In the field of materials science, a deep understanding of the relationship between the properties and microstructure of silicone rubber materials is crucial for optimizing their performance and expanding their applications. Multiscale modeling and simulation technology provides a powerful tool for the study of silicone rubber materials, which can span multiple levels from the atomic to the macroscopic scale and reveal the behavior mechanisms of the materials under different conditions.

At the atomic scale, molecular dynamics (MD) simulation is an important means to study the microstructure and properties of silicone rubber. By constructing an atomic model containing the molecular chains of silicone rubber, MD simulation can accurately describe the interactions between atoms and simulate the movement and conformational changes of the molecular chains. For example, in simulating the glass transition process of silicone rubber, MD simulation can demonstrate the microscopic process in which as the temperature decreases, the movement of the molecular chains is gradually restricted, the free volume decreases, and finally the glass transition occurs. The research can also accurately analyze the vibration characteristics of the silicon-oxygen bonds in the molecular chains of silicone rubber and the interactions between the side groups and the main chain, providing insights at the atomic level for understanding the basic physical and chemical properties of silicone rubber. These simulation results help to explain the changes in the flexibility of silicone rubber at low temperatures and how to improve its low-temperature performance by adjusting the molecular structure.
At the mesoscopic scale, the coarse-grained (CG) model plays a key role. Due to the limitations of computational resources when simulating large-scale systems and long-time processes at the atomic scale, the CG model simplifies multiple atoms or groups into a coarse-grained particle, greatly reducing the computational complexity while retaining the key structural and interaction characteristics of the molecules. When studying the phase separation behavior of silicone rubber, CG simulation can clearly show how different components of silicone rubber gradually separate to form different phases in the mixed system and the influence of the phase separation process on the macroscopic properties of the material. For example, when preparing silicone rubber composites with special properties, CG simulation can predict the dispersion of the reinforcing phase in the silicone rubber matrix and the interfacial interactions, providing theoretical guidance for optimizing the formulation and preparation process of the composites.
At the macroscopic scale, finite element analysis (FEA) is widely used to simulate the mechanical response of silicone rubber under actual working conditions. By combining the microscopic structural information of the silicone rubber material with its macroscopic mechanical properties, FEA can accurately predict the stress distribution, deformation, and failure behavior of silicone rubber products under different loading conditions. For example, when designing the silicone rubber seals for automobile engines, FEA can simulate the mechanical properties of the seals under complex working conditions such as high temperature, high pressure, and mechanical vibration, helping engineers to optimize the shape and material parameters of the seals to ensure their good sealing performance and reliability in actual use.
The development trend of multiscale modeling and simulation technology is to achieve seamless connection and collaborative calculation between models at different scales. By establishing a cross-scale coupling algorithm, the results of molecular dynamics simulation at the atomic scale are used as input to provide parameters for the coarse-grained model at the mesoscopic scale, and then the information at the mesoscopic scale is transferred to the finite element analysis at the macroscopic scale, forming a complete multiscale simulation framework. This cross-scale simulation method can more comprehensively and accurately predict the performance of silicone rubber materials in complex environments, providing strong theoretical support for the development of high-performance and multifunctional silicone rubber materials.



MY R33 HTV phenyl silicone rubber（MePh-chains