My research interests have always focused on the field of environmental chemistry. In particular, my work has concentrated on the prevention or remediation of anthropogenic pollution using experimental and computational methods. As an M.S. student, I studied the use of naturally occurring sulfate-reducing bacteria to treat acid mine drainage (AMD) contaminated groundwater in situ. AMD, which often contains elevated concentrations of toxic heavy metals, pose a significant health threat that can be expensive to treat. In situ bioremediation techniques, such as those used in my research, represent an inexpensive way to treat these contaminants, but they are more sensitive to environmental factors. During my Ph.D. work I used high-level ab initio computational methods to investigate the kinetic rate parameters that govern specific pathways in the combustion and atmospheric decomposition of traditional and emergent fuel sources. Following my Ph.D., I worked as a research consultant for King Abdullah University of Science and Technology (KAUST) on determining the kinetic and thermodynamic parameters for specific fuel components, again using computational methods. Finally, during my post-doctoral work at the National Institute of Standards and Technology (NIST), I have been analyzing the high temperature kinetics (~1000 K) of methyl radical and hydrogen atom addition to unsaturated hydrocarbons using both computational and experimental single-pulse shock tube methods. These reactions are important pathways in the combustion of certain biofuels. By pairing the two methods we have been able to produce truly reliable results.
My work at Franklin and Marshall involves the kinetic and thermodynamic investigation of hydrocarbon fuels and pollutants in the gas phase. The studies concentrate on the prevention of anthropogenic pollution using ab initio and DFT methods to determine the oxidation mechanisms under combustion and atmospheric conditions. The work focuses on assessing the viability of potential biofuel candidates through gas phase kinetics studies.
Project 1 - Biofuels:
The Federal Aviation Administration (FAA) has recently expressed interest in funding research in aviation-grade biofuels. This will require the development of parameters and characteristics of fuels, both as individual molecules and complex blends, which will enable the evaluation of potential fuel sources. Research projects in this area consist of determining the reaction pathways of traditional and biofuel components, such as esters, alkenes and furanic compounds, under both combustion and atmospheric conditions using high level computational methods. These studies will use the Gaussian09 suite of programs along with reaction modeling software such as ChemRate to determine the thermodynamic and kinetic properties of these compounds, their products and reaction intermediates. The kinetic and thermodynamic parameters will allow for the determination of reliable rate parameters that can then be used by both the atmospheric and combustion modeling communities. Many of the compounds that would be viable aviation biofuel components will also be useful as ground transportation fuels.
Project 2 - Green Chemistry Laboratory Experiments:
I am interested in developing laboratory experiments for undergraduate courses that use more environmentally friendly compounds and/or produce non-toxic end products, but which retain their educational value. Students interested in environmental chemistry or who want to pursue a career in academia are strongly encouraged to apply.
- Green, M.C., Dubnicka, L.J., Davis, A.C., Rypkema, H.A., Francisco, J.S., Slipchenko, L.V., Thermodynamics and kinetics for the free radical oxygen protein oxidation pathway in β-structured peptides, J. Biol. Chem. 2015, Submitted
- Al Rashidi, M., Davis, A. C., Sarathy, S. M., Kinetics of the High-Temperature Combustion of Dibutylether using Composite Computational Methods, Proc. Comb. Inst., 2015, 35(1), p. 385-392.
- Davis, A.C., and Francisco, J.S., Hydroxyalkoxy Radicals: the Implications of Intramolecular Hydrogen Bonding on Chain Branching Reactions in the Combustion and Atmospheric Decomposition of Hydrocarbons, J. Phys. Chem. A. 2014, 118(46), p. 10982-11001.
- Weber, B.W., Pitz, W.J., Mehl, M., Silke, E., Davis, A.C., Sung, C., Experiments and Modeling of the Autoignition of Methylcyclohexane at High Pressure, Combust. Flame, 2014, 161(8), p. 1972-1983.
- Sarathy, S. M., Park, S., Weber, B., Wang, W., Veloo, P., Davis, A.C., Togbe, C., Westbrook, C.K., Park, O., Dayma, G., Luo, Z., Oehlschlaeger, M.A., Egolfopoulos, F., Lu, T., Pitz, W.J., Sung, C., Dagaut, P., A Comprehensive Experimental and Modeling Study of iso-Pentanol Combustion. Combust. Flame. 2013, 160(12), p. 2712-2728.
- Davis, A.C, and Sarathy, S.M., Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran, J. Phys. Chem. A., 2013, 117(33), p. 7670-7685.
- Heufer, K.A., Sarathy, S.M., Curran, H.J., Davis, A.C., Westbrook, C.K., Pitz, W.J., Detailed Kinetic Modeling Study of n-Pentanol Oxidation, Energy Fuels, 2012, 26(11), p. 6678-6685.
- Davis, A.C., Tangprasertchai, N., and Francisco, J.S., Trends in Key Chain Branching Reactions in the Decomposition of Ethylcyclopentyl and Ethylcyclohexyl Radicals, Chem. Eur. J., 2012, 18(36), p. 11296-11305.*
- Davis, A.C. and Francisco, J.S., Ab Initio Study of Chain Branching Reactions Involving Second Generation Products in Hydrocarbon Combustion Mechanisms, Phys. Chem. Chem. Phys., 2012, 14(4), p. 1343-1351. – Cover Article
- Davis, A.C. and Francisco, J.S., Reactivity Trends within Alkoxy Radical Reactions Responsible for Chain Branching. J. Am. Chem. Soc., 2011, 133(45), p. 18208-18219.
- Davis, A.C., and Francisco, J.S., Ab Initio Study of Key Branching Reactions in Biodiesel and Fischer-Tropsch Fuels, J. Am. Chem. Soc. 2011, 133(47), p. 19110-19124. – Cover Article
- Davis, A.C., and Francisco, J.S., Ab Initio Study of Hydrogen Migration Across n-Alkyl Radicals, J. Phys. Chem. A., 2011, 115(14), 2966-2977.
- Davis, A.C., and Francisco, J.S., Ab Initio Study of Hydrogen Migration Across 1-Alkylperoxy Radicals, J. Phys. Chem. A., 2010, 114(43), p. 11492-11505.
- Doan, H. Q., Davis, A. C., and Francisco, J. S., Primary Steps in the Reaction of OH Radicals with Peptide Systems: Perspective from a Study of Model Amides, J. Phys. Chem. A, 2010, 114(116), p. 5342-5357.*
- Prommer, H., Grassi, M. E., Davis, A. C., and Patterson, B. M., Modeling of Microbial Dynamics and Geochemical Changes in a Metal Bioprecipitation Experiment, Environ. Sci. Technol., 2007, 41(24), p. 8433-8438.
- Davis, A. C., Patterson, B. M., Grassi, M. E., Robertson, B. S., Prommer, H., and McKinley, A. J., Effects of Increasing Acidity on Metal(loid) Bioprecipitation in Groundwater: Column Studies, Environ. Sci. Technol., 2007, 41(20), p. 7131-7137.
- Davis, A. C., Patterson, B. M., Grassi, M. E., McKinley, A. J., and Robertson, B. S. In Bac-Min 2004 Conference, Proceedings; Australasian Institute of Mining & Metallurgy: Parkville Victoria, 2004; Vol. 2004, p 113-118.
Dr. Davis teaches the following courses:
- CHM 112 - General Chemistry II
- CHM 321 - Kinetics and Thermodynamics