Research Interests

My research interests include

• Molecular simulation of thermodynamic phase equilibria;
• Molecular and engineering modeling of materials relevant to the manufacture and use of alternative refrigerants;
• Modeling and understanding solid-fluid coexistence phenomena. Applications of current interest relate to the formation of waxes in petroleum fractions, and to the ordering (crystallization) of colloidal systems.

Other pages of relevance to these topics

• Peter Cummings research group , at the University of Tennessee
• Home page of Area 1a (Thermodynamics and Transport Properties) of the AIChE.
• Thanasis Panagiotopoulos' home page at Cornell University (with downloadable (p)reprints of his publications)
• AMOLF, where Daan Frenkel and Bela Mulder (among others) conduct their research. You can order reprints of their work here!
• Mike Allen of the University of Bristol, with some great images from simulations
• CCP5, the Collaborative Computational Project for the Computer Simulation of Condensed Phases
• CECAM, the European Center for Atomic and Molecular Computations
• The Molecular Modeling Home Page, at the National Institutes of Health (NIH)
• Northern Illinois University chemistry page, with lots of useful information, including conference programs and journal guidelines
• ALCOM, Advanced Liquid Crystalline Optical Materials, at Kent State University
• American Institute of Physics, publisher of Journal of Chemical Physics, and other fine things.
• High Performance Computing, links relevant to supercomputing and parallel applications (hardware oriented)
• Scientific Computing Home Page, links to information about scientific computing software

My Research Group

Past

• Rupal Agrawal, Ph.D.
  • Molecular simulation of phase equilibria, particularly solid-fluid
  • Now employed by Argonne National Laboratory
• Manoj Mehta, Ph.D.
  • Molecular simulation of phase equilbria, particularly new methods for doing so.
  • Now employed by Ford Motor Company
• Hung-chang Chiu, Ph.D.
  • Corresponding-states theories for mixtures
  • Now employed by IntePlast, Inc.
• Durgesh Vaidya, Ph.D.
  • Development of technologies that exploit the anisotropic properties of liquid crystals
  • Now employed by SpecTran Corporation of Sturbridge, MA.
• Anjali Khare, Ph.D.
  • Transport properties of liquid crystals
  • Now a post-doc with the group of Gregory Rutledge of MIT

Present

• Dan Barnes
  • Solid-fluid phase equilibria by molecular simulation
• Don Visco
  • Molecular and engineering modeling of hydrogen fluoride and alternative refrigerants
• Sandeep Pandit
  • Methods for evaluating phase diagrams by molecular simulation
• Jeff Henning
  • Methods for evaluating phase diagrams by molecular simulation
• Edhi Juwono
  • Engineering modeling of hydrogen fluoride and its mixtures

Relevant Government Agencies

• National Science Foundation (NSF)
• Environmental Protection Agency (EPA)
• Department of Energy (DOE)
• National Institutes of Health (NIH)
• National Institute of Standards and Technology (NIST)

Last modified: January 14, 1997
kofke@eng.buffalo.edu