Takahiro Yamada, Ph.D.

Dr. Yamada is a Senior Research Scientist in UDRI's Kinetics and Process Engineering group. He has over 20 years of experience in Environmental, Combustion, and Renewable Energy fields. He is highly experienced in both Experimental and Computational studies, and deals with a wide range of research from basic to applied, from ab initio Molecular Orbital (MO) calculations and Molecular Dynamics (MD) simulations to pilot- and commercial-scale system design and development.

He manages multiple projects funded by both government agencies and private sector businesses. Government agencies include the Department of Defense (DoD), Department of Energy (DoE), National Science Foundation (NSF), Environmental Protection Agency (EPA), and Ohio Coal Development Office (OCDO). Private sector businesses include many Fortune 500 companies in chemical production.

• Fuel Desulfurization Process --- Familiar with both Hydrodesulfurization (HDS) and Oxidative Desulfurization (ODS). Recently successfully achieved reduction of a sulfur concentration from 2000 ppm to fewer than 15 ppm using ODS process.
• Application of Ozone (O₃) Microbubble (MB) Technology --- Recently demonstrated the effectiveness of O₃ MB technology to treat microorganisms in water. Also demonstrated O₃ MB’s capability to decompose organic pollutants.
• Low Cost Electrolyzer Development --- Successfully developed low cost alkaline electrolyzer to generate hydrogen at 2.5 kg/day (~21 L/min.) rate at over 70% energy efficiency.
• Aircraft Paint Stripping Process --- The chemical paint stripping mechanism by major solvents was successfully elucidated by experiment and ab initio Molecular Orbital (MO) calculation, and potential environmentally benign chemicals were proposed.
• Incineration Byproduct Analysis --- Using System for Thermal Degradation Studies (STDS), incineration byproduct analysis study was conducted at UDRI for more than 20 years. Numerous Fortune 500 companies requested we analyze the off-gas when their products are incinerated.
• Computational Gas-Surface Reaction Study --- Using VASP Density Functional Theory (DFT) package and ReaxFF Force Fields, the reaction mechanisms and their rate of formaldehyde decomposition on Iron surface was successfully elucidated. The computational method established in this study can be applicable for other gas-surface reaction study.
• Reaction Kinetics Studies Using Laser Photolysis – Laser Induced Fluorescence (LP-LIF) technique and ab initio Computational Approach --- Reaction kinetics of OH radical with a number of organic compounds were studied using LP-LIF technique. The reaction rates were also derived by ab initio MO calculations and Transition State Theory (TST), and the results were compared with experimental results.

• Ph.D., Environmental Science, New Jersey Institute of Technology, 1999
• M.S., Environmental Engineering, University of New Haven, 1994
• M.S., Naval Architecture, University of Osaka Prefecture, 1987
• B.S., Naval Architecture, University of Osaka Prefecture, 1985

