Research direction 1: material structure and transfer phenomenon
The research idea is to reveal the relationship between material structure, properties and preparation in multi-scale through molecular simulation and necessary experimental research, simulate process design, production and processing flow, and build the theoretical basis of material chemical engineering. In the choice of research direction, study the molecular design of materials, reveal the structure-activity relationship of materials through simulation and experimental research, and achieve the purpose of tailoring and constructing the molecular structure of materials according to the performance requirements of the final products; By studying the transfer of material microstructure, the interaction between reactive substances and materials and the relationship between this interaction and macro-environment, the transfer phenomenon in microstructure is described, and the quantitative relationship between material function and microstructure is established. By studying the basic law of micro/meso scale of materials, the phase structure, evolution process and mechanism of micro/meso level in the process of material preparation and application are obtained, which provides theoretical basis for the application of material technology and the preparation and application of new materials. Computational fluid dynamics (CFD) is used to simulate various macroscopic phenomena related to fluid flow in material preparation and application, and to provide transformation design and innovative design for the technological process of material preparation and application. The following research work will be carried out:
Study on molecular design of 1) material
Molecular simulation, molecular assembly and other technologies are used to design and construct the molecular and surface structures of new materials, including micro/nano materials, inorganic/organic polymer-based hybrid materials and so on. The relationship between the structure and properties of materials is revealed, which provides theoretical basis for the preparation and application of materials. It mainly includes studying the new technology of controllable preparation of micro/nano materials and related scientific basic theories, studying the formation mechanism and microstructure control law of nano materials from the perspectives of quantum, chemical thermodynamics and crystallization kinetics, and establishing the relationship between material preparation and processing, material morphology and structure, and material application performance; Study the surface modification and construction of micro/nano-materials, that is, the surface modification of micro/nano-particles, the interaction between micro/nano-particles and surface modifiers, improve the wettability of micro/nano-particles, and enhance the dispersion and compatibility of micro/nano-particles in media, especially micro/nano-materials with super hydrophilic and super hydrophobic surfaces and functional micro/nano-materials with functional growth; Aiming at the preparation and processing of organic-inorganic hybrid materials, the surface modification mechanism and surface structure control of inorganic materials, as well as the in-situ polymerization and hybridization mechanism with organic monomers were studied. Through the surface design and surface treatment of inorganic materials, the interface structure and behavior of inorganic/polymer composites are controlled, and a variety of multi-component and multi-scale composites with excellent properties are obtained, thus improving the processability of nano-hybrid composite polymers and exploring their specific photoelectric and other specific properties.
2) Study on the phenomenon of molecular transfer at the material interface.
With the help of molecular simulation technology, density functional theory, percolation theory, etc. To study the interaction between materials in microstructure transfer and reaction, and the relationship between this interaction and macro-environment, describe the transfer behavior in microstructure, establish the quantitative relationship between material function and microstructure, and realize the goal of designing material microstructure according to application requirements. It mainly includes studying the chemical engineering of materials from the molecular level through molecular simulation, such as membrane science, mesoporous materials, hydrogen production from fuel cells and so on. , including the structure and dynamic properties of fluids on heterogeneous surfaces and under finite conditions, exploring the mechanism of micro-transfer and micro-diffusion and establishing the corresponding thermodynamic model; Study the confined behavior of nano-scale porous materials, including carbon materials (activated carbon), molecular sieves, porous silica gel, nanotubes and low-k and high-k porous microelectronic dielectric materials, study the interaction between fluid substances and solid surfaces, and study the diffusion and penetration of fluid mixtures in porous membranes based on molecular simulation, so as to provide mechanism guidance for establishing apparent theoretical models and designing new functional materials; The theory and method of material science are introduced into the classical mass transfer theory, and the mass transfer structure model of membrane process is established. The relationship model between the separation performance of porous ceramic membrane and its microstructure is established, and the dynamic model of filter cake formation on the membrane surface is established to describe the membrane separation mechanism, so as to realize the purpose of membrane material microstructure design oriented to application process.
3) Research on multi-scale simulation and coupling of materials.
