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.

Development of a transferable coarse-grained model of polydimethylsiloxane

Sonia Cambiaso;Giulia Rossi;Davide Bochicchio
2022-01-01

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.
File in questo prodotto:
File Dimensione Formato  
CambiasoSoftMatt22_CG_PDMS.pdf

accesso aperto

Tipologia: Documento in versione editoriale
Dimensione 1.63 MB
Formato Adobe PDF
1.63 MB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11567/1100015
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 1
  • ???jsp.display-item.citation.isi??? 2
social impact