reu in physics at howard university raman spectroscopy, comsol multiphysics and molecular dynamics...
TRANSCRIPT
REU in Physics at Howard University
Raman Spectroscopy, COMSOL Multiphysics and Molecular Dynamics Simulation Studies of
Tungsten Oxide (WO3) as a Potential Metal-Oxide Gas SensorLarkin Sayre
Metal-Oxide Gas Sensors (MOGS)
• The basic principle
• The conductivities of metal oxides change when they undergo reversible reactions with the gases we are trying to detect
• This conductivity change can be measured and used to identify the gases present
• 4 components of MOGS: gas sensing material, substrate, electrodes, heater.
• Applications:
• Environmental – gases associated with climate change
• Safety – sensing harmful gases - NOx
Overview of the projectMain goal: Look at behavior of WO3 and its interaction
with NOx
3 main aspects of my project:•Raman Spectroscopy – the molecular
structure of WO3
•COMSOL modelling – the macro side
• LAMMPS simulations – the nano side
What is Raman Spectroscopy?
The basic principle:
A laser is directed towards the molecule and the scattered light is detected and interpreted.
Key points:
• Rayleigh Scattering
• Raman Scattering
• Equipment
• Thermo-Scientific DXR SmartRaman Spectrometer
• Interpretation of the spectra produced
Using the Equipment - Procedure
• The sensors must first be calibrated
• The sample is placed in a plastic holder
• Short test iterations to ensure laser is hitting the sample
Silicon substrate
Top view
LaserWO3 deposit
Analyzing the Spectrum
Examples of peak assignments:
• Peaks at 1002, 1602, 1583 and 620 cm-1 correspond to benzene ring vibrations
• 1002 – “ring breathing mode”
• 2800-3100 – C-H stretching vibrations
Sample of polystyrene used
Units are “wavenumber” – 1/wavelength
Effect of heating on the Raman Spectrum of WO3
Raman spectra increasing temperature from 30 Celcius to 190 Celcius.
Raman spectra decreasing temperature from 190 Celcius to 30 Celcius
Using COMSOL Multiphysics to model Metal Oxide on Silicon Substrate
Results
My model outputs plots for:• Temperature• Electric Potential• Isothermal Contours
LAMMPS and Molecular Dynamics Simulation
• Large-scale Atomic/Molecular Massively Parallel Simulator
• LAMMPS is a program that carries out molecular dynamics simulations
• It predicts how the system of atoms will behave using classical mechanics approximations (Newton’s Equations of Motion)
• How does molecular dynamics relate to research using Raman Spectroscopy?
• Simulating the vibrational modes of the molecules
• Using trajectories to model Raman spectrum
LAMMPS Citation: S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995), http://lammps.sandia.gov/
Visualizing the resultsVMD – Visual Molecular Dynamics
ConclusionWhere do I go from here?
• Continue to improve my LAMMPS and COMSOL models
• COMSOL workshop in Greenbelt July 8th
• Carry out exposures of WO3 to NO and investigate effect on Raman Spectrum
• Continue to Investigate behavior of WO3
Acknowledgements
• Raul Garcia and Daniel Casimir
• Professor Misra
• NSF for REU funding