Because of the large space-time distribution range of material microstructure and its evolution, it is necessary to use different scales of simulation to obtain the complete characterization and correct prediction of material properties. By using the methods of quantitative calculation, molecular simulation and mesoscopic simulation, the basic laws of micro/mesoscale of materials are studied, the phase structure and evolution process and mechanism of micro/mesoscale in the process of material preparation and application are revealed, and the macroscopic properties of materials are obtained, thus providing theoretical basis for the application of material technology and the preparation and application of new materials. At the same time, CFD (computational fluid dynamics) simulation is carried out on various macro phenomena of chemical engineering involved in the process of material preparation and application, which lays the foundation for technological process transformation or innovative design of material preparation and application. It mainly includes studying the phase behavior and self-assembly of large-scale molecules in different solvents based on molecular simulation, establishing the state equation describing the phase behavior of polymers and surfactants based on statistical mechanics, studying the influence of solute on the phase behavior of surfactants, and the transport behavior and dynamic behavior of solute under micelle conditions; The theoretical models of CFD technology and various engineering applications are taken as the research object. The research contents of theoretical models mainly refer to physical, chemical and mathematical models that can be used in special occasions, such as various reaction models, bubble flow models, fluidized bed models and special heat transfer models, etc. The application research mainly focuses on the optimal design, operation, energy saving and consumption reduction of combustion system in inorganic non-metallic materials industries (such as cement rotary kiln, strontium carbonate, barium carbonate, chromium salt calcination, magnetic powder, glass and ceramic kiln); And the automatic control and optimization operation of petrochemical heating furnace-oil-gas mixed combustion, reforming and catalyst regeneration. Polymerization rate, viscosity characteristics of polymer polymerization reactor and optimal design of reaction device.
Research direction 2: Chemical engineering methods of material preparation.
The basic research idea is to use the theory and method of chemical engineering to guide the design and preparation of materials. Through the systematic chemical engineering research on the production process of materials, the design and preparation methods of some important new materials have been developed, which laid a theoretical and technical foundation for the formation of new material industry. In the choice of research direction, according to the important needs of the country and the superior research direction of our laboratory, we will focus on developing the preparation technology of bio-based polymer materials to alleviate the high dependence on ore resources for the production of bulk raw materials and important chemicals; Focus on developing green preparation technology of cement production to provide theoretical basis for its circular economy; The design method of inorganic membrane materials oriented to application process is established. Through the theoretical study on the function-structure-preparation relationship of inorganic membrane materials, the quantitative relationship between macro availability and material microstructure, as well as the formation mechanism and control law of material microstructure, are revealed, which establishes a theoretical framework for the design and preparation of ceramic membrane materials oriented to application process. The following research work will be carried out:
1) Study on Bio-based Materials
Under the guidance of the national petroleum substitution strategy, the preparation technology of bulk polymer basic raw materials with materials as raw materials is studied to alleviate the situation that the material industry relies too much on ore resources. Biochemical theory reveals the synthesis mechanism of biomacromolecules and monomers, the relationship between the properties of biomacromolecules and the control of process parameters. With the help of modern chemical engineering, some key problems in the preparation of biomaterials have been solved, and the preparation technology of bio-based materials in China has reached the international advanced level. It mainly includes: screening and transformation of biocatalysts, theoretical and methodological research on microbial or enzyme discovery for preparing biomaterial monomers and polymers, establishment and perfection of biocatalyst transformation methodology, and establishment of a universal mutation technology platform for ion beam, laser and chemical mutagens, which can develop microbial strains with better performance and more economy for the preparation of biomaterials in a faster time. Establish a reasonable molecular design, directionally evolve and improve microorganisms, form characteristics in the combination of ion beam biotechnology and molecular biology to transform microorganisms, and achieve breakthroughs in the construction of variety bank and Qualcomm screening method. Focusing on the preparation of several bulk polymer monomers, microbial strains were screened and transformed, including polylactic acid monomers L- and D- lactic acid. Known as "2 1, 3- propanediol", the key monomer in PTT production; Study on L- and D- amino acid producing strains such as L- arginine, L- alanine and propionic acid. Screening and reforming biocatalysts suitable for preparing polyamide biopolymers such as polyglutamic acid, polylysine and Welland gum polysaccharide polymers; Biocatalytic process of biopolymer materials: Study the metabolic mechanism of monomers and polymers produced by biotransformation, take the metabolic pathway of biopolymer polyglutamic acid as the research object, apply the theory and technology of isotope tracer analysis and metabolic engineering, analyze the metabolic pathway and network, and clarify the key enzymes and rate-limiting steps of biopolymerization. On this basis, molecular biology was used to strengthen the metabolic center flow and knock out the metabolic bypass of by-products, so that microbial strains could metabolize in the direction of polyglutamic acid synthesis, thus achieving the goal of overproducing polyglutamic acid. In this paper, the regulation and optimization of monomer and polymer biotransformation were studied. It is planned to focus on the high-density fermentation