At present, as materials science continues to develop in-depth at the microscale, quantum chemical calculation, as a powerful theoretical tool, is gradually changing the traditional mode of silicone rubber molecular design and providing new ideas and methods for the development of high-performance silicone rubber materials.

Quantum chemical calculation is based on the principles of quantum mechanics and can accurately describe the motion states and interactions of electrons in the silicone rubber molecular system. By constructing appropriate molecular models and using quantum chemical algorithms, it is possible to deeply explore the microscopic properties of silicone rubber molecules, such as their electronic structures, chemical bond properties, and intermolecular forces. For example, when studying the silicon-oxygen bond (Si - O) in the main chain of silicone rubber, quantum chemical calculation can accurately provide parameters such as bond length, bond angle, and bond energy. These parameters are crucial for understanding the stability and flexibility of silicone rubber molecules. A shorter Si - O bond length implies a stronger chemical bond, which helps to improve the thermal stability of silicone rubber; while an appropriate bond angle affects the spatial conformation of the molecular chain, thus determining the flexibility of silicone rubber. By precisely regulating these microstructural parameters, researchers can predict and optimize the macroscopic properties of silicone rubber at the molecular design stage.
In the design of silicone rubber side groups, quantum chemical calculation also plays a key role. Different side groups endow silicone rubber with different properties. Taking the methyl side group as an example, quantum chemical calculation can analyze the electron cloud distribution and interaction between the methyl group and the main chain of silicone rubber, revealing how the methyl group affects the hydrophobicity and chemical stability of silicone rubber. On this basis, researchers can screen side groups with specific functions, such as fluorine-containing side groups and amino-containing side groups, through theoretical calculations, and predict their effects in silicone rubber molecules. For fluorine-containing side groups, quantum chemical calculations show that the strong electronegativity of fluorine atoms reduces the electron cloud density around the side groups, thus significantly improving the chemical corrosion resistance and low surface energy characteristics of silicone rubber. This side group design method based on theoretical calculations greatly improves the pertinence and efficiency of silicone rubber molecular design, avoiding the blindness and high cost of the traditional experimental trial-and-error method.
Looking to the future, with the rapid development of computer technology and the continuous optimization of quantum chemical algorithms, the application of quantum chemical calculation in the molecular design of silicone rubber will be more extensive and in-depth. On the one hand, the calculation accuracy will be further improved, enabling the processing of more complex silicone rubber molecular systems, including systems with multiple functional groups and complex cross-linking structures. This will contribute to the development of silicone rubber materials with higher performance and more complex functions, such as silicone rubber with excellent mechanical properties, thermal stability, and self-healing functions at the same time. On the other hand, quantum chemical calculation will be more closely integrated with experimental research. Calculation predictions provide theoretical guidance for experiments to determine the most promising molecular design schemes; experimental results, in turn, verify and correct the calculation models, forming a virtuous cycle of mutual promotion between theory and experiment. This collaborative development model will accelerate the research and development process of new silicone rubber materials and promote the wide application of silicone rubber materials in many fields such as aerospace, electronic information, and biomedicine.


3120 Phenyl Methyl Vinyl silicone Gum