A novel approach to analyze the rheological properties of hydrogels with network structure simulation

Rheological properties of hydrogel materials are highly related to the molecular structure of polymeric randomly crosslinked or supramolecular gel networks. The numerical simulation in this paper is focusing on a static picture of the network percolation and defects at a larger scale. In order to predict G (the storage modulus in shear) properly, it is important to obtaining an accurate value of the effective number of network points per unit volume n. A 3D computer model, which includes ten thousand to several hundred thousand polymer chains, has been developed to study the network of the polymer structure; especially to focus on quantitative analysis of network percolation threshold and local defects. The algorithm has successfully found network percolation and identified different types of network defects as expected. Values of shear modulus are estimated from simulation results and compared with rheological measurement and theoretical calculation, which serve as a guidance to better understand the links between shear modulus and rheological percolation.