of succinic acid, expand the influencing factors of production and explore the technology of producing propionic acid by biological method. Study cell immobilization technology, improve the stability and catalytic activity of propionic acid-producing bacteria, comprehensively consider the co-production and recovery of by-product vitamin B 12, maximize the production benefit of propionic acid, design a coupling device for reaction and separation, and realize the continuous production of propionic acid; Catalytic synthesis of biopolymer materials: research on engineering application technology of dehydration catalysis of bio-based platform compounds. Taking bio-ethylene and bio-based acrylic acid as research systems, chemical dehydration of bio-small molecules obtained by biological fermentation was explored to improve the reaction selectivity and service life of catalysts, and its modification and reaction mechanism were explored through a series of characterization methods. Establish a complete performance evaluation system of industrial catalysts, conduct integrated research on the coupling of biological fermentation process and catalytic dehydration process, establish pilot-scale process and equipment, and then complete the technical and economic index evaluation of this process, so as to provide design, manufacture and optimization technology of industrial equipment for industrial scale production.
2) Research on inorganic membrane materials
In China's process industry, problems such as low resource utilization, high energy consumption and serious environmental pollution are mostly closely related to high energy consumption and low efficiency in the separation process. Inorganic membrane materials are one of the effective ways to solve these problems in the separation process. Systematically study the design, preparation and application of inorganic membrane materials, theoretically establish a theoretical framework for the design and preparation of membrane materials oriented to the application process, establish a design technology platform and index evaluation system for membrane materials in China, and technically solve some key problems of microstructure control and film formation of special membrane materials that have important influence on the national economy, so as to make the preparation technology of inorganic membrane materials in China reach the international advanced technical level and lay the foundation for the leap-forward development of inorganic membrane fields in China and its application in major national projects. It mainly includes the research on the relationship between the preparation method and microstructure of porous ceramic membrane, the establishment of the relationship equation between particle stacking pore size and porosity and raw material particle size distribution, the theoretical revelation of the change law of pore space structure during the film forming process, the research on the relationship between the one-dimensional finite change behavior of particles and sintering system during the heat treatment of porous carrier film, and the establishment of the "one-dimensional finite sintering mechanism" during the heat treatment of porous carrier film. The mass transfer mechanism and fluid mechanics of porous ceramic membrane were studied, and a large ceramic membrane element with more reasonable structure was designed. Based on the doping theory, the surface properties of membrane are analyzed from the perspective of materials science, and the effects of doping on the microstructure and surface properties of membrane materials are studied, and the relationship between the microstructure and surface properties of membrane materials and doping control conditions is related to obtain high-performance ceramic membrane materials. Study on the integrated process of design and preparation of dense metal membrane and hydrogen separation. Based on the patented technology of preparing palladium film by photocatalytic deposition, a new preparation method of ultra-thin metal alloy film was developed, and a complete and compact metal hydrogen permeable film was prepared by photocatalytic deposition to study the durability of ultra-thin metal film. Design, preparation and application of mixed conductor membrane materials, develop new oxygen permeable membrane materials with independent intellectual property rights and high stability, and continue to couple the membrane reaction process of CO2 thermal decomposition and CH4 partial oxidation to syngas in a dense oxygen permeable membrane reactor, and study the evolution law of membrane material structure during the reaction process. Develop efficient and stable catalysts for carbon dioxide decomposition, prepare flaky/tubular supported mixed conductor oxygen permeable membranes with different supports and membrane materials, establish a mathematical model for supporting dense oxygen permeable membranes, prepare hollow fiber mixed conductor dense oxygen permeable membranes, establish a prototype of methane partial oxidation to synthesis gas membrane reactor, and study membrane reactor design and high-temperature sealing materials and technologies of tubular membrane reactors; The design, preparation and application of organic/ceramic composite membranes, focusing on the development of high-performance composite PDMS/ ceramic alcohol permeable membrane materials and organic/ceramic composite permeable membranes, will break through some key problems in the amplification preparation technology of composite membranes and membrane modules, modules and complete sets of equipment, and it is expected to form the preparation technology of large-scale preparation of modified PDMS/ ceramic alcohol permeable membranes, the industrial design technology of pervaporation membrane modules and complete sets of equipment matched with membrane modules, and establish an integrated testing platform for water permeable membranes and alcohol permeable membranes. Study the preparation of molecular sieve membrane and its separation in organic mixed system, study the preparation process of support, and analyze the influence of microstructure of porous support on the growth of molecular sieve crystal, so as to realize the design and preparation of corresponding support for different types of membranes; Study the growth mechanism of molecular sieve crystal, and establish the relationship between the growth process of molecular sieve membrane crystal and preparation control parameters; The large-scale preparation of NaA molecular sieve membrane was mainly studied, and the pervaporation industrial device of NaA molecular sieve membrane was developed with emphasis on ethanol/water system, which reached the level of industrial application.
