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Mechanical Properties of the Poly (HEMA-co-NVP) Hydrogel: Molecular Dynamics Simulation Approach

Seung Soon Jang1, Seung Geol Lee2, Giuseppe Brunello1, David Bucknall3, and Hannah Lee3. (1) School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive, Love Building, Atlanta, GA 30332-0245, (2) School of Polymer, Textile and Fiber Engineering, Georgia Institute of Technology, 801 Ferst Drive, MRDC1, Atlanta, GA 30332-0295, (3) Polymer, Textile, and Fiber Engineering, Georgia Institute of Technology, 801 Ferst Drive, MRDC1, Atlanta, GA 30332-0295

Poly (hydroxyethyl methacrylate-co-N-vinyl-2-pyrrolidone), poly(HEMA-co-NVP) is a well-balanced biomaterial that has high hydrophilicity and less toxicity on the support of proper mechanical strength. In this study, we investigated the mechanical and transport properties of poly(HEMA-co-NVP) using fully-atomistic molecular dynamics simulation. After equilibrating the poly(HEMA-co-NVP) network structure in the presence or absence of water, we deformed the systems by applying the uniaxial compression mode up to 80 % in our 2-ns MD simulation. In comparison to the reference system consisting of only linear chains in the absence of crosslinking point, the crosslinked poly(HEMA-co-NVP) network shows higher level of stress as a function of strain. We also investigated the effect of monomeric sequence consisting of HEMA and NVP on the mechanical property of the hydrogel by comparing the random sequence and blocky sequence. Interestingly, the system with the random sequence showed higher stress than that with the blocky sequence. We will discuss the structural aspects affecting the mechanical properties.