Molecular Dynamics Simulations of Poly(dimethylsiloxane) Elasticity

Abstract

Cross-linked polymers have unique and advantageous properties due to the infinite elastic chains. Poly(dimethylsiloxane) (PDMS) belongs into a group of non-toxic, relatively inert and highly elastic polymers (elastomers). In addition, this material is easy to fabricate and has favorable optical and mechanical properties, and it is widely used in fiber optics. Based on testing three different simulation techniques for getting closer insight into the structural background of physical properties of PDMS resin, the molecular dynamics method is chosen. The main topic of this paper is an analysis of relationship between the PDMS cross-linking level and its elasticity. The calculations are performed within the Materials Studio (MS) simulation environment (Biovia Software Inc. USA) using molecular dynamics (MD) theory implemented in MS Forcite Plus module. The obtained results are compared with the newest experimental data available for real PDMS materials.

Hydrogen bond-dominated polybenzimidazole semi-interpenetrating network membranes for alkaline water electrolysis

“…The PBI/TPPR mass ratio was ∼1.67 : 1. Geometry optimizations and MD simulations were performed using the Forcite Plus module 37 and the COMPASSII 38 force field. NPT MD simulations were conducted at 80 °C (Nosé thermostat 39,40 ) and standard atmospheric pressure (Berendsen barostat 41 ), with a time step of 1 fs.…”