These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: A molecular dynamics simulation study on polymer networks of end-linked flexible or rigid chains.
    Author: Hosono N, Masubuchi Y, Furukawa H, Watanabe T.
    Journal: J Chem Phys; 2007 Oct 28; 127(16):164905. PubMed ID: 17979392.
    Abstract:
    The differences in formation and structural properties of polymer networks consisting of end-linked flexible or rigid chains were studied by molecular dynamics simulation. Networks were formed from monodisperse, linear, short, flexible or rigid chains with functional end groups and a stoichiometric ratio of trifunctional cross-linkers. The rigid chains had a rodlike shape defined by an angle potential, while the flexible chains had no angle potential. In order to understand the influence of chain rigidity, all parameters of precursor chains (length, reactivity, bond potential, nonbonding potential) were the same, with the exception of the angle potential. The system density rho, corresponding to the concentration of monomer in solvent, was varied from 0.01 to 0.11. Different network structures resulting from the different processes of network formation were observed. Simulations showed that the flexible chains created an inhomogeneous network on a large scale via microgel cluster formation, in agreement with experimental observations, whereas the rigid chains rapidly created a homogeneous network in the entire system volume without first generating microgel clusters, with the additional difference that they gave rise to mutually interpenetrating networks at the local scale.
    [Abstract] [Full Text] [Related] [New Search]