(389af) Computational Studies of Network Morphologies in Soft Materials

Soft materials with connected, network morphologies often have enhanced mechanical and transport properties that are desired for different applications. Connected networks of hydrophilic domains in ionomer membranes allow ions to diffuse more quickly than they would without a network of hydrophilic domains. The formation of fibrillar networks of collagen give rise to enhanced mechanical properties that provide structural support to the body’s tissues, and fibrillar networks of methylcellulose act as a thickener and stabilizer for food processing applications. In this poster, we discuss our findings from computational studies of the effect of molecular design on the network structure in three different soft matter systems exhibiting network morphologies. We show the results of molecular dynamics simulations demonstrating the effects of solvent quality on the self-assembly of collagen-like peptides into fibrillar networks.¹ Next, we highlight the effect of varying ionomer design on the structure of the hydrophilic domains that permit ion transport,² as well as a fast method utilizing Gaussian random fields to create 3D reconstructions of the hydrophilic domains from experimental small-angle scattering data.³ Lastly, we show our development of a coarse-grained molecular model for methylcellulose and its use to explore the effects of methyl substitution pattern on the gel temperature and fibril structure in aqueous methylcellulose gels.⁴

[1] Taylor, P. A.; Kronenberger, S.; Kloxin, A. M.; Jayaraman, A. Effects of Solvent Conditions on the Self-Assembly of Heterotrimeric Collagen-like Peptide (CLP) Triple Helices: A Coarse-Grained Simulation Study. Soft Matter 2023, 19 (26), 4939–4953.

[2] Madinya, J. J.; Kronenberger, S.; Gould, B.; Peterson, C.; Jayaraman, A. Connecting Features of Ionomer Scattering Profiles to the Real-Space Structural Features of Ionomer Domains. Macromolecules 2024, 57 (16), 8223–8239.

[3] Kronenberger, S.; Gupta, N.; Gould, B.; Peterson, C.; Jayaraman, A. Random Field Reconstruction of Three-Phase Polymer Structures with Anisotropy from 2D-Small-Angle Scattering Data. Soft Matter 2024, 20 (42), 8493–8504.

[4] Kronenberger, S.; Jayaraman, A. Effect of Methylcellulose Chain Design on Gelation and Fibril Structure using Coarse-Grained Modeling. (submitted)