• American Chemical Society
• The Combustion Institute

• Taylor, P. H.; Yamada, T.; Striebich, R. C.; Graham, J. L.; and Giraud, R. J., “Investigation of waste incineration of fluorotelomer-based polymers as a potential source of PFOA in the environment” Chemosphere 2014, v110, p17-22.
• Yamada, T.; Phelps, D. K.; and van Duin, A., ”First principle investigations of the adsorption and hydrogen dissociation reaction of formaldehyde on Fe(001) surface” J. Comp. Chem. 2013, v34, p1982-1996.
• Graham, J.L. and Yamada, T., “Understanding the Science Behind How Methylene Chloride/Phenolic Chemical Paint Strippers Removes Coatings” Final Report, SERDP Project WP-1680, October 2011.
• Yamada, T.; Graham, J.; Minus, D., “Density Functional Theory Investigation of Interaction between Nitrile Rubber and Fuel Species” Energy & Fuels 2009, V23, p443 - 450.
• Ananthula, R.; Yamada, T.; Taylor, P. H., “Kinetics of OH Radical Reaction with Phenanthrene: New Absolute Rate Measurements and Comparison with Other PAHs” Int. J. Chem. Kinet., 2007, v39, p629 – 637.
• Ananthula, R.; Yamada, T.; Taylor, P. H., “Kinetics of OH Radical Reaction with Anthracene and Anthracene-d10“ J. Phys. Chem. A, 2006, v110, p3559 – 3566.
• Taylor P. H., Yamada, T, Goumri, A., and Marshall, P., “The Reaction of OH with Acetaldehyde and Deuterated Acetaldehyde: Further Insight into the Reaction Mechanism at both Low and Elevated Temperatures,” Int. J.Chem. Kinet., 2006, v38, p489 – 495.
• Yamada, T., Taylor, P. H., Buck, R. C., Kaiser, M. A., Giraud, R. J., “Thermal Degradation of Fluorotelomer Treated Articles and Related Materials” Chemosphere, 2005, v61, p974 – 984.
• Taylor, P. H., Mallipeddi, R., and Yamada, T., “LP/LIF Study of the Formation and Consumption of Mercury (I) Chloride: Kinetics of Mercury Chlorination” Chemosphere, 2005, v61, p685 – 692.
• Taylor, P. H., Yamada, T., Neuforth, A. J., “Kinetics of OH Radical Reactions with Dibenzo-p-dioxin and Selected Chlorinated Dibenzo-p-dioxins” Chemosphere, 2004, v58, p243 – 252.
• Yamada, T., Taylor, P. H., Goumri, A., Marshall, P., “The Reaction of OH with Acetone and Acetone-d6 from 298 to 832 K: Rate Coefficients and Mechanism” J. Chem. Phys. A, 2003, v119, p10600.
• Yamada, T.; El-Sinawi, A.; Siraj, M.; Taylor, P. H.; Peng, J.; Hu, X.; Marshall, P.; “Rate Coefficients and Mechanistic Analysis for Reaction of OH with 1,1 Dichloroethene and trans-1,2 Dichloroethene over an Extended Temperature Range”, J. Phys. Chem. A, 2001, v105, p7588 – 7597.
• Yamada, T.; Siraj, M.; Taylor, P. H.; Peng, J.; Hu, X.; Marshall, P., “Rate Coefficients and Mechanistic Analysis for Reaction of OH with Vinyl Chloride between 292 and 730 K” J. Phys. Chem. A, 2001, v105, p9436 – 9444.
• Tichenor, L. B.; El-Sinawi, A.; Yamada, T.; Taylor, P. H.; Peng, J.; Hu, X.; Marshall, P., “Kinetic Studies of the Reaction of Hydroxyl Radicals with Trichloroethylene and Tetrachloroethylene” Chemosphere, 2001 v42, p571 – 577.
• Yamada, T.; Fang, T. D., Taylor, P. H., Berry, R. J., “Kinetics and Thermochemistry of OH Radical Reaction with CF3CCl2H and CF3CFClH”, J. Phys. Chem. A, 2000, v104, p5013 – 5022.
• Yamada, T.; Bozzelli, J. W., “Kinetic and Thermodynamic Analysis on Dimethyl-ether Radical + O2 Reaction (Application of ab initio Calculations, CBS-q and G2)”, Int. J. Chem. Kinet. 2000, v32, p435.
• Tichenor, L. B.; Graham, J. L.; Yamada, T.; Taylor, P. H.; Peng, J.; Hu, X.; Marshall, P., “Kinetic and Modeling Studies of the Reaction of Hydroxyl Radicals with Tetrachloroethylene”, J. Phys. Chem. A, 2000, v104, p1700.
• Yamada, T.; Bozzelli, J. W.; Lay, T. H., “Comparison of CBS-q and G2 calculations on thermodynamic properties, transition states, and kinetics of dimethyl-ether + O2 reaction system”, Int. J. Chem. Kinet. 2000, v32, p435 – 452.
• Yamada, T.; Bozzelli, J. W.; Lay, T. H., “Kinetic and Thermodynamic Analysis on OH Addition to Ethylene: Adduct Stabilization, Isomerization, and Isomer Dissociations”, J. Phys. Chem. A, 1999, v103, p7646 – 7655.
• Yamada, T.; Bozzelli, J. W., “Thermodynamic Properties ΔHf°298, S°298, Cp(T) for 2-methyl,2-fluoropropane, ΔHf°298 of Fluorinated Ethanes, and Group Additivity for Fluoroalkanes’, J. Phys. Chem. A, 1999, v103, p7373 - 7379.
• Yamada, T.; Bozzelli, J. W., “Thermodynamic Properties (ΔHf°298, S°298, Cp(T)’s 300 ≤T/K ≤1500) of Fluorinated Propanes”, J. Phys. Chem. A, 1999, v103, p5602 – 5610.
• Yamada, T, “Oxidation of Dimethyl-ether and Ethylene in the Atmosphere and Combustion Environment, and Thermodynamic Studies on Hydrofluorocarbons Using ab initio Calculation Methods”, Ph. D. Dissertation, Department of Chemical Engineering, Chemistry, and Environmental Science, New Jersey Institute of Technology, January 1999.
• Yamada, T.; Lay, T. H.; Bozzelli, J. W., “ab initio Calculations and Internal Rotor: Contributions for Thermodynamic Properties S°298 and Cp(T)’s (300 ≤T/K ≤1500): Group Additivity for Fluoroethanes, J. Phys. Chem. A, 1998, v102, p7286 – 7293.
• Lay, T. H.; Yamada, T.; Bozzelli, J. W., “Thermodynamic and Group Additivity Ring Correction for Three- to Six- Membered Oxygen Heterocyclic Hydrocarbons”, J. Phys. Chem. A, 1997, v101, p2471 – 2477.

