Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 106, Issue -, Pages -Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2021.107915
Keywords
Epoxy-based hydrogel; Biomaterials; Atomistic MD simulation; Gibbs dividing surface; Swelling behavior; Surface roughness
Categories
Funding
- National Science Foundation's Partnerships for Research and Education in Materials (PREM) [1826886]
- Extreme Science and Engineering Discovery Environment (XSEDE) under National Science Foundation [OCI-1053575, DMR110088]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1826886] Funding Source: National Science Foundation
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Hydrogels, especially epoxy-based ones, play a crucial role in biomedical applications due to their high hydrophilicity and biocompatibility. Understanding the behavior of water at the water/hydrogel interface and the network structure of hydrogels can provide valuable insights for optimizing design strategies in biomedical engineering.
Biomaterials play a crucial role in tissue engineering as a functional replacement, regenerative medicines, supportive scaffold for guided tissue growth, and drug delivery devices. The term biomaterial refers to metals, ceramics, and polymers account for the vast majority. In the case of polymers, hydrogels have emerged as active materials for an immense variety of applications. Epoxy-based hydrogels possess a unique network structure that enables very high levels of hydrophilicity and biocompatibility. Hydrogel such as Medipacs Epoxy Polymers (MEPs) models were constructed to understand water's behavior at the water/hydrogel interface and hydrogel network. We computed the Gibbs dividing surface (GDS) to define the MEP/water interface, and all the physicochemical properties were computed based on GDS. We calculated the radial distribution function (RDF), the 2D surface roughness of the immersed MEPs. RDF analysis confirmed that the first hydration shell is at a distance of 1.86 & Aring;, and most of the water molecules are near the hydroxyl group of the MEPs network. Hydrogen bonds (H-bonds) analysis was performed, and the observation suggested that the disruption of the H-bonds between MEP chains leads to an increase in the polymer matrix's void spaces. These void spaces are filled with diffused water molecules, leading to swelling of the MEP hydrogel. The swelling parameter was estimated from the fitted curve of the yz-lattice of the simulation cell. The MEP/water interface simulation results provide insightful information regarding the design strategy of epoxy-based hydrogel and other hydrogels vital for biomedical applications. (c) 2021 Elsevier Inc. All rights reserved.
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