Study of Polymer-Solvent Interactions of Complex Polysiloxanes Using Dissipative Particle Dynamics

Abstract

The mesoscopic modeling of three polysiloxanes in solution is reported in this work, with the purpose of predicting their physicochemical properties as functions of the quality of the solvent, so that a judicious choice of polymer/solvent can be made for various applications.The polymers studied were the following polysiloxanes: polydimethylsiloxane (PDMS), polysiloxane with a bulky alkyl side group (PMHS) and a siloxane copolymer with a hydrophilic polar side group (P2DMPAS). The model used and solved through numerical simulations is the one known as dissipative particle dynamics. Density profiles and radial distribution functions were calculated for each system. We analyzed how the polymers behave in the presence of solvents of varying quality and compared their behavior with experimental data. We observed that we could replicate the behavior in good solvents for PDMS and PMHS. We also observed in the simulation box the formation of pseudo-micelles for P2DMPAS.

Nucleation and growth of gold nanoparticles in the presence of different surfactants. A dissipative particle dynamics study

“…DPD combines CG models with Molecular Dynamics (MD) and Monte Carlo (MC) algorithm 23 , 24 . It has been used to study, among others, soft matter 25 , complex fluids 26 , lipid bilayers 27 , 28 , polymers 29 , proteins 30 , 31 and colloidal systems 32 . Our group has been working with DPD to study the properties of different colloidal systems 33 – 36 and lipid bilayers 37 .…”