Tag: chemical structure effect

Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks. Yeonjoon Kim, Hojin Jung, Sabari Kumar, Alex Claiborne, Robert S. Paton, Seonah Kim. ChemRxiv preprint. DOI: 10.26434/chemrxiv-2022-sq34x.

Experimental and computational studies of the production of 1,3-buta- diene from bio-2,3-butanediol using SiO2-supported H3PO4 derivatives Juan V. Alegre-Requena, Glenn R. Hafenstine, Xiangchen Huo, Yanfei Guan, Jim Stunkel, Frederick G. Baddour, Kinga A. Unocic, Bruno C. Klein, Ryan E. Davis, Robert S. Paton, Derek R. Vardon† Seonah Kim†, ACS Catalysis

Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels Junqing Zhu, Juan V. Alegre-Requena, Patrick Cherry, Dominic Curtis, Benjamin G. Harvey, Mohamed A. Jabed, Seonah Kim, Charles S. McEnally, Lisa D. Pfefferle, Josanne-Dee Woodroffe, Proc. Comb. Inst. (accepted 2022) DOI: 10.1016/j.proci.2022.07.152

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis Yeonjoon Kim, Jaeyoung Cho, Nimal Naser, Sabari Kumar, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim†, Proc. Comb. Inst. (accepted 2022) DOI: 10.1016/j.proci.2022.09.059

A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1, Nitin Lokachari, Goutham Kukkadapu, Hwasup Song, Guillaume Vanhove, Guillaume Dayma, Zeynep Serinyel, Kuiwen Zhang, Roland Dauphin, Brian Etz, Seonah Kim, Mathias Steglich, Andras Bodi, Gina Fioroni, Patrick Hemberger, Sergey S. Matveev, Alexander A. Konnov, Philippe Dagaut, Scott W Wagnon, William J. Pitz, Henry J. Curran, Combustion and Flame. 2022. DOI: 10.1016/j.combustflame.2022.112301

Elucidating the chemical pathways of soot precursor formation during combustion of 1- and 2-phenylethanol, Brian D. Etz, Gina M. Fioroni, Richard A. Messerly, Mohammad J. Rahimi, Peter C. St. John, David J. Robichaud, Earl D. Christensen, Brian P. Beekley, Charles S. McEnally, Lisa D. Pfefferle, Yuan Xuan, Shubham Vyas, Robert S. Paton, Robert L. McCormick, Seonah Kim†, Proc. Comb. Inst. 38, 1, 1327-1334 (2021). († denotes corresponding author)

Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers, Yeonjoon Kim, Brian D. Etz, Peter C. St. John, Gina M. Fioroni, Richard A. Messerly, Shubham Vyas, Brain P. Beekley, Facheng Guo, Charles S. McEnally, Lisa D. Pfefferle, Robert L. McCormick, Seonah Kim†, Proc. Comb. Inst. 38, 1, 1143-1151 (2021). († denotes corresponding author)

Understanding how chemical structure affects ignition-delay-time φ-sensitivity, Richard A. Messerly, Jon H. Luecke, Peter C. St. John, Brian D. Etz, Yeonjoon Kim, Bradley T. Zigler, Robert L. McCormick, Seonah Kim†, Combustion & Flame, 225, 377-387 (2021) († denotes corresponding author)

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers, Hyunguk Kwon, Brian D. Etz, Matthew J. Montgomery, Richard Messerly, Sharmin Shabnam, Shubham Vyas, Adri C. T. van Duin, Charles S. McEnally, Lisa D. Pfefferle, Seonah Kim†, and Yuan Xuan†, J. Phys. Chem. A, 124, 4290-4304 (2020)

Experimental and theoretical insight into the soot tendencies of the methylcyclohexene isomers, Seonah Kim†, Gina M. Fioroni, Ji-Woong Park, David J. Robichaud, Dhrubajyoti D. Das, Peter C. St. John, Tianfeng Lu, Charles S. McEnally, Lisa D. Pfefferle, Robert S. Paton, Thomas D. Foust, Robert L. McCormick†, Proc. Comb. Inst., 37, 1, 1083-1090 (2019).

Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate, Ahfaz Ahmed, William J.Pitz, Carlo Cavallotti, Marco Mehl, Nitin Lokachari, Elna J.K. Nilsson, Jui-Yang Wang, Alexander A. Konnov, Scott W. Wagnon, Bingjie Chen, Zhandong Wang, Seonah Kim, Henry J. Curran, Stephen J. Klippenstein, William L. Roberts, S. Mani Sarathy, Proc. Comb. Inst., 37, 1, 419-428 (2019)

Experimental and theoretical study of oxidative stability of alkylated furans used as gasoline blend components, Earl Christensen†, Gina M. Fioroni, Seonah Kim†, Lisa Fouts, Erica Gjersing, Robert S. Paton, and Robert L. McCormick, Fuel, 576-585(2018).

Measuring and Predicting Sooting Tendencies of Oxygenates, Alkanes, Alkenes, Cycloalkanes, and Aromatics on a Unified Scale, Dhruhajyoti D. Das, Peter St. John, Charles S. McEnally, Seonah Kim, Lisa D. Pfefferle, Combustion and Flame, 190, 349-364 (2018).

Sooting tendencies of aromatic hydrocarbons with oxygen- containing side-chains, Brian P. Beekley, Charles S. McEnally, Peter C. St. John, Seonah Kim, Abhishek Jain, Hyunguk Kwon, Yuan Xuan, Lisa D. Pfefferle, ESSCI (Eastern States Section of the Combustion Institute) Spring 2018, Proceedings of the Combustion Institute.

A quantitative model for the prediction of sooting tendency from molecular structure, Peter C. St John, Paul Kairys, Dhrubajyoti D. Das, Charles S. McEnally, Lisa D. Pfefferle, David J. Robichaud, Mark R. Nimlos, Bradley T. Zigler, Robert L. McCormick, Thomas D. Foust, Yannick J. Bomble, and Seonah Kim†, Energy & Fuels, 31 (9), 9983-9990 (2017).

Understanding Trends in Autoignition of Biofuels: Homologous Series of Oxygenated C5 Molecules, Lintao Bu, Peter N. Ciesielski, David J. Robichaud, Seonah Kim, Robert L. McCormick, Thomas D. Foust, and Mark R. Nimlos, J. Phys. Chem. A, 127, 121, 5475-5486 (2017).