The Johnson group tackles fundamental problems over a wide range of subject areas using state-of-the-art atomistic modeling methods. Current projects include CO2 capture through the following methods:
- Selective adsorption in metal organic frameworks (MOFs).
- Catalytic nanoparticles on amorphous supports.
- Multiscale modeling proton-exchange membrane (PEM) based fuel cells.
- Hydrogen storage in metal hydrides.
- Absorption into ionic liquids, including ionic liquids that react chemically with CO2.
- Physical absorption of CO2 into liquid sorbents.
- Chemical capture involving carbamate forming amines.
- Solid-state reactions involving carbonates and bicarbonates.
Tools we use in our studies include Kohn-Sham density functional theory, first principles quantum mechanics methods, classical equilibrium and non-equilibrium molecular dynamics, and Monte Carlo simulation techniques.
|Amy, Brett||Undergraduate Student|
|Bagusetty, Abhishek||Graduate Studentfirstname.lastname@example.org|
|Case, Logan||Undergraduate Student|
|Derkson, Bridget||Undergraduate Student|
|Harper, Daniel||Undergraduate Studentemail@example.com|
|Li, Lin||Postdoctoral Fellowfirstname.lastname@example.org|
|Ruffley, Jonathan||Graduate Studentemail@example.com|
|Vo, Minh||Graduate Studentfirstname.lastname@example.org|
- "The Lennard-Jones equation of state revisited," J. Karl Johnson, John A. Zollweg & Keith E. Gubbins, Molecular Physics 78, 591 (1993)
- "Microporous Metal Organic Materials: Promising Candidates as Sorbents for Hydrogen Storage," Long Pan, Michelle B. Sander, Xiaoying Huang, Jing Li, Milton Smith, Edward Bittner, Bradley Bockrath, and J. Karl Johnson, J. Am. Chem. Soc. 126, 1308 (2004)
- "Rapid Transport of Gases in Carbon Nanotubes," Anastasios I. Skoulidas, David M. Ackerman, J. Karl Johnson, and David S. Sholl, Phys. Rev. Lett. 89, 185901 (2002)
- "Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores," Qinyu Wang and J. Karl Johnson, J. Chem. Phys. 110, 577 (1999)
- "Adsorption of Gases in Metal Organic Materials: Comparison of Simulations and Experiments," Giovanni Garberoglio, Anastasios I. Skoulidas, and J. Karl Johnson, J. Phys. Chem. B 109, 13094 (2005)
- "TiH2 as a Dynamic Additive for Improving the De/Rehydrogenation Properties of MgH2: A Combined Experimental and Theoretical Mechanistic Investigation," Ashish Bhatnagar, J. Karl Johnson, M. A. Shaz, and O. N. Srivastava, J. Phys. Chem. C 122, 21248 (2018).
- "The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation,"Jingyun Ye, Lin Li and J. Karl Johnson, Catal. Sci. Technol.(2018)
- "Mechanism of Isobutylene Polymerization: Quantum Chemical Insight into AlCl3/H2O‑Catalyzed Reactions," Minh Nguyen Vo, Yasemin Basdogan, Bridget S. Derksen, Nico Proust, G. Adam Cox, Cliff Kowall, John A. Keith, and J. Karl Johnson, ACS Catal., 8, 8006 (2018)
- "Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations," Benjamin J. Bucior, German V. Kolmakov, JoAnna M. Male, Jinchen Liu, De-Li Chen, Prashant Kumar, and J. Karl Johnson, Langmuir 2017
- "Facile anhydrous proton transport on hydroxyl functionalized graphane," Abhishek Bagusetty, Pabitra Choudhury, Wisssam A. Saidi, Bridget Derksen, Elizabeth Gatto, and J. Karl Johnson, Phys. Rev. Lett. 118, 186101 (2017
- "A comparison of the correlation functions of the Lennard–Jones fluid for the first-order Duh–Haymet–Henderson closure with molecular simulations," J. Karl Johnson, Douglas Henderson, Stanislav Labík, and Anatol Malijevský, Molecular Physics (published online)
- "Impact of Support Interactions for Single-Atom Molybdenum Catalysts on Amorphous Silica," Christopher S. Ewing, Abhishek Bagusetty, Evan G. Patriarca, Daniel S. Lambrecht, Götz Veser, and J. Karl Johnson, Ind. Eng. Chem. Res. 55, 12350 (2016)