(698g) Examination of the Relationships between Terminal Group Chemistry and Tribological Properties in Monolayer Films through Molecular Dynamics Screening
AIChE Annual Meeting
2019 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Modeling of Interfacial Systems
Thursday, November 14, 2019 - 1:45pm to 2:00pm
Herein, we leverage the recently developed Molecular Simulation and Design Framework (MoSDeF)  to perform molecular dynamics screening of functionalized alkylsilane monolayer films on amorphous silica substrates, placed in contact and undergoing shear. Combinations of 16 distinct terminal group chemistries are evaluated, considering the cases where (1) the two monolayer films are uniform and identical, (2) the two monolayer films are chemically distinct, but each film itself is uniform, and (3) the case where one monolayer film is composed of a mixture two different terminal groups. The breadth of the data obtained from this screening is sufficient to utilize machine learning to develop predictive models for the tribology of functionalized monolayer films and to extract information on terminal group characteristics that most influence tribology. It is observed that molecular shape most strongly influences the coefficient of friction, whereby linear and planar molecules are preferable, while charge distribution is most closely linked to adhesion .
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