I³MS - Iacovella Seminar
Prof. Chris Iacovella, Ph.D. - Improved Computational Models via Synthesis Mimetic Simulation: Applications to Nano Confined Systems
Chemical and Biomolecular Engineering, Vanderbilt University
It is not uncommon to create simplified/idealized models of systems in order to make them more computationally tractable for simulation. In the context of nano confined lubricating systems, these simplifications often include reducing system size, eliminating defects and contaminants, ignoring reactions, and not considering the processing steps used to synthesize the system of interest. In many cases, these simplifications are beneficial, enabling the underlying behavior to be more clearly identified and trends to be established. However, non-ideality of these systems may play a key role in dictating the properties of the equivalent experimental systems, creating a disconnect between simulation and experiment. This talk is focused on the development of a "synthesis mimetic simulation" (SMS) protocol, designed to mimic the key effects of processing during the production of alkyl-silane monolayers attached to amorphous silica substrates. Here, a combined classical/reactive molecular dynamics MD approach is employed and used to develop more representative models. This approach is used to identify the role of non-ideality on the properties performance of monolayer-based nano-scale lubricants. The SMS approach present herein is general and can be applied to a host of systems to provide a stronger link between simulation and experiment.