CN111739589B - Mesoscale-based simulation method for dissolving lignin by eutectic solvent - Google Patents
Mesoscale-based simulation method for dissolving lignin by eutectic solvent Download PDFInfo
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Abstract
The invention provides a mesoscale-based simulation method for dissolving lignin by a eutectic solvent. The method is characterized in that: according to the method, Materials Studio software is used, dissipative particle dynamics simulation and mesoscale dynamics simulation are carried out on the mesoscale aiming at the process of dissolving the lignin by the eutectic solvent, and the dissolving mechanism of the eutectic solvent to the lignin is deduced. The method has important significance in various aspects such as researching the solvent mechanism of the eutectic solvent to the lignin, optimizing and screening the types of the hydrogen bond donor and the hydrogen bond acceptor of the eutectic solvent, determining the molar ratio of the hydrogen bond donor and the hydrogen bond acceptor, shortening the experimental time for screening the eutectic solvent for dissolving the lignin, reducing the material and equipment consumption brought by experimental attempts, guiding the industrial application of the eutectic solvent in the biomass energy conversion process and the like.
Description
Technical Field
The invention belongs to the technical field of lignocellulose biomass energy conversion, and particularly relates to a mesoscale-based simulation method for dissolving lignin by a eutectic solvent.
Background
The eutectic solvent is used as a novel green environment-friendly ionic liquid solvent and has wide application in various fields; it has shown great potential for development in the field of lignocellulosic biomass energy conversion, especially in the field of lignocellulosic biomass pretreatment. The eutectic solvent can dissolve lignin, clean and efficiently fractionate three major components of cellulose, hemicellulose and lignin in the lignocellulose biomass, and has wide application prospect in the energy conversion industrialization process of the lignocellulose biomass.
At present, the interaction between the eutectic solvent and lignin is one of the research hotspots in the field. The main research methods at present focus on experimental analytical characterization. The method mainly comprises the steps of firstly carrying out dissolution experiments of different eutectic solvents on lignin, then carrying out a series of analytical characterization on a sample, conjecturing changes and interactions between the eutectic solvents and the lignin through analytical characterization results, and conjecturing a mechanism of the eutectic solvents for dissolving the lignin. In the research process of the dissolution mechanism, the method for determining the solubility of the eutectic solvent to the lignin and screening the eutectic solvent by using an experimental method is one of the commonly used research methods, although the method has higher solubility measurement accuracy and eutectic solvent screening purpose; however, at the same time, it is obvious that the method can not avoid the time consumption, material consumption and equipment consumption in the dissolution experiment process; the consumption of related time, materials, equipment and the like in the experimental process is represented; the dissolution mechanism is difficult to grasp quickly and efficiently, so that the screening and optimization of the eutectic solvent for dissolving the lignin are difficult to be guided quickly and efficiently from a theoretical level, and the development speed of the eutectic solvent in the wood fiber pretreatment field and the lignocellulose biomass energy conversion field is influenced. The mechanism of the eutectic solvent for dissolving the lignin is further discussed, and how to rapidly, efficiently, time-saving and labor-saving define the dissolving mechanism of the eutectic solvent for the lignin, explore the dissolving process of the lignin in a eutectic solvent system, optimize the dissolving conditions of the eutectic solvent for the lignin and screen the eutectic solvents with different compositions and molar ratios is an urgent problem to be solved in the field.
Therefore, in order to solve the above problems, the present invention, based on the mesoscopic scale analysis, uses dissipative particle dynamics simulation and other methods to greatly shorten the simulation time, improve the simulation calculation efficiency, and save the simulation calculation resources. Through the establishment of a mesoscale-based eutectic solvent dissolved lignin model, the defects of a time-consuming and labor-consuming experimental method in the aspect of mechanism analysis are overcome. The method has important economic significance and research value in the aspects of disclosing the mechanism of dissolving the lignin by the eutectic solvent, increasing the utilization of the eutectic solvent in the field of biomass energy conversion, improving the specific type and the screening speed of the molar ratio of the eutectic solvent and the like, and lays a theoretical foundation for the industrial production of the eutectic solvent in the field of wood fiber pretreatment.
