References: Acknowledgments:
Undergraduate Category: Engineering and Technology Degree Level: Candidates for BS in Chemical Engineering Abstract ID# 1258
Combatting Climate Change Through the Technology of Today Patrick Hanbury, Scott Sherman, Patrick Walsh
Abstract
Introduction: Reaction Mechanism Generator (RMG) software expands a core reaction network using a rate-based approach [1], taking chemical knowledge in the form of reaction family rate rules and group additivity values, to create a kinetic model for any given starting species and reactor conditions
References: •
Shen, H. S., Steinberg, J., Vanderover, J., & Oehlschlaeger, M. A. (2009). A Shock Tube Study of the Ignition of n-Heptane, nDecane, n-Dodecane, and n-Tetradecane at Elevated Pressures. Energy & Fuels Energy Fuels, 23(5), 2482-2489.
•
Gao, C. W., Allen, J. W., Green, W. H., & West, R. H. (2016). Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms. Computer Physics Communications.
•
Zhukov, V. P., Sechenov, V. A., & Starikovskii, A. Y. (2008). Autoignition of n-decane at high pressure.Combustion and Flame, 153(1-2), 130-136.
•
Zhukov, V. (2009). About kinetic modelling of n-decane autoignition. Combustion and Flame, 156(8), 1674-1676.
Acknowledgments: We would like to thank Prof. Richard H. West, our principal investigator, and the entire CoMoChEng lab for their continued support. Additional support comes from the Department of Chemical Engineering at Northeastern University, and close collaboration with Prof. William Green’s research group at the Department of Chemical Engineering at the Massachusetts Institute of Technology.
Data/Results
Goal:
3000
0.00006
φ=1
2500
Ignition Delay Time
0.00005
OH Mole Fraction
Provide models so better engines and bio-fuels can be developed to fight climate change
OH vs. Time
n-Decane RMG vs Experimental Data
2000
τ (us)
Introduction/Background
1500 1000 500
0.00004 0.00003 0.00002 0.00001
0 0.8
0.9
1
1.1
1.2
1.3
1.4
1000/T(K) RMG
Experimental Data
The graph above displays RMG’s output compared against experimental data from a researcher at Rensselaer Polytechnic Institute. This data teaches us where our software is not accurate, especially at lower temperatures.
Conclusion
1.5
0 0
500
1000
1500
2000
2500
3000
Time (µs)
The graph above displays an example of the ignition delay time graphs we used to analyze our data. We used the max OH concentration to determine the time of ignition at each temperature and pressure.
Combatting Climate Change Through the Technology of Today Patrick Hanbury, Scott Sherman, Patrick Walsh
Abstract
Introduction: Reaction Mechanism Generator (RMG) software expands a core reaction network using a rate-based approach [1], taking chemical knowledge in the form of reaction family rate rules and group additivity values, to create a kinetic model for any given starting species and reactor conditions
References: •
Shen, H. S., Steinberg, J., Vanderover, J., & Oehlschlaeger, M. A. (2009). A Shock Tube Study of the Ignition of n-Heptane, nDecane, n-Dodecane, and n-Tetradecane at Elevated Pressures. Energy & Fuels Energy Fuels, 23(5), 2482-2489.
•
Gao, C. W., Allen, J. W., Green, W. H., & West, R. H. (2016). Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms. Computer Physics Communications.
•
Zhukov, V. P., Sechenov, V. A., & Starikovskii, A. Y. (2008). Autoignition of n-decane at high pressure.Combustion and Flame, 153(1-2), 130-136.
•
Zhukov, V. (2009). About kinetic modelling of n-decane autoignition. Combustion and Flame, 156(8), 1674-1676.
Acknowledgments: We would like to thank Prof. Richard H. West, our principal investigator, and the entire CoMoChEng lab for their continued support. Additional support comes from the Department of Chemical Engineering at Northeastern University, and close collaboration with Prof. William Green’s research group at the Department of Chemical Engineering at the Massachusetts Institute of Technology.
Data/Results
Goal:
3000
0.00006
φ=1
2500
Ignition Delay Time
0.00005
OH Mole Fraction
Provide models so better engines and bio-fuels can be developed to fight climate change
OH vs. Time
n-Decane RMG vs Experimental Data
2000
τ (us)
Introduction/Background
1500 1000 500
0.00004 0.00003 0.00002 0.00001
0 0.8
0.9
1
1.1
1.2
1.3
1.4
1000/T(K) RMG
Experimental Data
The graph above displays RMG’s output compared against experimental data from a researcher at Rensselaer Polytechnic Institute. This data teaches us where our software is not accurate, especially at lower temperatures.
Conclusion
1.5
0 0
500
1000
1500
2000
2500
3000
Time (µs)
The graph above displays an example of the ignition delay time graphs we used to analyze our data. We used the max OH concentration to determine the time of ignition at each temperature and pressure.
