond forming nature in the forming process of the hydrate, energy of the highest occupied orbital of accelerant molecules and the lowest unoccupied orbital of water molecules, the ratio of diameter of the accelerant molecules to diameter of the hydrate molecules and whether hydrogen bond or halogen bond influence is formed between accelerant molecules and water molecules or not are analyzed to theoretically evaluate the hydrate forming performance of the hydrate accelerant and predict the crystal structure of the hydrate.

Description

technical field [0001] The invention relates to a method for evaluating the performance of a hydrate accelerator, in particular to a method starting from the bonded microstructure between host and guest molecules. The degree of molecular orbital energy matching, the ratio of the molecular diameter of the hydrate promoter to the diameter of the hydrate cage, and whether a hydrogen bond or a halogen bond is formed between the promoter molecule and the water molecule is a method to theoretically evaluate the hydrate formation promotion performance of the hydrate promoter . Background technique [0002] Gas hydrate is a compound with a cage structure composed of water and gas molecules, and usually exists under low temperature and high pressure conditions. Among them, the main water molecules are connected by hydrogen bonds to form a series of polyhedrons of different sizes. These polyhedrons are connected by vertices or faces, and develop into the space to form a cage-like hyd...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C20/10
Inventor 李小森蔡晶徐纯刚
Owner GUANGZHOU INST OF ENERGY CONVERSION - CHINESE ACAD OF SCI
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