Interfacial Adhesion and Deformation Mechanisms in Hard and Soft Materials using Molecular Dynamics

Navabi, Arvand

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Interfacial Adhesion and Deformation Mechanisms in Hard and Soft Materials using Molecular Dynamics

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Interfacial phenomenon between hard and soft materials is a ubiquitous problem in materials science and engineering. Here, the contact and adhesion between three types of interfaces in cold spray additive manufacturing of aluminum and titanium, and in receptor-ligand docking in targeted drug delivery of triple-negative breast cancer are studied. In the first problem, we investigate the contact-induced deformation and cracking due to the impact of aluminum powder particles with nanoscale oxide layers and similar substrates with nanoscale oxide layers. The powder impacts are shown to result in localized splat deformation and heating, along with the cracking of the oxide layers that expose metallic surfaces to high temperature surface contacts, at temperatures above the recrystallization temperature for aluminum/6061 Al, that can give rise to bonding and mechanical interlocking. Lastly, experimental, and computational studies of the adhesion of triptorelin-conjugated PEG-coated biosynthesized gold nanoparticles (GNP-PEG-TRP) to triple-negative breast cancer (TNBC) cells are carried out to reveal insights into the effects of receptor density, molecular configuration, and receptor-ligand docking characteristics on the interactions of triptorelin-functionalized PEG-coated gold nanoparticles with TNBC. The adhesion is studied using the molecular dynamics (MD) simulations and compared with the Atomic Force Microscopy (AFM) experiments. A three to nine-fold increase in the adhesion is predicted between triptorelin-functionalized PEG-coated gold nanoparticles and TNBC cells. The implications of the results are then discussed for each study.

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