Molecular Dynamics Simulations of DPPC Films and Graphene Particles

Molecular Dynamics Simulations of DPPC Films and Graphene Particles

PROJECT NUMBER: 16 | AUTHOR: Philip Skeps​, Chemical and Biological Engineering

MENTOR: Joseph Samaniuk, Chemical and Biological Engineering

ABSTRACT

The purpose of this year’s research was to try and link Molecular Dynamics simulation data of DPPC to experimental data, to create an equilibrated bilayer for further modification into a monolayer, and to understand particle tracking using LAMMPS MD. During the bilayer simulations, the final structure was shown to be equilibrated by small changes in temperature and pressure during a NVE ensemble, and the area per lipid of 63 Å2 closely matched the experimental data of 63.4 Å2. During the monolayer simulations the surface tension of 44.1 mN/m deviated from the experimental surface tension (54.9 mN/m [1]) at 80 Å2 per lipid and 321 K but closely matched the well-documented simulation surface tension (43.8 mN/m [1]) for DPPC at 80 Å2 and 323 K. The MSD graph displayed Brownian motion for a graphene particle. There is a deviation from experimental surface tension in the monolayer system because monolayers are sensitive to long-range Lennard Jones interactions which are not yet implemented into LAMMPS for the CHARMM FF. The bilayer system was demonstrated to be equilibrated and therefore can be further modified into a monolayer system. The monolayer system still showed deviation, therefore long-range Lennard Jones interactions need to be implemented before insertion of the graphene sheet. Particle tracking is now better understood and can be used in future MD simulations.

PRESENTATION

AUTHOR BIOGRAPHY

Philip Skeps is a second-year undergraduate chemical engineering student at Colorado School of Mines. He has been a multiple time dean’s 4.0 GPA list receipt during 2020 and is the current captain of the Chemical Engineering Car team at Colorado School of Mines. He has an interest in bioprocess control engineering and Molecular Dynamics simulations of biological systems. He hopes to graduate with the highest honors and attend graduate school. Philip Skeps is currently doing research in the Chemical and Biological Engineering department with the Samaniuk group. His current assignment is analyzing the interactions between graphene particles and the common lung surfactant, DPPC. He hopes to continue this research and perform research similar to this in the future.