Equilibrium dynamics in networks with defects
Participating Group members : Ana West
     

Using both theory and a hybrid Monte-Carlo (MC)-Molecular Dynamics (MD) simulation technique we are exploring the long-time dynamics of high-affinity, high-specificity, transient networks assembled from purposefully mixing stoichiometrically mismatched ‘junctions’ and ‘linker’ components. The reversibility of the linker-junction bonds leads to defect migrations. The degree of stoichiometric mismatch, the topology of the junction component, and the linker properties are varied during our investigation and it is found that all influence the rate of defect migrations. The stress relaxation in these systems is believed closely related to the network rearrangements caused by the defect migrations. Our analysis sizes that relationship. The effects of the defect migrations on the network relaxation times and network viscosities are also evaluated.

When preparing our networks, the defects are quantified via variable ‘s’, the fraction of missing reactive groups relative to a perfectly matched network. In our analysis, the stress relaxation is followed using correlation functions (C(t)) constructed from the off-diagonal elements of the pressure tensor.


 



 

Relaxation dynamics in networks with loops and multiple junction binding
Participating Group members : Ana West

Using both theory and Monte-Carlo (MC) – Molecular Dynamics (MD) algorithms we explore how the rheology of stoichiometrically mismatched reversible networks changes when loops as well as single, double, and multiple bonding between the same pair of junctions are all allowed.  The topology of the networks considered vary from trivalent to heptavalent.   
 


 

 

 

>> Last modified on June 23, 2011