Development of a transferable coarse-grained model of polydimethylsiloxane

Publication category: Article

Publication date: October 7, 2022

Authors: Sonia Cambiaso, Fabio Rasera, Giulia Rossi, Davide Bochicchio

Abstract: Polydimethylsiloxane (PDMS) is a popular silicon-based polymer with advanced applications in microfluidics and nanocomposites. The slow dynamics of polymer chains in such complex systems hinders molecular dynamics investigations based on all atom force fields. This limitation can be overcome by exploiting finely tuned coarse-grained (CG) models. This paper develops a transferable CG model of PDMS, compatible with the recent Martini 3 force field, using structural and thermodynamic properties as targets in the parametrization, including a vast set of experimental free energies of transfer. We validate the model transferability by reproducing the correct scaling laws for the PDMS gyration radius in the melt and good and bad solvents. We successfully test the model by reproducing the wetting behavior of water and acetonitrile on PDMS and the phase behavior of a PDMS–peptide triblock copolymer system. This work sets the stage for computational studies involving the interaction between PDMS and many synthetic and biological molecules modeled within the Martini framework.

Click here to read the full paper

Previous
Previous

Life cycle thinking and safe-and-sustainable-by-design approaches for the battery innovation landscape

Next
Next

Socio-Economic Life Cycle-Based Framework for Safe and Sustainable Design of Engineered Nanomaterials and Nano-Enabled Products