12 research outputs found
Viscosity of a Room Temperature Ionic Liquid: Predictions from Nonequilibrium and Equilibrium Molecular Dynamics Simulations
Structure of Chlorotrifluoroethylene/Vinylidene Fluoride Random Copolymers and Homopolymers by Molecular Dynamics Simulations
Secular variation in aerosol transparency of the atmosphere as the possible link between long-term variations in solar activity and climate
Variations in Wind Speed and Air Temperature in the Surface Layer during Blowing Snow Analyzed from Empirical Data
Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers
International audienceWe report a multiscale modeling approach to study static and dynamical properties of polymer melts at large time and length scales. We use a bottom-up approach consisting of deriving coarse-grained models from an atomistic description of the polymer melt. We use the iterative Boltzmann inversion (IBI) procedure and a pressure-correction function to map the thermodynamic conditions of the atomistic configurations. The coarse-grained models are incorporated in the dissipative particle dynamics (DPD) method. The thermodynamic, structural, and dynamical properties of the cis-1,4-polybutadiene melt are very well reproduced by the coarse-grained DPD models with a significative computational gain. We complete this study by addressing the challenging question of the investigation of the shear modulus evolution. As expected from experiments, the stress correlation functions show behaviors that are dependent on the molecular weights defining unentangled and weakly entangled polymer melts