Publications --- Martin Lisal

PUBLICATIONS

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). [PDF]
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). [PDF]
M. Lisal and V. Vacek, "Molecular dynamics simulations of fluorinated ethanes" Molecular Physics 87: 167-187 (1996). [PDF]
M. Lisal and V. Vacek, "Direct evaluation of vapour-liquid equilibria by molecular dynamics using Gibbs-Duhem integration" Molecular Simulation 17: 27-39 (1996). [PDF]
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). [PDF]
M. Lisal and V. Vacek, "Effective potentials for liquid simulation of thealternative refrigerants HFC-134a (CF₃CH₂F) and HFC-125 (CF₃CHF₂)" Fluid Phase Equilibria 127: 83-102 (1997). [PDF]
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). [PDF]
M. Lisal and V. Vacek, "Direct evaluation of solid-liquid equilibria by molecular dynamics using Gibbs-Duhem integration" Molecular Simulation 19: 43-61 (1997). [PDF]
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). [PDF]
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). [PDF]
M. Lisal and I. Nezbeda, "Pure fluids of homonuclear and heteronuclear square-well diatomics. I. Computer simulation study" Molecular Physics 96: 335-347 (1999). [PDF]
M. Lisal, I. Nezbeda and H. L. Vortler, "Fluid-solid boundary of the compressed EXP-6 fluids" Fluid Phase Equilibria 154: 49-54 (1999). [PDF]
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). [PDF]
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). [PDF]
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). [PDF]
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]
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 98: 2033-2043 (2000). [PDF].
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 99: 291-300 (2001). [PDF].
J. Kolafa, I. Nezbeda and M. Lisal, "Effect of short- and long-range forces on the properties of fluids. III. Dipolar and quadrupolar fluids" Molecular Physics 99: 1751-1764 (2001). [PDF].
W. R. Smith, M. Lisal and R. W. Missen, "The Pitzer-Lee-Kesler-Teja (PLKT) strategy and its implementation by meta-computing software" Chemical Engineering Education 35: 68-73 (2001).
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 181: 127-146 (2001). [PDF].
M. Lisal, C. K. Hall, K. E. Gubbins and A. Z. Panagiotopoulos, "Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations" Fluid Phase Equilibria 194-197: 233-247 (2002). [PDF].
M. Lisal, C. K. Hall, K. E. Gubbins and A. Z. Panagiotopoulos, "Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations" Journal of Chemical Physics 116: 1171-1184 (2002). [PDF]
M. Lisal, W. R. Smith, M. Bures, V. Vacek and J. Navratil, "REMC computer simulation of the thermodynamic properties of argon and air plasmas" Molecular Physics 100: 2487-2497 (2002). [PDF]
W. R. Smith and M. Lisal, "Direct Monte Carlo simulation methods for nonreacting and reacting systems at fixed total internal energy or enthalpy" Physical Review E 66: 01114-1 - 01114-3 (2002). [PDF]
C. M. Colina, M. Lisal, F. R. Siperstein and K. E. Gubbins, "Accurate CO2 Joule-Thomson inversion curve by molecular simulations" Fluid Phase Equilibria 202: 253-262 (2002). [PDF].
