title: Computer simulations of thermo-sensitive microgels: quantitative comparison with experimental swelling data.
abstract: In this work, a quantitative comparison between experimental swelling data of thermo-sensitive microgels and computer simulation results obtained from a coarse-grained model of polyelectrolyte network and the primitive model of electrolyte is carried out. Polymer-polymer hydrophobic forces are considered in the model through a solvent-mediated interaction potential whose depth increases with temperature. The qualitative agreement between simulation and experiment is very good. In particular, our simulations predict a gradual shrinkage with temperature, which is actually observed for the microgels studied in this survey. In addition, the model can explain the swelling behavior for different contents of ionizable groups without requiring changes in the hydrophobic parameters. Our work also reveals that the abruptness of the shrinkage of charged gels is considerably conditioned by the number of monomeric units per chain. The swelling data are also analyzed with the Flory-Rhener theory, confirming some limitations of this classical formalism.
authors: Departamento de Física, Escuela Politécnica Superior de Linares, Universidad de Jaén, 23700, Linares, Jaén, Spain. mquesada@ujaen.es
authors: Manuel
authors: M
authors: Quesada-Pérez
authors: Jose
authors: J
authors: Ramos
authors: Jacqueline
authors: J
authors: Forcada
authors: Alberto
authors: A
authors: Martín-Molina
mesh_terms: D003198:Computer Simulation; D005782:Gels; D006863:Hydrogen-Ion Concentration; D011108:Polymers / Q000737:chemistry; D013696:Temperature
chemical_list: D005782:Gels; D011108:Polymers