Solvent effects on polymer dynamics and structure are investigated using a mesoscopic solvent model that accounts for hydrodynamic interactions among the polymer beads. The simulation method combines molecular dynamics of the polymer chain, interacting with the solvent molecules through intermolecular forces, with mesoscopic multiparticle collision dynamics for the solvent molecules. Changes in...

Two significant advances are reported for solvent-based self-healing of epoxy materials. First, an autonomic system yielding complete recovery of fracture toughness after crack propagation was achieved by embeddingmicrocapsules containing amixture of epoxy monomer and solvent into an epoxy matrix. Healing with epoxy-solvent microcapsules is superior to capsules that contain solvent alone, and m...

A coarse-grained model for molecular dynamics simulations of polymer solutions with variable solvent quality is proposed. This model allows solvent quality to be varied over the whole range from very poor to very good solvent conditions by varying a single parameter. The model has several advantages. All interactions are short ranged and repulsive, making the model very computationally efficien...

Polyglycerols are a class of multifunctional polymers obtained from the polymerization glycidol and its derivatives. Unlike poly(ethylene glycol) (PEG), which is most common polyether, polyglycerols can exhibit many functionalities on their side chains be renewable resources, mainly glycerol. Hereby, this study will focus glycidyl carbamates, new monomers readily available glycerol carbonate, c...

The temperature dependence of the solvent reorganization energy for intramolecular electron transfer (ET) in acetonitrile is measured experimentally and calculated theoretically. The Stokes shifts for the charge transfer, optical transitions of (tetrahydro-4H-thiopyran-4-ylidene)propanedinitrile indicate that the solvent reorganization energy for ET decreases with temperature, whereas dielectri...