Molecular Dynamics Simulation with 2D Materials

PROJECT NUMBER: 6

AUTHOR: Ronghua (Andy) Bei, Chemical and Biological Engineering

MENTOR: Joseph Samaniuk, Chemical and Biological Engineering | MENTOR: David Goggin, Chemical and Biological Engineering |

ABSTRACT

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Understanding the dynamics of particles at fluid-fluid interfaces has attracted considerable research interest over the past several decades as fluid interfaces create an environment where monolayer thin films can be assembled through a ‘bottom-up’ approach. For example, fluid-fluid interfaces have been used to manufacture highly transparent and electrically conductive thin films of graphene flakes as it has been shown that graphene flakes are thermodynamically favorable at the interface between two immiscible fluids. However, the dynamics of film formation and the interactions between graphene flakes are currently not understood. Furthermore, it has proven difficult to isolate and experimentally probe the dynamics of pristine monolayer graphene flakes at fluid-fluid interfaces. This study aims to address this gap by using computational simulations, which have been shown to reliably estimate real-world experimental scenarios. Molecular dynamics simulations were employed to investigate the lateral interactions and stacking dynamics of mono-layer graphene at a vapor-water interface. To explain the results, a theory was proposed to connect graphene interaction to surface deformation. In addition, Adaptive Biasing Force (ABF) simulations were used to render potential of mean force profiles and verify the proposed theory. Ultimately, this study offers a new perspective into the investigation of interactions between interfacially-bound particles.

VISUAL PRESENTATION

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AUTHOR BIOGRAPHY

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Ronghua (Andy) Bei is a senior in chemical engineering with a minor in computer science. He has been working with Dr. Joseph Samaniuk in CBE since freshman year. The Samaniuk Lab is an experimental lab in rheology and interface sciences, and Andy makes his contribution by performing molecular dynamics simulations through high-performance computing in LAMMPS, Large-scale Atomic/Molecular Massively Parallel Simulator, to facilitate the understanding on experimental observations. Andy is interested in applying computational techniques to chemical engineering. Upon graduation, he will be pursuing a master’s degree in ChemE Practice at MIT.

Sponsored by Phillips 66