Effect of increasing the number of amino groups in the solubility of Copolysiloxanes using dissipative particle dynamics

ABSTRACT

In this work, the effect of increasing the number of amino groups in a copolysiloxane poly dimethyl-A-1,1′, dimethylpropylnaminemethylsiloxane is studied by numerical simulations. The goal is the prediction of the impact made by these groups in their solubility properties as functions of the type of solvent so that the choice of polymer/solvent can be optimised for various applications. Two polysiloxanes that are relevant: polydimethylsiloxane and polymethyilhydrogenosiloxane are studied as well. The simulations of these systems are performed using the dissipative particle dynamics model. The information on the properties is derived from density profiles, radii of gyration, second virial coefficients, and radial distribution functions for each system. The interactions of polymers in solvents of different quality (ethanol, toluene, water) are analysed in detail. An increase in the polymer’s solubility is observed as the number of amino groups is increased in toluene. Similar behaviour is found in good solvents for PDMS and PMHiS.

KEYWORDS:

• Dissipative particle dynamics (DPD)
• Polydimethylsiloxane
• Polymethylhydrogenosiloxane
• solvent quality

Acknowledgments

We would like to thank Adan Bazan for technical support. The Laboratorio Nacional de Caracterización de Propiedades Fisicoquímicas y Estructura Molecular Supercómputo Universidad de Guanajuato is gratefully acknowledged for the generous allocation of computer time for the simulations.

Disclosure statement

No potential conflict of interest was reported by the author(s).