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Multi-Scale Modeling Of Polymeric Materials: An Atomistic And Coarse-Grained Molecular Dynamics Study, Qifei Wang
Multi-Scale Modeling Of Polymeric Materials: An Atomistic And Coarse-Grained Molecular Dynamics Study, Qifei Wang
Doctoral Dissertations
Computational study of the structural, thermodynamic and transport properties of polymeric materials at equilibrium requires multi-scale modeling techniques due to processes occurring across a broad spectrum of time and length scales. Classical molecular-level simulation, such as Molecular Dynamics (MD), has proved very useful in the study of polymeric oligomers or short chains. However, there is a strong, nonlinear dependence of relaxation time with respect to chain length that requires the use of less computationally demanding techniques to describe the behavior of longer chains. As one of the mesoscale modeling techniques, Coarse-grained (CG) procedure has been developed recently to extend the …
Roles Of Polymer Crosslinking Density And Crystallinity In Regulating Surface Characteristics And Pre-Osteoblastic Mc3t3 Cell Behavior, Kan Wang
Doctoral Dissertations
This dissertation presents material design strategies to investigate cell-biomaterial interactions on specific biocompatible polymers and polymer blends by using mouse pre-osteoblastic MC3T3 cells aiming for potential applications in bone tissue engineering. Chapter 1 reviews some related background knowledge including polymeric biomaterials for tissue engineering, cell-biomaterial interaction, synthetic photo-crosslinkable and degradable polymers, and the effect of surface features on osteoblast cell responses. Chapter 2 presents photo-crosslinkable composites of poly(propylene fumarate) (PPF), an injectable and biodegradable polyester, and methacryl-polyhedral oligomeric silsesquioxane (mPOSS), which has eight methacryl groups tethered with a cage-like hybrid inorganic-organic nanostructure, for bone tissue engineering applications. Blending mPOSS with …