3) Study on cementitious materials
Aiming at the problem of high consumption of cement production resources but low effective utilization rate in China, this direction absorbs the theory of chemical engineering, and through the study of mechanism problems and clinker system in cement preparation, breaks through the traditional mineral phase system of portland cement clinker, improves the cementing performance of cement clinker and improves the traditional cement manufacturing process. The research in this direction can establish a new system of high-performance cement materials with excellent strength and durability in China, and realize the high performance and ecology of cement and cement-based materials. It mainly includes the research on the optimum C3S content of high C3S clinker, the matching of minerals and the role of doping substances, and the preparation of high C3S clinker. The modulation structure of doped C3S was studied, and the relationship between it and hydration activity was established. The optimum combination of high C3S clinker, surface active natural auxiliary cementing material and gypsum was studied, and high performance cement was prepared and transformed. Based on the practical application and high performance of low water cement ratio cement, the composition and structure of cement paste are studied and the structural model of cement paste is established. Aiming at the typical engineering application of harmful ions eroding the environment and alkali-aggregate reaction, the durability mechanism of high-performance cement-based materials is studied, the life prediction model is established, and the design principles of high-durability cement-based materials are put forward.
Research direction 3: Basic research on chemical application of materials.
The idea is to study new separation technology, new reaction technology and process integration technology based on the developed new materials, closely surrounding the national medium-and long-term scientific and technological development plan, and facing the great demand of alleviating the bottleneck problems of process industrial resources, energy and environment, so as to form landmark achievements with independent intellectual property rights and have a great impact on the national economy and realize the direct contribution of theoretical research to the national economic and social development. In the direction selection, around the specific goal of energy saving and emission reduction, we will focus on developing new separation technologies based on new materials such as membrane materials and adsorption; New reaction technology based on new materials such as biological materials, membrane materials and catalytic materials; The process integration technology based on new materials and related basic research mainly focus on the application basic research of integration technology such as reaction-membrane separation coupling, membrane catalytic reactor and micro-chemical reaction process. The following research work will be carried out:
Study on separation process based on materials.
Developing new separation technology based on new materials has the characteristics of energy saving. The new separation technologies developed in our laboratory based on new materials such as membrane materials and new adsorption materials, such as membrane separation and adsorption separation, generally do not produce phase change in the separation process, so they have the characteristics of energy saving and develop very rapidly, and become the main development direction in the separation field. It mainly includes membrane wastewater treatment technology and engineering application research based on membrane materials to realize large-scale application in steel and other industries, focusing on the influence and mechanism of pollutants in sewage on membrane and membrane pollution process, establishing organic and biological pollution models of membranes, designing and developing new separation membrane materials with superior performance (especially anti-pollution membranes), developing new membrane modules and developing membrane module cleaning technology. A new process for continuous preparation of anhydrous ethanol is proposed, which combines the pervaporation process of ethanol permeable membrane with the ethanol fermentation process and the pervaporation process of ethanol permeable membrane. Study the coupling between membrane separation technology and water-phase reforming of biomass derivatives to produce hydrogen, develop a small biomass hydrogen production device, promote the popularization and application of hydrogen energy, carry out targeted research on metal membrane materials and the integrated process of hydrogen production and membrane separation, carry out membrane module assembly effect, high-temperature sealing technology, integrated mode of hydrogen production and membrane separation, separation efficiency and membrane stability operation technology, provide a test and analysis platform for the evaluation and use of hydrogen-permeable metal membranes, and provide a technical and theoretical basis for the industrial application of hydrogen energy; Based on new adsorption materials, the adsorption separation process was studied, and the influence of microstructure and surface chemical properties of porous adsorption materials on adsorption performance was further explored. In view of the system that conventional adsorbents can't be separated, a new adsorbent and adsorption process with independent intellectual property rights and leading technical performance at home and abroad have been developed and industrialized, which provides technical support for gas energy storage and air pollution control. Improve the technical level of gas purification in traditional industries, popularize and apply new adsorption separation processes, and promote the industrial application of adsorption processes.
