[16p-W2_402-1~17] 12.6 Nanobiotechnology

5:30 PM - 5:45 PM JST(8:30 AM - 8:45 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[16p-W2_402-15] Prediction of Molecular Diffusion in Hydrogels via Multiscale Analysis

〇MISA YAMAJI¹, RIKU TAKAHASHI¹, SHOGO HIMORI¹, AYA TANAKA¹ (1.NTT BRL/BMC)

Keywords:

hydrogel

Biocompatible hydrogels are widely used as materials for micro-physiological systems (MPS). However, to reproduce the pericellular transport environment on a device, it is essential to quantitatively characterize molecular transport properties within the gel and the time-dependent concentration distribution. Conventional CFD approaches have limited ability to reproduce diffusion behavior because molecular interactions are simplified. In this study, we developed a multiscale method that evaluates diffusion coefficients and intermolecular interactions using molecular dynamics (MD) simulations and integrates them into finite element method (FEM)-based CFD. Focusing on the diffusion of Rhodamine B in polyacrylamide (PAAm) and Gelatin Methacryloyl (GelMA), experiments confirmed that the diffusion coefficient in PAAm is approximately ten times larger than that in GelMA, which was attributed to differences in mesh structure and solute–hydrogel interactions. By incorporating MD-derived parameters into CFD, we predicted interfacial concentration profiles, which showed good agreement with experimentally obtained concentration distributions, demonstrating the effectiveness of the proposed approach.