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인용수 3
·2025
Elasticity of Swollen and Folded Polyacrylamide Hydrogel Using the MARTINI Coarse-Grained Model
Seunghyok Rho, Heeyuen Koh, Ji Woong Yu, Hye Been Koo, Sebin Kim, Je‐Yeon Jung, E. Jung, Chongyong Nam, Jae Young Lee, Kyounghwa Jeon, Jae‐Byum Chang, Do‐Nyun Kim, Won Bo Lee
IF 8.2ACS Applied Materials & Interfaces
초록

One of the key advantages of using a hydrogel is its superb control over elasticity obtained through variations of constituent polymer and water. The underlying molecular nature of a hydrogel is a fundamental origin of hydrogel mechanics. In this article, we report a Polyacrylamide (PAAm)-based hydrogel model using the MARTINI coarse-grained (CG) force field. The MARTINI hydrogel is molecularly developed through Iterative Boltzmann inversion (IBI) using all-atom molecular dynamics (AAMD), and its quality is evaluated through the experimental realization of the target hydrogel. The developed model offers a mechanically high-fidelity CG hydrogel that can access large-scale water-containing hydrogel behavior, which is difficult to explore through AAMD in practical time. With the modeled hydrogel, we reveal that the polymer conformation modulates the elasticity of the hydrogel from a folded state to a swollen state, confirmed by the Panyukov model. The results provide a robust bridge for linking the polymer conformations and alignment to their bulk deformation, enabling the multifaceted and material-specific predictions required for hydrogel applications.

키워드
PolyacrylamideMaterials scienceElasticity (physics)Self-healing hydrogelsPolymerRheologyMolecular dynamicsComposite materialNanotechnologyPolymer chemistry
타입
article
IF / 인용수
8.2 / 3
게재 연도
2025