Current Position

Keough-Hesburgh Professor of Engineering, Department of Chemical and Biomolecular Engineering

Education

Ph.D., University of California, Berkeley
B.S., Chemical Engineering, Iowa State University

Research Interests

The Maginn group uses molecular modeling and simulation to compute thermodynamic and transport properties of materials relevant to the energy enterprise. The Maginn group works on a diverse range of problems, including the development of new electrolytes for advanced batteries and energy storage, new materials for energy efficient separation technologies, carbon capture solvents and actinide materials.

Key Words

Actinides, Carbon Capture and Conversion, Electrolytes, Gas Separations, Molecular Modeling, Nuclear Energy, Petroleum and Natural Gas, Storage of Energy

Relevant Energy Publications

1. Newcomb, Ken, Varinia Bernales, Surya Prakash Tiwari, Laura Gagliardi, and Edward J. Maginn. "The role of cations in uranyl nanocluster association: a molecular dynamics study." Physical Chemistry Chemical Physics 22, no. 4 (2020): 1847-1854.
2. Aimoli, Cassiano G., Danilo P. de Carvalho, Pedro A. Pessoa Filho, Edward J. Maginn, and Charlles RA Abreu. "Thermodynamic properties and fluid phase equilibrium of natural gas containing CO2 and H2O at extreme pressures typically found in pre-salt reservoirs." Journal of Natural Gas Science and Engineering 79 (2020): 103337.
3. DeFever, Ryan S., Haimeng Wang, Yong Zhang, and Edward J. Maginn. "Melting points of alkali chlorides evaluated for a polarizable and non-polarizable model." The Journal of Chemical Physics 153, no. 1 (2020): 011101.
4. Fiates, Juliane, Yong Zhang, Luís FM Franco, Edward J. Maginn, and Gustavo Doubek. "Impact of anion shape on Li+ solvation and on transport properties for lithium–air batteries: a molecular dynamics study." Physical Chemistry Chemical Physics 22, no. 28 (2020): 15842-15852.
5. Wang, Haimeng, Ryan S. DeFever, Yong Zhang, Fei Wu, Santanu Roy, Vyacheslav S. Bryantsev, Claudio J. Margulis, and Edward J. Maginn. "Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides." The Journal of Chemical Physics 153, no. 21 (2020): 214502.

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