The material genomic method can be used for the development of high temperature resin and improve the efficiency of resin research and development

Keywords: material genome, high temperature resistance, research and development efficiency
background: high temperature polymers and their composites have been widely used in the aerospace, information and electronics industries. With the development of modern industry, a variety of high temperature polymers have been developed and can be used at high temperatures for a long time. The new heat-resistant polymer is expected to have excellent thermal stability and excellent processing

. However, the high temperature resistance of polymers is often accompanied by poor processing characteristics, such as very high curing temperatures and larger curing radon, for example, polyimide and phthalates resins are two common heat-resistant polymers, they face a series of problems in the processing process. The contradiction between high temperature resistance and excellent processing performance makes the exploration and development of new heat-resistant polymer materials a long-term challenge.
traditional research methods based on scientific experience and trial-and-error experiments are restricted by the combination of high cost and long time. Therefore, it is of great significance to provide a new research method for the design of new materials to develop advanced materials more effectively and economically. Material genomic methods based on computation, experimentation and database search can accelerate the development of advanced materials. Recently, the material genome method has been used to develop a range of advanced materials, including new alloys and inorminable materials. However, developing a genomic approach for polymer materials is challenging because the huge and complex chemical structures and morphology of polymers present significant obstacles to the development of new polymers.
, Junli Zhu of East China University of Technology, etc., has developed a material genomics method to design new heat-resistant resins with the required properties. By defining genes and extracting key characteristics, candidate resins obtained from gene combinations are screened in two steps. After that, a new type of heat-resistant resin was predicted by rapid screening, which was further verified by theoretical simulation and experimental research. Provides a basic framework for the development of existing material genomic methods that can be extended to the rapid design of other high-performance materials. His findings are published in Chemistry of Materials.
the content of the
1. Filtering Method
1) Database: Use the Tanimoto similarity algorithm to search the SciFinder, ChemSpider and PubChem databases for all chemical structures with "genetic" characteristics and download them in bulk through the database's application programming interface.
2) The first step is to screen the candidate genes of the gene combination based on the key characteristics of key ionolysing energy (BDE). By eliminating the weak bond structure, the resin is guaranteed to resist thermal decomposition at high temperatures.
3) Step 2 Screening: For the resin screened out in the first step, put its zero shear viscosity and HOMO-LUMO was evaluated. The calculation of the zero shear viscosity of the candidate resin is done in the Synthia module in the Materials Studio software, and the number of repeat units of the lychee is set to 4. Using Gaussian 09 software, calculate under B3LYP/6-311G (d, p). HOMO-LUMO value.
2. By simulating the screening results
the thermal properties of aromatical styrene resins can be understood through molecular dynamics simulations. A cross-linking method based on cut-off distance criterion and multi-step relaxation method is designed and applied to the construction of polymer network. Programs include the formation of new keys, geometric optimization, and molecular dynamics simulations under the combination of NPT and NVT, all of which are implemented in the Materials Studio software. All simulations are based on COMPASS force field, and the calculation of Van der Worrh and Coulomb forces is calculated using atomic axial aggronation. The time step is set to 1.0 fs.
Using density general letter theory, under B3LYP/6-311g (d,p), the energy difference between the lowest air orbit (LUMO) and the highest occupied orbit (HOMO) of the new silicon aramid resin is calculated by the preliminary screening, i.e. LUMO - HOMO. All density general letter theory calculations are performed using the Gaussian09 software.
3. The experimental verification of the screening results
1) synthesis of PSNP resin
PSNP resin synthesis is divided into two steps. First, Sonogashira's conceded reaction synthesis monosome 2,7-deacetylene was performed using tri-methyl acetylene and 2,7-debrominated pentabenzene. Then, the PSNP resin was synthesized with a G-based reagent method using DDS and 2,7-deacetylene. The PSNP resin was structurally indicated using 1H-NMR and FT-IR.
2) Synthesis of PSA resin
PSA resins are laboratory-made and are synthesized in the same way as PSNP resins. PSA resins are synthesized with 1,3-acetylene and DDSane as reactants.
3) The curing
of the resin is called a 0.5 g PSNP resin, which is cured in an air atmosphere using a heating procedure of 180 degrees C 2 h, 200 degrees C 2 h, 240 degrees C2 h and 260 degrees C2 h. After curing, a bright black solid is obtained.
the results of
1. Definition of genes in silicon-containing aromatic styrene resins:
2, two-step screening of new silicone aromatic acetylene resins:
3, theoretical verification of resin performance:
4, experimental validation of screening results:
Conclusion:
In summary, the experiments show that with the help of the material genomic method, the clear contradiction between high thermal stability and low processing properties of heat-resistant resins has been solved. With the rapid screening strategy, an example of the application of a material genomic method in the rapid design of heat-resistant silicone aromatic styrene resin at low temperature is given. Through combination design and high-flung screening, a new silicon-containing aromatic acetylene resin was developed, and the effectiveness of the resin was further verified by theoretical simulation and experimental research. The material genomics approach developed involves two key points. The first is to divide the polymer into genes. Genes are defined according to chemical synthesis rules to ensure that the products of the design are synthesized. The second is to extract the key characteristics of performance from the available data, and get BDE and HOMO-LUMO , two key features that characterize the thermal stability and curing behavior of the resin, helping to screen candidate resins at high flu. This work shows that the current material genomic method is a promising strategy for the computational screening of heat-resistant resins, and the success of this material genomic method will not only accelerate the discovery of new heat-resistant resins, but also provide a new platform for the design and development of other high-performance materials.
: Zhu J, Chu M, Chen Z, etal. Rational Design of Heat-Resistant Polymers with Low Curing Energies by aMaterials Genome Approach[J]. Chemistry of Materials, 2020,32(11):4527-4535.
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