Polysiloxanes, a class of polymers with the general formula [R2SiO]n, where R can be a variety of organic groups, are renowned for their unique properties of thermal stability, low glass transition temperatures, and biocompatibility. These properties render them indispensable in a wide range of industrial and medical applications, including sealants, adhesives, and medical implants. To enhance the performance of polysiloxane-based materials and to tailor their properties for specific applications, a detailed understanding of their physical properties is essential. Traditionally, these properties are determined experimentally, which can be time-consuming and costly. Computational methods, particularly molecular simulations, offer an attractive alternative, providing a means of predicting properties under a wide range of conditions with relative ease and precision. Additionally, molecular simulation allows for microscopic understanding of the molecular mechanisms in complex behaviors of polymers, which is important for the development of novel functional polysiloxane-based materials.