Method for establishing microdynamics model during mutual transformation of xylose and xylulose

A kinetic model and mutual conversion technology, applied in the field of quantum chemical calculation, can solve problems such as no disclosure

Pending Publication Date: 2021-11-26
XIAN THERMAL POWER RES INST CO LTD
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Problems solved by technology

To study the reaction mechanism of the mutual conversion between xylose and xylulose under different reaction solvents and different acid-catalyzed conditions, it is necessary to establish a microscopic kinetic model. The actual production process of xylulose from xylose and furfural from xylose is The selection of catalyst or reaction solvent provides reference and theoretical guidance, but similar disclosure is not given in the prior art

Method used

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  • Method for establishing microdynamics model during mutual transformation of xylose and xylulose
  • Method for establishing microdynamics model during mutual transformation of xylose and xylulose
  • Method for establishing microdynamics model during mutual transformation of xylose and xylulose

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0057] Reaction system: Under the reaction conditions of 463K and 1 atm, hydrochloric acid is used as a catalyst to catalyze the interconversion process between xylose and xylulose in aqueous solution, and the reaction system is simulated and calculated by using Gaussian program, which specifically includes the following steps:

[0058] 1) Draw the molecular or ion structure during the reaction

[0059] Xylose, xylulose, HCl, H 2 O, Cl - 、H 3 o + and the initial structure of the transition state;

[0060] 2) Determine the calculation level and solvent model of quantum computing

[0061] Using density functional B3LYP method, 6-31G(d) basis set is used for geometry optimization, frequency analysis, transition state and IRC calculation; 6-311G++(d,p) basis set is used for single point energy calculation; solvent model is SMD solvent model, the keyword is scrf=(smd,solvent=water);

[0062] 3) Geometry optimization and frequency analysis

[0063] Perform geometric optimizat...

Embodiment 2

[0073] The difference between this example and Example 1 is that sulfuric acid is used as the catalyst, and the other calculation methods are the same. Since sulfuric acid has two-stage ionization, its catalytic process includes both H 2 SO 4 The catalysis includes HSO 4 - Catalytic effect, after calculating HSO 4 - The reaction energy barrier in catalysis is much higher than that of H 2 SO 4 catalysis, so figure 2 Only H is listed in 2 SO 4 Catalytic ability-coordinate diagram, correspondingly, the reaction energy barrier and microscopic reaction kinetic model of converting xylose to xylulose and xylulose to xylose only include H 2 SO 4 Catalysis, refer to Table 1.

Embodiment 3

[0075] The difference between the present embodiment and the first embodiment is that nitric acid is used as the catalyst, and all the other calculation methods are the same, and its Gibbs free energy-reaction coordinate diagram is as follows figure 2 As shown, refer to Table 1 for the reaction energy barrier and microscopic reaction kinetic model of xylose conversion to xylulose and xylulose conversion to xylose.

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Abstract

The invention discloses a method for establishing a microdynamics model during mutual transformation of xylose and xylulose, which comprises the following steps: calculating a reaction energy barrier during mutual transformation of xylose and xylulose based on a density functional theory; according to a reaction energy barrier during mutual conversion of xylose and xylulose, a micro-kinetic model during mutual conversion of xylose and xylulose is established, and the method can establish the micro-kinetic model during mutual conversion of xylose and xylulose so as to guide selection of a catalyst and a reaction solvent in an actual production process.

Description

technical field [0001] The invention belongs to the field of quantum chemical calculation, and relates to a method for establishing a microscopic dynamics model of xylose-xylulose mutual conversion. Background technique [0002] Xylose is the main product of the hydrolysis of hemicellulose components in biomass under acidic conditions, and xylulose can be obtained by isomerization of xylose. Both xylose and xylulose can be used as raw materials for the production of bio-based platform compound furfural. Under the condition of liquid acid catalysis, the reactivity of xylulose is higher than that of xylose. It is easier to obtain high reaction speed and furfural yield as a raw material. Bart Danon et al. summarized the reaction mechanism of xylose conversion into furfural under different catalytic conditions, and believed that under liquid acid catalytic conditions (especially when pH<1), xylose Intramolecular hydrogen transfer will occur to generate xylulose (Green Chemis...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 房孝维何育东王泽李兴华陶明何仰朋孟令海余昭吴晓龙李楠宦宣州王韶晖
Owner XIAN THERMAL POWER RES INST CO LTD
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