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Surface
Ordering and Orientation of Fluorinated and
Semifluorinated
Alkanes on SiO2 Surfaces
Dr.
Mesfin Tsige
Research
conducted in my group is primarily focused on understanding the physics
of surfaces and interfaces at the molecular/atomic scale using
classical simulation techniques, mainly molecular dynamics simulation
technique. The physics (and also the chemistry for that matter) of
surfaces and interfaces are the most exciting but very challenging
research area of condensed matter science.
Polymer surfaces and
interfaces have recently attracted a lot of attention from both
theorists and experimentalists due to their potential applications in
diverse areas ranging from telecommunication to biotechnology. On a
fundamental level, understanding the behavior of polymer chains in the
vicinity of surfaces and interfaces itself is of great importance and
current research trends indicate that to be the main focus of polymer
science in the 21st century. On a technological level, future
nano-technological devices will be mainly composed of materials of
differing properties that behave differently when brought together as a
whole due to interfacial effects. A molecular or atomistic level
understanding of surface/interface properties is thus essential to
manipulate relevant surface/interface properties for numerous
applications. Simulations are now making important contributions in
understanding interfacial problems. Starting from models which have
been developed and validated for bulk polymers it is now possible to
treat interfaces. The main focus of our study will be to understand (1)
how the structural and thermodynamic properties of a polymer melt
change at an interface compared to bulk?, (2) how the structural,
thermodynamic, and energetic properties of a polymer melt change at the
interface as a function of chain length, temperature, and substrate
type?
REU students will use
molecular dynamics simulation technique to understand the ordering of
perfluorinated alkanes next to hydroxylated silicon dioxide substrates.
The motivation of this study is due to the great promise of fluorinated
alkanes for application in areas like nanotechnology. Predicting the
surface properties of fluorinated materials before their synthesis can
provide the means to tailor their surface properties for a specific
application. In the process REU students will have the opportunity to
understand, modify, and use the most commonly used Molecular Dynamics
simulation code called LAMMPS.
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