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A Mesoscopic Scale-Based Simulation Method for Dissolving Lignin in Deep Eutectic Solvents

A low eutectic solvent, lignin technology, applied in the fields of instruments, bulk chemical production, computational theoretical chemistry, etc., can solve the insoluble mechanism, the inevitable time consumption of the dissolution experiment process, the consumption of material consumption equipment, and the difficulty in achieving low eutectic. Solvent screening and optimization to save time and overcome time-consuming and labor-intensive problems

Active Publication Date: 2022-07-05
QINGDAO UNIV OF SCI & TECH
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Problems solved by technology

In the research process of this dissolution mechanism, the use of experimental methods to determine the solubility of deep eutectic solvents for lignin and to screen deep eutectic solvents is one of the commonly used research methods, although this method has high solubility measurement accuracy and deep eutectic solvent screening purposes; however, at the same time, it is obvious that this method inevitably consumes time, material, and equipment in the dissolution experiment process; the related time, materials and equipment in the characterization experiment process, etc. It is difficult to quickly and efficiently grasp the dissolution mechanism, so it is difficult to quickly and efficiently guide the screening and optimization of deep eutectic solvents for dissolving lignin from the theoretical level, which affects the use of deep eutectic solvents in the field of lignocellulosic pretreatment and lignocellulose. Speed ​​of development in the field of biomass energy conversion

Method used

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  • A Mesoscopic Scale-Based Simulation Method for Dissolving Lignin in Deep Eutectic Solvents

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0018] Use the software Materials Studio to do the following: a. First, build a lignin model and a eutectic solvent model with a choline chloride / lactic acid molar ratio of 1:5 in the 3D Atomistic Document module, and verify the accuracy according to the reference value; b. On the basis of molecular models, coarse-grained models with different structures are constructed, and beads for coarse-graining are constructed to replace a certain segment of small molecules or network macromolecules. The information between molecules is converted into interaction parameters between beads, and the Calculate various interaction parameters in the system; c. For the above coarse particle model, carry out dissipative particle dynamics simulation and mesoscale dynamics simulation, simulate the dissolution process of the eutectic solvent to lignin, and deduce the eutectic The dissolution mechanism of the solvent to lignin; d. On this basis, the optimal screening design of the molar ratio of chol...

Embodiment 2

[0020] Use the software Materials Studio to do the following: a. First, build models of various ratios of lignin and choline chloride / polyol / aluminum trichloride / water in the 3D Atomistic Document module, and verify the accuracy according to the reference value In order to obtain the total For compound configurations with lower energy, use the simulated annealing module to further optimize the configurations of the above groups; b. Build coarse-grained models of different structures on the basis of molecular models, and build beads for coarse-grained particles to replace small molecules or For a certain segment in the network macromolecules, the information between molecules is converted into interaction parameters between beads, and various interaction parameters in the system are calculated; c. For the above coarse particle model, dissipative particle dynamics simulation and mediation are performed. Scale dynamics simulation, simulate the dissolution process of deep eutectic ...

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Abstract

The present invention provides a simulation method for dissolving lignin in a deep eutectic solvent based on mesoscopic scale. It is characterized in that: the present invention uses Materials Studio software to carry out dissipative particle dynamics simulation and mesoscale dynamics simulation on the process of dissolving lignin by deep eutectic solvent on the mesoscopic scale, and deduces the effect of deep eutectic solvent on lignin. dissolution mechanism. The present invention explores the solvent mechanism of deep eutectic solvent to lignin, optimizes and screens the types of hydrogen bond donors and hydrogen bond acceptors of deep eutectic solvents, determines the molar ratio of hydrogen bond donors and hydrogen bond acceptors, shortens It is of great significance to screen the experimental time of the deep eutectic solvent for dissolving lignin, reduce the consumption of materials and equipment caused by the experiment, and guide the industrial application of the deep eutectic solvent in the process of biomass energy conversion.

Description

technical field [0001] The invention belongs to the technical field of lignocellulosic biomass energy conversion, and particularly relates to a simulation method for dissolving lignin in a low eutectic solvent based on a mesoscopic scale. Background technique [0002] As a new type of green and environmentally friendly ionic liquid solvent, deep eutectic solvent has been widely used in many fields; huge development potential. Low eutectic solvent can dissolve lignin, clean and efficiently fractionate the three major components of lignocellulosic biomass, cellulose, hemicellulose and lignin. Broad application prospects. [0003] At present, the interaction between deep eutectic solvents and lignin is one of the research hotspots in this field. At present, the main research methods focus on experimental analysis and characterization. The main steps are: firstly, the dissolution experiments of different eutectic solvents to lignin are carried out, and then a series of analy...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00
CPCG16C10/00Y02P20/54
Inventor 徐环斐陶少辉耿赛王传兴刘月涛高传慧田文德张天浩孔毅
Owner QINGDAO UNIV OF SCI & TECH
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