Atomistic modeling of polyethylene glycol at various molecular weights to determine their mechanical properties




Martinez, Marissa Aurora

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The incorporation of poly(ethylene glycol) (PEG)-based hydrogels for biomedical applications has risen in appeal due to their highly adaptive properties based on molecular weight (MW). However, rapid computational determination of their mechanical properties is still lacking, which would aid in the reduction of cost and time involved in design, formulation, and experimental testing of these hydrogels. This work presents a robust strategy for determining the mechanical properties of PEG for hydrogels at various MWs by applying atomistic modeling principles. The atomistic simulations are performed using commercial software MedeA. In this work, polymers have been modeled at MWs ranging from 100 Da - 2,000 Da, and the Young’s, bulk, and shear moduli, and resulting glass transition temperatures of a variety of polymers were determined. Furthermore, a comparison in modeling time based on MW was documented. It was determined that the method used to model this range of MWs did not have an effect on the elastic moduli. Additionally, the MW and modeling time had a positive correlation, and the glass transition temperature was computed to be ~290K for all of the polymers. Overall, these findings promote the use of computational modeling of polymers for hydrogels for determination of properties and initial screening prior to experimental investigations.


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