Lev Gelb

Associate Professor - Materials Science & Engineering
Tags: Materials and Polymers Theoretical, Physical or Analytical Chemistry Materials Science and Engineering

Professional Preparation

PhD - Theoretical Chemistry
Cambridge University - 1995
BA - Chemistry
Columbia University - 1992

Research Areas

Research Interests
  • First-principles molecular simulations
  • New methods for free energy and phase equilibria calculations
  • Gas adsorption, capillary phenomena and confined phase equilibria
  • Energy storage and transduction
  • Nanostructured and amorphous porous materials
  • High-performance computing
  • Potential (force-field) development
  • Nucleation
  • Multiscale modeling
  • Statistical data analysis
  • Liquid structure theory


Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses, L. D. Gelb and K. E. Gubbins, in Fundamentals of Adsorption 7, K. Kaneko et al , eds., (2002) pp. 333-340. 2002 - Publication
The Ins and Outs of Capillary Condensation in Cylindrical Pores, L. D. Gelb, Molecular Physics, (2002) 100 #13 pp. 2049-2057. 2002 - Publication
Location of Phase Equilibria by Temperature-Quench Molecular Dynamics Simulations, L. D. Gelb and E. A. Muller, Fluid Phase Eq., 203 #1-2 (2002) pp. 1-14. 2002 - Publication
Dynamics of the Capillary Rise in Nanocylinders, L. D. Gelb and A. C. Hopkins, Nano Letters, (2002) 2 #11 pp. 1281-1285. 2002 - Publication
Simulations of Capillary Condensation in Porous Glasses, L. D. Gelb and K. E. Gubbins, AIChE Symposium Series, (2001) 97 #325, pp. 292-295. 2001 - Publication
Phase Equilibria of Multicomponent Systems Using Parallel Molecular Dynamics Algorithms, L. D. Gelb, M. E. Suarez and E. A. Muller, AIChE Symposium Series (2001) 97 #325, pp. 187-190. 2001 - Publication
Characterization of Controlled Pore Glasses: Molecular Simulations of Adsorption, L. D. Gelb and K. E. Gubbins, Studies in Surf. Sci. Catal., 128 (2000) pp. 61-69. 2000 - Publication
"Phase Transitions in Pores: Experimental and Simulation Studies of Melting and Freezing," M. Sliwinska-Bartkowiak, J. Gras, R. Sikorski, R. Radhakrishnan, L. D. Gelb, and K. E. Gubbins, Langmuir , 15 #18 (1999) pp. 6060-6069. 1999 - Publication
"Correlation Functions of Adsorbed Fluids in Porous Glass: A Computer Simulation Study," L. D. Gelb and K. E. Gubbins, Mol. Phys., 96 #12 (1999) pp. 1795-1804. 1999 - Publication
"Pore Size Distributions in Porous Glasses: A Computer Simulation Study," L. D. Gelb and K. E. Gubbins, Langmuir , 15 #2 (1999) pp. 305-308. 1999 - Publication


Associate Professor
University of Texas at Dallas [2010–Present]
Associate Professor
Washington University in St. Louis [2006–2010]
Assistant Professor
Washington University in St. Louis [2002–2006]
Assistant Professor
Florida State University [1999–2002]

Additional Information

  • NSF CAREER Award Multi-scale modeling of sol-gel materials, 2002-2006.
  • CISE Post-Doctoral Fellowship (at the Cornell Theory Center) NSF, 1996-1998.
  • NSF Graduate Fellowship National Science Foundation, 1994-1995.
  • Honorary Cambridge Commonwealth Trust Scholar, University of Cambridge, 1994-1995.
  • British Marshall Scholarship Marshall Aid Commemoration Commission, 1992-1994.
  • 'Best Poster Prize' Molecular Liquids Conference, 1993.
  • Phi Beta Kappa (Junior) Columbia University, 1991.
  • Perkin-Elmer Corporate Scholarship Perkin Elmer, Inc., 1991.




Phase Change Materials for Data Storage
25000 - WU Center for Materials Innovation [2008–2010]
First-principles Monte Carlo simulations of fluid phase equilibria at extreme con
381806 - National Science Foundation [2007–2010]
DURIP: Acquisition of a computer system for first-principles simulations of molecular solids
157655 - Army Research Office [2007–2007]
Collaborative Research: Cyberinfrastructure for Phase-Space Mapping - Free Energies, Phase Equilibria and Transition Paths
615000 - National Science Foundation [2006–2010]
Three-dimensional reconstruction of mesoporous materials from gas adsorption and structure factor data
80000 - ACS Petroleum Research Fund [2006–2009]