Jeff Greathouse

/Jeff Greathouse
Jeff Greathouse

Jeff Greathouse

Phone: (505) 284-4895


Jeffery A. Greathouse received his Ph.D. in 1996 in physical chemistry from the University of California at Davis, working with Dr. Donald McQuarrie, followed by post- doctoral research with Dr. Garrison Sposito at the University of California at Berkeley. He is a Principal Member of Technical Staff in the Geochemistry Department at Sandia National Laboratories, and his research involves molecular simulation of aqueous systems, mineral–water interfaces, and nanoporous materials.

Research Interests

Layered Minerals

The aim of this research is to determine the equilibrium structure and dynamics of water and ions adsorbed to charged clay minerals using classical simulations based on validated clay force fields. Density functional theory is used to determine the local structure and vibrational dynamics of layer and surface hydroxyl groups, which aids in force field development. Using classical molecular dynamics simulations, one can examine the motion of ions and molecules in clay pores on a nanosecond timescale.

Gas Hydrates

Gas hydrates are receiving much attention as a potential energy source (methane), medium for energy storage (hydrogen, methane) and sequestration (carbon dioxide). Molecular dynamics simulations are used to study the thermal expansion and vibrational properties of natural gas hydrates.

Nanoporous Materials

The adsorptive ability of nanoporous materials is key to a number of applications, including gas separation, contaminant detection and removal, and catalysis. Grand canonical Monte Carlo simulations are used to model the adsorption properties of nanoporous materials such as zeolites and metal organic frameworks (MOFs). Additionally, molecular dynamics simulation are used to model particle transport with the pores. These simulations enable predictive screening of the thousands of known materials for specific adsorption or separation applications in both the gas phase and aqueous solution.

Radiation Damage to Nuclear Waste Form Materials

The effect of radiation damage on candidate nuclear waste form materials is of great interest in the design of nuclear waste disposal processes. Molecular dynamics simulation is used to study a material’s ability to resist radiation damage. In particular, the initial damage and self-healing of materials such as silica glass and ceramics have been simulated.


    J.A. Greathouse, D.L. Geatches, D.Q. Pike, H.C. Greenwell, C.T. Johnston, J. Wilcox, R.T. Cygan. (2015) Methylene blue adsorption on the basal surfaces of kaolinite: Structure and thermodynamics from quantum and classical molecular simulation. Clays and Clay Minerals, 63(3), 212-225.
    J.A. Greathouse, D.B. Hart, G.M. Bowers, R.J. Kirkpatrick, R.T. Cygan. (2015) Molecular simulation of structure and diffusion at smectite–water interfaces: Using expanded clay interlayers as model nanopores. Journal of Physical Chemistry C, 119(30), 17126-17136.
    M.V. Parkes, D.F.S. Gallis, J.A. Greathouse, T.M. Nenoff. (2015) Effect of metal in M3(btc)(2) and M2(dobdc) mofs for O2/N2 separations: A combined density functional theory and experimental study. Journal of Physical Chemistry C, 119(12), 6556-6567.
    S.L. Teich-McGoldrick, J.A. Greathouse, C.F. Jové-Colón, R.T. Cygan. (2015) Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: Comparison of temperature, interlayer cation, and charge location effects. The Journal of Physical Chemistry C, 119(36), 20880-20891.
    T.R. Zeitler, J.A. Greathouse, J.D. Gale, R.T. Cygan. (2014) Vibrational analysis of brucite surfaces and the development of an improved force field for molecular simulation of interfaces. Journal of Physical Chemistry C, 118(15), 7946-7953.
    J.A. Greathouse, R.T. Cygan. (2013) Molecular simulation of clay minerals. In F. Bergaya, and G. Lagaly, Eds. Handbook of clay science, second edition, B. Elsevier, Amsterdam.
    S.L. Teich-McGoldrick, J.A. Greathouse, R.T. Cygan. (2012) Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects. Journal of Physical Chemistry C, 116(28), 15099-15107. 10.1021/jp303143s
    Van Heest, S.L. Teich-McGoldrick, J.A. Greathouse, M.D. Allendorf, D.S. Sholl. (2012) Identification of metal-organic framework materials for adsorption separation of rare gases: Applicability of IAST and effects of inaccessible framework regions. Journal of Physical Chemistry C, 116(24), 13183-13195. 10.1021/jp302808j
    T.R. Zeitler, M.D. Allendorf, J.A. Greathouse (2012) Grand Canonical Monte Carlo Simulation of Low-pressure Methane Adsorption in Nanoporous Framework Materials for Sensing Applications. Journal of Physical Chemistry C, 116(5), 3492-3502.
    S.T. Meek, J.A. Greathouse, and M.D. Allendorf (2011) Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials. Advanced Materials, 23(2), 249-267.
    D.F. Sava, M.A. Rodriguez, K.W. Chapman, P.J. Chupas, J.A. Greathouse, P.S. Crozier, and T.M. Nenoff, (2011) Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8. Journal of the American Chemical Society, 133(32), 12398-12401.


Geochemistry, Computational Chemistry, Materials Science, Metal-organic Frameworks


University of California, Davis

Ph.D., Physical Chemistry 

Southwestern University

BS, Chemistry and Mathematics