Fig. 2: Network structure and dynamics of PVA/PHEAA hydrogels. | npj Computational Materials

Fig. 2: Network structure and dynamics of PVA/PHEAA hydrogels.

From: Development of a radical polymerization algorithm for molecular dynamics simulations of antifreezing hydrogels with double-network structures

Fig. 2

a Representative MD snapshots of the EGINA crosslinked PVA/PHEAA hydrogels with 73 wt% at −20 °C (top) and 25 °C (bottom). PVA, PHEAA, and EGINA are characterized by blue CPK, red sphere, and yellow sphere, respectively. The figures do not display the pedant groups of PHEAA. b Probability distribution of network-based root mean square fluctuations (RMSFs) for the PVA (top) and PHEAA (bottom) networks. RMSF values are calculated based on the carbon atoms in the backbone of the two networks (C4 in PVA and C13 in PHEAA). c The number of hydrogen bonds between polymer networks across different temperatures and water contents. The data in (b) and (c) were obtained from the last 500-ns MD trajectories.

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