2) Study on the reaction process based on materials.
The reaction technology based on new materials is changing the face of chemical industry and petrochemical industry. The development of reaction technology based on new materials is green and efficient. The new reaction technology based on biomaterials, membrane materials, catalytic materials and other new materials developed by our laboratory has an important role in promoting the technological progress of traditional reaction processes. It mainly includes the research on the reaction process based on biomaterials, the ring-opening polymerization of lactide, the design and synthesis of new ring-opening polymerization initiator/catalyst, and the study on the relationship between the structure and function of initiator, in order to obtain an efficient initiator, complete the polymerization of lactide in a short time and reach a higher molecular weight, and replace the existing two-step polymerization with one-step polymerization; Using succinic acid obtained by fermentation as raw material, the synthesis of biodegradable material PBS and its * * * poly and * * * mixed materials was studied. On the basis of studying the catalytic reaction process of environment-friendly catalytic materials, the catalytic process based on new catalysts was studied by analyzing the requirements of catalytic process for the structure and composition of catalytic materials. The research focuses on zeolite molecular sieve catalytic materials such as ZSM-5 and MCM-22, catalysts with them as active components, catalysts with mesoporous molecular sieves such as SBA- 15 as carriers, and catalysts with heteropoly acids as active components. The shape-selective catalytic process represented by shape-selective disproportionation of toluene, the directional oxidation process of aromatic hydrocarbons represented by benzene hydroxylation, and the fine chemical process represented by esterification and condensation reactions were also studied. Study on catalytic application of solid strong acid catalytic materials which can be used for clean fuel production and green synthesis of chemicals, pilot study on solid strong acid catalytic alkane hydroisomerization technology; Based on membrane materials, solid oxide fuel cells and new power cells are studied. Through the development, preparation and basic research of new materials, the low temperature solid oxide fuel cell technology and kilowatt tubular fuel cell technology using direct hydrocarbons as fuel have been realized. Front-end polymerization engineering, the research contents include chemical reaction kinetics, chemical reaction thermodynamics and chemical transfer process law of front-end polymerization. Especially, the influence of the generation and transfer of reaction heat, bifurcation parameters and other factors on the front-end movement of polymer was studied, and the key factors of heat transfer and convection conduction on the front-end instability and the factors affecting the front-end polymerization process were found out, and its dynamic equation was established.
3) Study on the coupling process of reaction and separation based on substances.
Developing process integration technology based on new materials and related basic research can improve production efficiency, reduce energy consumption per unit product, improve resource utilization and reduce "three wastes". Our laboratory mainly studies the integrated technologies such as reaction-membrane separation coupling, membrane catalytic reactor and micro-chemical reaction process, and forms a research direction with characteristics and advantages to serve the national economic construction. It mainly includes the coupling process of reaction-membrane separation. In order to improve the resource utilization rate of traditional reaction process, the basic and applied research of reaction-membrane separation coupling process was carried out. The main research contents are the matching relationship between reaction process and membrane separation process, fluid mechanics and reaction dynamics of coupling process, modeling of coupling process, evolution law of membrane structure in coupling process, membrane pollution and regeneration, large-scale and standardized design of membrane components in coupling process and on-line cleaning technology, which is expected to form independent intellectual property rights of reaction-membrane separation. Micro-reaction process research, using new microreactor to develop new nano-particle synthesis and reaction process technology, especially for strong endothermic and heat-resistant reactions, two immiscible systems, mass transfer control reactions and so on. In order to develop a new rapid, safe and efficient micro-reaction process, nano-inorganic materials and zeolite molecular sieves can be synthesized continuously in a new staged process, thus realizing a new technology of continuous and rapid synthesis of nano-materials with controllable size.