Article

Journal of Coatings Technology and Research

, Volume 9, Issue 3, pp 279-286

First online:

Application of molecular dynamics computer simulations to evaluate polymer–solvent interactions

  • Armando Gama GoicocheaAffiliated withCentro de Investigación en Polímeros (Grupo COMEX)Departamento de Ciencias Naturales, DCNI, Universidad Autónoma Metropolitana Email author 
  • , Manuel BriseñoAffiliated withCentro de Investigación en Polímeros (Grupo COMEX)

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Abstract

In this article, systematic calculation of the radius of gyration (R g) of a block copolymer immersed in various solvents is presented. Using atomistically detailed, molecular dynamics computer simulations, we carry out the calculation of R g at different polymerization degrees, for each solvent. Our results show that, given a solvent and a polymerization degree, R g can display different values. This aspect is found to be a consequence of the spatial conformation of the constitutive blocks that make up the polymer molecule. Finally, we find that there exists a correlation between R g and the solubility parameter and that the trend in R g predicted by our calculations agrees with previous experimental results.

Keywords

Polymer solubility Solubility parameter Molecular simulation Radius of gyration