Modeling of Si-Containing Polymers

This chapter focuses on the use of molecular simulations to study the basis of both permeability and solubility of both polymers containing silicon atoms in the main‐chain and those that contain silicon atoms in the side‐chains. The prominent members of these groups are polysiloxanes, especially polydimethylsiloxane (PDMS), and substituted poly‐acetylenes, such as poly[1‐(trimethylsilyl)‐1‐propyne] (PTMSP). The chapter considers studies of polymers with silicon in the main chain, including poly‐siloxanes, polysilanes, and silalkylene polymers, and those with silicon in the side groups, including poly(vinyl trimethylsilane) (PVTMS) and PTMSP. The chapter reviews studies using molecular simulations and focusing on Si‐containing polymers for gas separation. The focus of these studies was polymers with silicone backbones and those with Si‐containing substituent groups, PVTMS and PTMSP. Molecular dynamics and Monte Carlo simulations have been useful tools with which to understand how structure affects the diffusion and solubility of small molecules in these polymers.