Publications

Ali Mesbah, Ketong Shao, Dr. Aditya Dilip Lele, Zhiyu Shi, Victor Miller, Yiguang Ju (2024). Interpretable Attention-based Transfer Learning in Plasma Catalysis: A Study on the Role of Surface Charge.

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Zhiyu Shi, Aditya Dilip Lele, Ahren W. Jasper, Stephen J. Klippenstein, Yiguang Ju (2024). Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data. The Journal of Physical Chemistry A.

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Zhiyu Shi, Dr. Aditya Dilip Lele, Ahren Jasper, Stephen Klippenstein, Yiguang Ju (2024). Quasi-classical Trajectory Calculation of Rate Constants Using Ab-initio Trained Machine Learning Force Field (aML-MD). AIAA SCITECH 2024 Forum.

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Aditya Dilip Lele, Yijie Xu, Yiguang Ju (2024). Modelling the effect of surface charging on plasma synthesis of ammonia using DFT. Physical Chemistry Chemical Physics.

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Hua Xie, Ning Liu, Qian Zhang, Hongtao Zhong, Liqun Guo, Xinpeng Zhao, Daozheng Li, Shufeng Liu, Zhennan Huang, Aditya Dilip Lele, Alexandra H Brozena, Xizheng Wang, Keqi Song, Sophia Chen, Yan Yao, Miaofang Chi, Wei Xiong, Jiancun Rao, Minhua Zhao, Mikhail N. Shneider, Jian Luo, Ji Cheng Zhao, Yiguang Ju, Liangbing Hu (2023). A stable atmospheric-pressure plasma for extreme-temperature synthesis. Nature.

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Qi Dong, Aditya Dilip Lele, Xinpeng Zhao, Shuke Li, Sichao Cheng, Yueqing Wang, Mingjin Cui, Miao Guo, Alexandra H Brozena, Ying Lin, Tangyuan Li, Lin Xu, Aileen Qi, Ioannis G Kevrekidis, Jianguo Mei, Xuejun Pan, Dongxia Liu, Yiguang Ju, Liangbing Hu (2023). Depolymerization of plastics by means of electrified spatiotemporal heating. Nature.

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Aditya Dilip Lele, Yiguang Ju (2023). Assessment of the impact of reactor residence time distribution on non-equilibrium product selectivity of polypropylene pyrolysis using reactive molecular dynamics simulations. Fuel.

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Ziyu Wang, Hao Zhao, Chao Yan, Ying Lin, Aditya D. Lele, Wenbin Xu, Brandon Rotavera, Ahren W. Jasper, Stephen J. Klippenstein, Yiguang Ju (2023). Methanol oxidation up to 100 atm in a supercritical pressure jet-stirred reactor. Proceedings of the Combustion Institute.

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Efstratios M. Kritikos, Dr. Aditya Dilip Lele, Adri C.T. Van Duin, Andrea Giusti (2023). Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics. Journal of Chemical Physics.

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Efstratios Kritikos, Dr. Aditya Dilip Lele, Adri C.T. Van Duin, Andrea Giusti (2022). A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion. Combustion and Flame.

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Riju Banerjee, Tomotaroh Granzier-Nakajima, Dr. Aditya Dilip Lele, Jessica a Schulze, Md Jamil Hossain, Wenbo Zhu, Lavish Pabbi, Malgorzata Kowalik, Adri C. T. Van Duin, Mauricio Terrones, E W Hudson (2022). On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics. ACS Applied Nano Materials.

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Dr. Aditya Dilip Lele, Predrag Krstic, Adri C.T. Van Duin (2022). ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis. Journal of Physical Chemistry A.

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Dr. Aditya Dilip Lele, Hyunguk Kwon, Karthik Ganeshan, Yuan Xuan, Adri C T Van Duin (2021). ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel. Fuel.

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Malgorzata Kowalik, Md Jamil Hossain, Dr. Aditya Dilip Lele, Wenbo Zhu, Riju Banerjee, Tomotaroh Granzier-Nakajima, Mauricio Terrones, Eric W. Hudson, Adri C.T. Van Duin (2021). Atomistic-scale simulations on graphene bending near a copper surface. Catalysts.

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Hyunguk Kwon, Dr. Aditya Dilip Lele, Junqing Zhu, Charles S. McEnally, Lisa D. Pfefferle, Yuan Xuan, Adri C.T. Van Duin (2020). ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels. Fuel.

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Dr. Aditya Dilip Lele, Karan Soni, Krithika Narayanaswamy, Anand Krishnasamy (2019). Experimental and modeling investigation of NO formation mechanism for biodiesel and its blend with methanol. SAE Technical Papers.

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Aditya D. Lele, Sonal K. Vallabhuni, Kai Moshammer, Ravi X. Fernandes, Anand Krishnasamy, Krithika Narayanaswamy (2018). Experimental and chemical kinetic modeling investigation of methyl butanoate as a component of biodiesel surrogate. Combustion and Flame.

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Sonal K. Vallabhuni, Aditya D. Lele, Vaibhav Patel, Arnas Lucassen, Kai Moshammer, Mohammed AlAbbad, Aamir Farooq, Ravi X. Fernandes (2018). Autoignition studies of Liquefied Natural Gas (LNG) in a shock tube and a rapid compression machine. Fuel.

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Aditya Dilip Lele, Krishnasamy Anand, Krithika Narayanaswamy (2017). Surrogates for Biodiesel: Review and Challenges. Green Energy and Technology.

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