Disclosure of Invention
The invention aims to provide a mesoscale-based simulation method for dissolving lignin by using a eutectic solvent.
The technical scheme adopted by the invention comprises a simulation method for dissolving lignin by using a mesoscale-based eutectic solvent. Mesoscopic is a transitional system between microscopic and macroscopic. The mesoscopic objects are macroscopic in size and thus have the characteristics of a macroscopic system; however, because of the coherence of the electron motion, a new quantum-mechanical phase-related phenomenon occurs, which is similar to that of the microscopic system, and thus the state is "mesoscopic". The invention relates to a mechanism model analysis based on a mesoscopic size range, which is characterized in that: firstly, a molecular level model is established for different eutectic solvents and lignin, and then a proper component model is verified and screened through density simulation and error calculation. And then establishing a coarse granulation model on the basis of the component model, namely establishing a mesoscale model. And calculating Flory-Huggins parameters, mutual exclusion parameters and interaction parameters by combining the Flory-Huggins theory according to the structural models of the substances at normal temperature and normal pressure. Through calculation of various parameters, the interaction relation between molecules or atoms reflected by the molecular level is projected into a coarse particle model analysis simulation based on a mesoscale. Then, by utilizing the key parameters, dissipative particle dynamics simulation and mesoscale dynamics simulation are carried out on the eutectic solvent and the lignin system, so that the principle of the dissolving process of the eutectic solvent to the lignin is deduced. Meanwhile, on the basis of deducing the mechanism of the eutectic solvent for dissolving the lignin, a system for dissolving the lignin in the eutectic solvent is optimized by adopting mesoscale dynamics simulation, so that the screening and the design of the component types and the molar ratio of the eutectic solvent are realized.
The invention provides a method for analyzing a mechanism of dissolving lignin by a eutectic solvent by using a mesoscale model, and the method has important significance in the research field of dissolving lignin by the eutectic solvent.
The invention has the advantages that:
1. according to the invention, through coarse granulation processing, the information of the molecular scale is processed into the information of the mesoscopic scale, so that the time is saved, and the high-efficiency analysis of calculation is ensured.
2. The invention utilizes dissipative particle dynamics simulation and mesoscale dynamics simulation to realize accurate analysis of the dissolution mechanism.
3. The invention obtains the dissolution mechanism based on the mesoscale model, and can carry out the design and the screening of the eutectic solvent based on the dissolution mechanism; determining the types of the hydrogen bond donor and the hydrogen bond acceptor, and determining the molar ratio of the hydrogen bond donor to the hydrogen bond acceptor.
4. The defect of time and labor consumption of an experimental method is overcome, and a large number of dissolution experiments and subsequent characterization analysis are not required.
Drawings
FIG. 1 is a flow chart of mechanism analysis of dissolving lignin by eutectic solvent based on mesoscale model
Detailed Description
It is to be understood that the following detailed description is exemplary and is intended to provide further explanation of the invention as claimed. Unless defined otherwise, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this invention belongs.
It is noted that the terminology used herein is for the purpose of describing particular embodiments only and is not intended to be limiting of exemplary embodiments according to the invention. As used herein, the singular forms "a", "an" and "the" are intended to include the plural forms as well, and it should be understood that when the terms "comprises" and/or "comprising" are used in this specification, they specify the presence of stated features, steps, operations, devices, components, and/or combinations thereof, unless the context clearly indicates otherwise.
The present invention will be further described with reference to specific examples, but the present invention is not limited thereto.
Example 1
The following is done with the help of the software Materials Studio: a. firstly, constructing a lignin model and a eutectic solvent model with a choline chloride/lactic acid molar ratio of 1:5 in a 3D atomic Document module, and verifying the accuracy according to a reference value; b. constructing coarse granulation models with different structures on the basis of the molecular model, constructing a bead for coarse granulation to replace a certain fragment in micromolecules or reticular macromolecules, converting information between molecules into interaction parameters between beads, and calculating various interaction parameters in a system; c. performing dissipative particle dynamics simulation and mesoscale dynamics simulation on the coarse particle model, simulating the dissolving process of the eutectic solvent to the lignin, and deducing the dissolving mechanism of the eutectic solvent to the lignin; d. on the basis, the optimal screening design of the molar ratio of choline chloride to lactic acid in the composition of the eutectic solvent is carried out, and the best effect of dissolving lignin is found when the molar ratio is 1: 10; e. the simulation result is experimentally verified, and the experimental result shows that the simulation result of the mole ratio is correct and the solubility is best in a plurality of mole ratios.
