Issue 23, 2023

Investigating structure and dynamics of unentangled poly(dimethyl-co-diphenyl)siloxane via molecular dynamics simulation

Abstract

Polysiloxane is one of the most important polymeric materials in technological use. Polydimethylsiloxane displays glass-like mechanical properties at low temperatures. Incorporation of phenyl siloxane, via copolymerization for example, improves not only the low-temperature elasticity but also enhances its performance over a wide range of temperatures. Copolymerization with the phenyl component can significantly change the microscopic properties of polysiloxanes, such as chain dynamics and relaxation. However, despite much work in the literature, the influence of such changes is still not clearly understood. In this work, we systematically study the structure and dynamics of random poly(dimethyl-co-diphenyl)siloxane via atomistic molecular dynamics simulations. As the molar ratio ϕ of the diphenyl component increases, we find that the size of the linear copolymer chain expands. At the same time, the chain-diffusivity slows down by over an order of magnitudes. The reduced diffusivity appears to be a result of a complex interplay between the structural and dynamic changes induced by phenyl substitution.

Graphical abstract: Investigating structure and dynamics of unentangled poly(dimethyl-co-diphenyl)siloxane via molecular dynamics simulation

Supplementary files

Article information

Article type
Paper
Submitted
15 Apr 2023
Accepted
26 May 2023
First published
29 May 2023

Soft Matter, 2023,19, 4265-4276

Author version available

Investigating structure and dynamics of unentangled poly(dimethyl-co-diphenyl)siloxane via molecular dynamics simulation

W. Xian, J. He, A. Maiti, A. P. Saab and Y. Li, Soft Matter, 2023, 19, 4265 DOI: 10.1039/D3SM00509G

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