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Understanding Squeezing and Shear Behaviors of Liquid Films in Confined Geometry through Computational Simulations Open Access

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The main aim of this dissertation is to investigate the highly technologically relevant yet poorly understood mechanical behaviors of liquid film in confined geometry by means of atomic scale simulations. The goal is to target several controversial issues in the surface force experimental findings, which would represent a significant advance in our fundamental understanding of the physics of nanoconfinement.This dissertation focuses on two major research components (1) To establish an advanced computational framework that incorporates a driven dynamics algorithm for the simulation of quasi-static and dynamic force measurement procedure and a liquid-vapor molecular dynamics (LVMD) simulation approach to mimic the thermodynamic environment in surface force measurement with realistic molecular models for the liquid films and solid surfaces, and (2) to use the established computational tool to study the nature of the mechanical response of confined molecular films in static and dynamic AFM and SFA.The dissertation is structured in seven chapters: (1) Introduction; (2) Force Fields and Simulation Methods; (3) Fully Atomistic Molecular Dynamics Simulations of Solvation Force of OMCTS Molecules in Atomic Force Microscopy; (4) Fully Atomistic Molecular Dynamics Simulations of Solvation Force of Dodecane Chain Molecules in Atomic Force Microscopy; (5) Contact Stiffness and Damping of Liquid Films in Dynamic Atomic Force Microscope. (6) Fully Atomistic Molecular Dynamics Simulations of Stick-Slip Friction in Boundary Lubrication; (7) Summary and future works.

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