In this thesis atomistic level modelling is conducted to investigate the design of an environmentally adaptable self-cleaning polymer paint coating that incorporates biomimetics to remain clean in various environmental setting. This work will be used to aid in the development of stay-clean polymer paint coating. In Chapter 1, we discuss the motivation for this project and include a concise literature review on recent discoveries in the areas of polymer surface modification and computational modelling. Additional literature reviews are included in the introductory sections of Chapters 3 and 4 pertinent to the subject matter in question. Classical molecular mechanics (force-field methods) is employed to describe the physical interactions between the surfaces and their surrounding environment, and molecular dynamics is used to obtain time-dependent and temperature-dependent properties of surface/environment systems. A detailed description of the computational techniques is included in Chapter 2. In silico nanoindentation between a contaminant particle and engineered polymer surfaces that include functionalised-surface-crosslinked and functionalised non-surface-crosslinked polyesters is included in Chapter 3. The mechanical properties of the surface are assessed by monitoring the roughness, density and morphology as the coatings respond to the approaching particle. We show that in environments where mechanical stresses are applied, deformations of the coatings significantly impact on the strength of adhesion between polymer and indenter particle. In Chapter 4 we revisit natural self-cleaning coatings in nature which use brush like formations to remain clean. We investigate the humidity induced de-swelling and swelling of PEGylated surfaces at various temperatures, and show that substrates play a significant role in the response of PEG.
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