Martin Lisal (Sen. Research Associate) NCSU Department of Chemical Engineering 113 Riddick Labs Raleigh, NC 27513 Phone: (919) 513-2051 Fax: (919) 513-2470 Email: mlisal@unity.ncsu.edu

Projects    Publications     Areas of interest      Directory of all NSF students

Projects:

	Past: Phase and Chemical Equilibria of Complex Fluid Mixtures
	Present: Simulation and Thermodynamics of Micellar Systems

	M. Lisal, K. Watanabe and V. Vacek, "Calculation of second virial coefficients and gaseous viscosities of the refrigerants HFC-32 (CH2F2), HFC-23 (CHF3), and HCFC-22 (CHClF2)" International Journal of Thermophysics 17: 1269-1280 (1996).
	M. Lisal and V. Vacek, "Effective potentials for liquid simulation of the alternative refrigerants HFC-32 (CH2F2) and HFC-23 (CHF3)" Fluid Phase Equilibria 118: 61-76 (1996).
	M. Lisal and V. Vacek, "Molecular dynamics simulations of fluorinated ethanes" Molecular Physics 87: 167-187 (1996).
	M. Lisal and V. Vacek, "Direct evaluation of vapour-liquid equilibria by molecular dynamics using Gibbs-Duhem integration" Molecular Simulation 17: 27-39 (1996).
	M. Lisal and V. Vacek, "Direct evaluation of vapour-liquid equilibria of mixtures by molecular dynamics using Gibbs-Duhem integration" Molecular Simulation 18: 75-99 (1996).
	M. Lisal and V. Vacek, "Effective potentials for liquid simulation of the alternative refrigerants HFC-134a (CF3CH2F) and HFC-125 (CF3CHF2)" Fluid Phase Equilibria 127: 83-102 (1997).
	M. Lisal, R. Budinsky and V. Vacek, "Vapour-liquid equilibria for dipolar two-centre Lennard-Jones fluids by Gibbs-Duhem integration" Fluid Phase Equilibria 135: 193-207 (1997).
	M. Lisal and V. Vacek, "Direct evaluation of solid-liquid equilibria by molecular dynamics using Gibbs-Duhem integration" Molecular Simulation 19: 43-61 (1997).
	H. L. Vortler, I. Nezbeda and M. Lisal, "The Exp-6 potential fluid at very high pressures. Computer simulations and theory" Molecular Physics 92: 813-824 (1997).
	M. Lisal, R. Budinsky, V. Vacek and K. Aim, "Vapor-liquid equilibria of alternative refrigerants by molecular dynamics simulations" International Journal of Thermophysics 20: 163-174 (1999).
	M. Lisal and I. Nezbeda, "Pure fluids of homonuclear and heteronuclear square-well diatomics. I. Computer simulation study" Molecular Physics 96: 335-347 (1999).
	M. Lisal, I. Nezbeda and H. L. Vortler, "Fluid-solid boundary of the compressed EXP-6 fluids" Fluid Phase Equilibria 154: 49-54 (1999).
	M. Lisal, I. Nezbeda and W. R. Smith, "The reaction ensemble method for the computer simulation of chemical and phase equilibria. II. The Br2+Cl2+BrCl system" Journal of Chemical Physics 110: 8597-8604 (1999). [PDF]
	M. Lisal and K. Aim , "Vapor-liquid equilibrium, fluid state, and zero-pressure solid properties of chlorine from anisotropic interaction potential by molecular dynamics" Fluid Phase Equilibria 161: 241-256 (1999).
	M. Lisal, W. R. Smith and I. Nezbeda, "Accurate computer simulation of phase equilibrium for complex fluid mixtures. Application to binaries involving isobutene, methanol, methyl tert-butyl ether, and n-butane" Journal of Physical Chemistry B 103: 10496-10505 (1999). [PDF]
	M. Lisal, W. R. Smith and I. Nezbeda, "Molecular simulation of multicomponent reaction and phase equilibria in MTBE ternary system" AIChE Journal 46: 866-875 (2000).
	M. Lisal, K. Aim and J. Fischer, "Vapour-liquid equilibria of dipolar two-centre Lennard-Jones fluids from a physically based equation of state and computer simulations" Molecular Simulation 23: 363-388 (2000).
	M. Lisal, W. R. Smith and I. Nezbeda, "Computer simulation of the thermodynamic properties of high-temperature chemically-reacting plasmas" Journal of Chemical Physics 113: 4885-4895 (2000). [PDF]
	M. Lisal, W. R. Smith and I. Nezbeda, "Accurate vapour-liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method" Fluid Phase Equilibria submitted (2000).
	V. Jirasek, S. Labik, A. Malijevsky and M. Lisal, "An integral equation and Monte Carlo study of homo- and hetero-nuclear square-well diatomic fluids" Molecular Physics in press (2000).
	I. Nezbeda and M. Lisal, "Effect of short- and long-range forces on the thermodynamic properties of water. A simple short-range reference system" Molecular Physics submitted (2000).

	Molecular Simulation
	Statistical Thermodynamics
	Thermodynamic Properties of Fluids and Mixtures
	Phase and Chemical Equilibria of Complex Fluid Mixtures