Molecular Simulations and Mechanistic Analysis of the Effect of CO<sub>2</sub> Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene
Eleonora Ricci, Niki Vergadou, Georgios G. Vogiatzis, María Grazia De Angelis, Doros N. Theodorou
Abstract
. The speed-up effect caused by the swelling agent was not limited to the chain ends but affected the whole chain in a similar fashion.
Topics & Concepts
Molecular dynamicsPolystyreneThermodynamicsSorptionPolymerThermal diffusivitySwellingDiffusionChemistrySolubilityMonte Carlo methodHildebrand solubility parameterMaterials sciencePolymer chemistryPhysical chemistryComputational chemistryPhysicsOrganic chemistryComposite materialAdsorptionMathematicsStatisticsPolymer Foaming and CompositesPolymer crystallization and propertiesPhase Equilibria and Thermodynamics