Karl Johnson

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Department of Chemical and Petroleum Engineering, University of Pittsburgh
Ph.D., Chemical Engineering, Cornell University, 1992
Summary:

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.

Most Cited Publications: 
  1. "The Lennard-Jones equation of state revisited," J. Karl Johnson, John A. Zollweg & Keith E. Gubbins, Molecular Physics 78, 591 (1993)
  2. "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 JohnsonJ. Am. Chem. Soc. 126, 1308 (2004)
  3. "Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores," Qinyu Wang and J. Karl JohnsonJ. Chem. Phys. 110, 577 (1999)
  4. "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)
  5. "Adsorption of Gases in Metal Organic Materials:  Comparison of Simulations and Experiments," Giovanni Garberoglio, Anastasios I. Skoulidas, and J. Karl JohnsonJ. Phys. Chem. B 109, 13094 (2005)
Recent Publications: 
  1. "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
  2. "Facile anhydrous proton transport on hydroxyl functionalized graphane," Abhishek Bagusetty, Pabitra Choudhury, Wisssam A. Saidi, Bridget Derksen, Elizabeth Gatto, and J. Karl JohnsonPhys. Rev. Lett. 118, 186101 (2017
  3. "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)
  4. "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 JohnsonInd. Eng. Chem. Res. 55, 12350 (2016)
  5. "Predicting catalyst-support interactions between metal nanoparticles and amorphous silica supports," Christopher S. Ewing, Götz Veser, Joseph J. McCarthy, Daniel S. Lambrecht, J. Karl JohnsonSurface Science 652, 278 (2016)
  6. "Cavity correlation and bridge functions at high density and near the critical point: a test of second-order Percus–Yevick theory," Austin R. Saeger, J. Karl Johnson, Walter G. Chapman & Douglas Henderson, Molecular Physics 114, 2516 (2016)

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