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Method for quantitatively analyzing force field parameters of n-pentane/iso-pentane separation in molecular sieves

A quantitative analysis and molecular sieve technology, applied in the direction of electrical digital data processing, special data processing applications, instruments, etc., can solve the problems of being unable to fit the experimental data of n-pentane and isopentane, affecting the accuracy of the test, etc., and achieve calculation results accurate effect

Active Publication Date: 2018-04-17
CHINA UNIV OF PETROLEUM (EAST CHINA)
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Problems solved by technology

The LJ parameter obtained from the classic universal force field in the Sorption module cannot fit the experimental data of n-pentane and isopentane adsorption, which will inevitably affect the accuracy of the experiment, and if the accurate n-pentane and isopentane The force field parameters of alkane, this error will always exist, and it will also have a considerable impact on other scientific research work

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  • Method for quantitatively analyzing force field parameters of n-pentane/iso-pentane separation in molecular sieves
  • Method for quantitatively analyzing force field parameters of n-pentane/iso-pentane separation in molecular sieves
  • Method for quantitatively analyzing force field parameters of n-pentane/iso-pentane separation in molecular sieves

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Embodiment Construction

[0025] The present invention will be further described below in conjunction with specific embodiments.

[0026] A method to quantitatively analyze the force field parameters of n-pentane / isopentane separation in molecular sieve, such as figure 1 As shown, including the following steps:

[0027] (1) Build an adsorbate model

[0028] For the adsorption and separation system of n-pentane and isopentane, the material studio software is used to construct n-pentane and isopentane models in the process of calculation and simulation using the joint atom model. Joint Atomic Model or CH 3 (sp 3 ), CH 2 (sp 3 ) And CH(sp 3 ) Is used as the center of a single action site, which can avoid considering the influence of the interaction force between C and H atoms, making the calculation more accurate and convenient.

[0029] (2) Determination of force field parameters and construction and optimization of cluster models

[0030] Call out the MFI molecular sieve from the Materials Studio software struct...

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Abstract

The invention relates to a method for quantitatively analyzing force field parameters of n-pentane / iso-pentane separation in molecular sieves. The method comprises the following steps of: constructingn-pentane and iso-pentane models by adoption of a united atom model; calling out an MFI molecular sieve, establishing a 2*2*2 supercell, carrying out structure and unit cell optimization, and selecting a debugging force field; correspondingly adjusting R0 and D0, and applying adjusted parameters to Monte Carlo simulation until simulation data accords with experiment data; carrying out Monte Carlosimulation calculation by utilizing Sorption, and determining force field parameters through comparing single-component adsorption isotherm and adsorption heat simulation data with the experiment data; and applying debugged parameters to research of double-component competitive adsorption. According to the method, a new force field aiming at specific system adsorption separation of n-pentane / iso-pentane is constructed on the basis of MS software, the calculation result is correct, and popular guiding significance is brought to adsorption separation behaviors of alkane in molecular sieves.

Description

Technical field [0001] The invention relates to the technical field of separation of n-pentane / isopentane in a porous material molecular sieve, in particular to a method for quantitatively analyzing the force field parameters of the adsorption and separation of n-pentane / isopentane in the molecular sieve. Background technique [0002] Catalytic cracking is an important process for cracking heavy and inferior crude oil into transportation fuel. At present, 80% of gasoline in the Chinese market comes from catalytic cracking technology. However, with the development of the petrochemical industry, environmental protection regulations have become increasingly stringent, and the quality requirements for light oil products have gradually increased. Therefore, there is an increasing demand for the isomerization of linear alkanes into branched alkanes in the refining industry. [0003] In the isomerization process, an important process is to separate linear and branched alkanes that have ...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C10/00
Inventor 傅惠周欣明王亚军
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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