• Yamada, T.; Phelps, D. K.; van Duin A. C. T. “First Principle Investigations and Molecular dynamics simulations of Heterogeneous Reaction mechanism of Formaldehyde on Fe(001) Surface and Comparison with Experimental Data” 7th International Conference on Chemical Kinetics, Cambridge, MA. Jul 10 – 14, 2011.
• Yamada, T.; Taylor, P. H.; Brahman, R. K., “Hg Chlorination Kinetics Study Using Two Different Techniques” 22nd Annual International Pittsburgh Coal Conference, Pittsburgh, PA, Sep. 12 - 15, 2005.
• Ananthula, R., Yamada, T., Taylor, P. H., “Kinetics of OH Radical Reaction with Anthracene and Anthracene-d10” 4th Joint Meeting of the US Section of the Combustion Institute, Philadelphia, PA, March 20-23, 2005.
• Ananthla, A., Yamada, T., Taylor, P. H., “Kinetics of OH Radical Reaction with Anthracene and Phenenthrene” 228th ACS National Meeting, Philadelphia, PA, August 22-26, 2004
• Yamada, T., Taylor, P. H., Marshall, P., “Reaction of OH with Acetaldehyde and Deuterated Acetaldehyde. Reexamination of the Reaction Mechanism” 228th ACS National Meeting, Philadelphia, PA, August 22-26, 2004.
• Ananthula, R., Yamada, T., Taylor, P. H., “Kinetics of OH Radical Reaction with Acenaphthene and Phenanthrene” 13th International Symposium on Combustion, Chicago, IL, July 25 – 30, 2004.
• Taylor, P.H., Neuforth, A., Yamada, T., “Absolute Rate Measurements of OH Attack on Chlorinated Dioxin Substrates” 3rd Joint Meeting of the U. S. Sections of the Combustion Institute, Chicago, IL, March 16-19, 2003.
• Yamada, T., Ananthula, R., Taylor, P. H., “ab initio Study on Small PAH + OH Reaction Mechanism”, 3rd Joint Meeting of the U. S. Sections of the Combustion Institute, Chicago, IL, March 16-19, 2003.
• Goumri, A., Marshall, P., Yamada, T., Taylor, P. H., "The Reaction of OH with Acetone and Acetone-d6" 25th Informal Conference on Photochemistry, Miami, FL, June 2002.
• Yamada, T., Taylor, P. H., Goumri, A., Marshall, P., "Kinetic Studies of the Reaction of Hydroxyl Radicals with Acetaldehyde" 25th Informal Conference on Photochemistry, Miami, FL, June 2002
• Yamada, T., Siraj, M., Taylop, P. H., “Rate coefficients and Mechanistic Analysis for Reaction of OH with Vinyl Chloride between 292 and 730K” 5th International conference on Chemical Kinetics, Gaithersburg, ML, July 16 – 20, 2001.
• Yamada, T., Taylor, P. H., “Rate Coefficients for Reaction of OH with Acetone at Low to Moderate Temperature” 5th International conference on Chemical Kinetics, Gaithersburg, ML, July 16 – 20, 2001.
• Tichenor, L. B., El-Sinawi, A., Yamada, T., Taylor, P. H., Ping, J., Hu, X., Marshall, P., "Kinetic and Mechanistic Studies of the Reaction of Hydroxyl Radicals with Trichloroethylene, The 1999 Fall Technical Meeting The Eastern State States Section of the Combustion Institute, Raleigh, NC, October 13 – 15, 1999.
• Yamada, T.; Bozzelli, J. W.; Lay, T. H., “Thermodynamic and Kinetic Analysis Using ab initio Calculations on Dimethyl-ether Radical + O2 Reaction System”, 27th Int’l Symposium on Combustion, Boulder, CO, August, 1998.
• Yamada, T., Bozzelli, J. W., Lay, T., “Dimethyl-ether Radical + O2 and the Respective Adduct Radical + O2 Reactitions” 4th International conference on chemical Kinetics” Gaithersburg, ML, July 14 – 18, 1997.
• Yamada, T.; Lay, T. H.; Bozzelli, J. W., “Ethylene + OH, Dimethyl-ether Radical + O2, and the Respective Adduct Radical + O2 Reactions” The 1996 Fall technical Meeting, The Eastern State States Section of the Combustion Institute, Hilton Head, SC, December 9-11, 1996