Karl Johnson

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.

Students
Namesort descending Position Email
Amy, Brett Undergraduate Student
Bagusetty, Abhishek Graduate Student abb58@pitt.edu
Case, Logan Undergraduate Student
Derkson, Bridget Undergraduate Student
Harper, Daniel Undergraduate Student dkh14@pitt.edu
Keck, Branden Undergraduate Student
Li, Lin Postdoctoral Fellow lil121@pitt.edu
Ruffley, Jonathan Graduate Student jpr54@pitt.edu
Vo, Nguyen Graduate Student miv22@pitt.edu

Brett Amy

Undergraduate Student


1143 B Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Abhishek Bagusetty

Graduate Student

abb58@pitt.edu
3700 O'Hara Street, Pittsburgh PA, 15261

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Project:

Path Integral Molecular Simulations of Water Isotopologues

[view:featured_profiles=advisor]

Logan Case

Undergraduate Student


904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Bridget Derkson

Undergraduate Student


904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Daniel Harper

Undergraduate Student

dkh14@pitt.edu
904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Branden Keck

Undergraduate Student


904 Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Lin Li

Postdoctoral Fellow

lil121@pitt.edu
1143 C Benedum Hall, Pittsburgh PA, 15213

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Jonathan Ruffley

Graduate Student

jpr54@pitt.edu
3700 O'Hara Street, Pittsburgh PA, 15261
513-265-2133

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh

Project:

Design, Synthesis and Characterization of Hybrid Stratified MOF-Plasmonic Nanoparticle Materials for Detection and Destruction of Chemical Agents

Nguyen Vo

Graduate Student

miv22@pitt.edu
3700 O'Hara Street, Pittsburgh PA, 15261

Affiliation:

Chemical and Petroleum Engineering
University of Pittsburgh
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. "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)
  4. "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)
  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. "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).
  2. "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)
  3. "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 JohnsonACS Catal., 8, 8006 (2018)
  4. "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
  5. "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
  6. "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)
  7. "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)

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