Example 2
The following is done with the help of the software Materials Studio: a. firstly, constructing models of lignin and choline chloride/polyalcohol/aluminum trichloride/water in various proportions in a 3D atomic Document module, verifying accuracy according to a reference value, and respectively optimizing the configurations of the groups by using a simulated annealing module in order to obtain the configuration of a compound with lower total energy; b. constructing coarse granulation models with different structures on the basis of the molecular model, constructing a bead for coarse granulation to replace a certain fragment in micromolecules or reticular macromolecules, converting information between molecules into interaction parameters between beads, and calculating various interaction parameters in a system; c. performing dissipative particle dynamics simulation and mesoscale dynamics simulation on the coarse particle model, simulating the dissolving process of the eutectic solvent to the lignin, and deducing the dissolving mechanism of the eutectic solvent to the lignin; d. on the basis, the optimal screening design of the composition and the molar ratio of the eutectic solvent is carried out; e. and experimental verification is carried out on the simulation result, and the fact that the solubility of the lignin is obviously increased after the aluminum trichloride is added into the binary eutectic solvent is proved.
The above description is only exemplary of the preferred embodiments of the present invention, and is not intended to limit the present invention, and any modifications, equivalents, improvements, etc. made within the spirit and principle of the present invention should be included in the protection scope of the present invention.
Finally, it should be noted that, although the present invention has been described in detail with reference to the foregoing embodiments, it will be apparent to those skilled in the art that modifications may be made to the embodiments described in the foregoing embodiments, or equivalents may be substituted for elements thereof. Any modification, equivalent replacement, or improvement made within the spirit and principle of the present invention should be included in the protection scope of the present invention. Although the embodiments of the present invention have been described with reference to specific examples, it should be understood by those skilled in the art that various changes and modifications can be made without departing from the spirit and scope of the invention.
Claims (2)
1. A simulation method for dissolving lignin by a eutectic solvent based on mesoscopic dimensions is characterized by comprising the following steps: firstly, establishing a molecular level model aiming at different eutectic solvents, lignin and water, and then verifying and screening a proper component model through density simulation and error calculation; then establishing a coarse granulation model on the basis of the component model, and establishing a mesoscopic scale model; according to structural models of the substances at normal temperature and normal pressure, Flory-Huggins theory is combined to calculate Flory Huggins parameters, mutual exclusion parameters and interaction parameters; by calculating the parameters, the interaction relation between molecules or atoms reflected by the molecular level is projected into the analysis simulation based on the mesoscopic scale by using a coarse granulation model; then, by utilizing the various parameters, dissipative particle dynamics simulation and mesoscale dynamics simulation are carried out on the eutectic solvent and the lignin system, so that the dissolving process mechanism of the eutectic solvent to the lignin is deduced; meanwhile, on the basis of deducing the mechanism of the eutectic solvent for dissolving the lignin, a system for dissolving the lignin by the eutectic solvent is optimized, so that the screening and the design of components and the molar ratio of the eutectic solvent are realized;
the coarse granulation model is formed by setting three basic structural units of lignin into three different coarse granules and setting each link between the three basic structural units of the lignin into other coarse granules; the eutectic solvent component is coarse particles; the water is a mesoscopic analysis model formed by coarse particles.
2. The method according to claim 1, wherein the eutectic solvent is a choline chloride based binary or ternary eutectic solvent.
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| CN112853794B (en) * | 2021-02-03 | 2022-05-20 | 江苏大学 | Method for preparing nano-cellulose microfibrils by pretreatment of ternary eutectic solvent |
| CN113327649B (en) * | 2021-06-30 | 2023-06-16 | 青岛科技大学 | Analysis method of hemicellulose dissolution mechanism based on molecular dynamics |
| CN114835921B (en) * | 2022-05-23 | 2024-04-30 | 华南理工大学 | Eutectic solvent and preparation method and application thereof |
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