M. Lisal, J. Kolafa and I. Nezbeda, "An examination of the five-site potential (TIP5P) for water" Journal of Chemical Physics 117: 8892-8897 (2002). [PDF]
M. Lisal, C. K. Hall, K. E. Gubbins and A. Z. Panagiotopoulos, "Formation of spherical micelles in a supercritical solvent: Lattice Monte Carlo simulation and multicomponent solution model" Molecular Simulation 29: 139-157 (2003). [PDF]
C. M. Colina, C. G. Olivera-Fuentes, F. R. Siperstein, M. Lisal and K. E. Gubbins, "Thermal properties of supercritical carbon dioxide by Monte Carlo simulations" Molecular Simulation 29: 405-412 (2003). [PDF]
M. Lisal and I. Nezbeda, "Conformations of attractive, repulsive, and amphiphilic polymer chains in a simple supercritical solvent: Molecular simulation study" Journal of Chemical Physics 119: 4026-4034 (2003). [PDF]
M. Lisal, W. R. Smith and K. Aim, "Direct molecular-level Monte Carlo simulation of Joule-Thomson processes" Molecular Physics 101: 2875-2884 (2003). [PDF]
M. Lisal, K. Aim, M. Mecke and J. Fischer, "Revised equation of state for two-center Lennard-Jones fluids" International Journal of Thermophysics 25: 159-173 (2004). [PDF]
M. Lisal, I. Nezbeda and W. R. Smith, "Vapor-liquid equilibria in five-site (TIP5P) models of water" Journal of Physical Chemistry B 108: 7412-7414 (2004). [PDF]
M. Lisal and I. Nezbeda, "Conformations of homopolymer chains and their phase behavior in a simple supercritical solvent" Fluid Phase Equilibria 222-223: 247-254 (2004). [PDF]
M. Lisal, J. K. Brennan, W. R. Smith and F. R. Siperstein, "Dual control cell reaction ensemble molecular dynamics: A method for simulations of reactions and adsorption in porous materials" Journal of Chemical Physics 121: 4901-4912 (2004). [PDF]
W. R. Smith and M. Lisal, "Molecular simulation of reaction and adsorption in nanochemical devices: Increase of reaction conversion by separation of a product from the reaction mixture". A. Lagana et al. (Eds.): ICCSA 2004, LNCS 3044, pp. 392-401, 2004. Springer-Verlag Berlin, Heidelberg 2004. [PDF]
R. Budinsky, V. Vacek and M. Lisal, "Vapor-liquid equilibria of alternative refrigerants and their binaries by molecular simulations employing the reaction Gibbs ensemble Monte Carlo method" Fluid Phase Equilibria 222-223: 213-223 (2004). [PDF]
M. Lisal, W. R. Smith and K. Aim, "Analysis of Henry’s constant for carbon dioxide in water via Monte Carlo simulation" Fluid Phase Equilibria 226: 161-172 (2004). [PDF]
J. K. Brennan, M. Lisal, K. E. Gubbins and B. M. Rice, "Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures" Physical Review E 70: 061103-1 - 061103-4 (2004). [PDF]
M. Lisal, W. R. Smith and J. Kolafa, "Molecular simulations of aqueous electrolyte solubility: 1. The expanded-ensemble osmotic molecular dynamics method for the solution phase" Journal of Physical Chemistry B 109: 12956-12965 (2005). [PDF]
M. Lisal, M. Bendova and W. R. Smith, "Monte Carlo adiabatic simulation of equilibrium reacting systems: The ammonia synthesis reaction" Fluid Phase Equilibria 235: 50-57 (2005). [PDF]
M. Lisal, J. K. Brennan and W. R. Smith, "Chemical reaction equilibrium in nanoporous materials: NO dimerization reaction in carbon slit nanopores" Journal of Chemical Physics 124: 064712 (2006). [PDF]
W. R. Smith, M. Lisal and J. K. Brennan, "Effects of confinement on chemical reaction equilibrium in nanoporous materials". M. Gavrilova et al. (Eds.): ICCSA 2006, LNCS 3984, pp. 743-751, 2006. Springer-Verlag Berlin, Heidelberg 2006. [PDF]
M. Lisal, I. Nezbeda, P. Ungerer, J.-M. Teuler and B. Rousseau, "Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene". Journal of Physical Chemistry B 110: 12083-12088 (2006). [PDF]
W. R. Smith, M. Lisal and I. Nezbeda, "Molecular-level Monte Carlo simulation at fixed entropy". Chemical Physics Letters 426: 436-440 (2006). [PDF]
M. Lisal, J. K. Brennan and W. R. Smith, "Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble MonteCarlo. I. Polydispersed polymer systems". Journal of Chemical Physics 125: 16490 (2006). [PDF]
J. K. Brennan, B. M. Rice and M. Lisal, "Simulating polymorphic phase behavior using reaction ensemble Monte Carlo". Journal of Physical Chemistry C 111: 365-373 (2007). [PDF]
M. Lisal and J. K. Brennan, "Alignment of lamellar diblock copolymer phases under shear: Insight from dissipative particle dynamics simulations". Langmuir 23: 4809-4818 (2007). [PDF]
S. Figueroa-Gerstenmaier, M. Francova, M. Kowalski, M. Lisal, I. Nezbeda and W. R. Smith, "Molecular-level computer simulation of a vapor-compression refrigeration cycle". Fluid Phase Equilibria 259: 195–200 (2007). [PDF]
C. H. Turner, J. K. Brennan and M. Lisal, "Replica Exchange for Reactive Monte Carlo Simulations". Journal of Physical Chemistry C 111: 15706-15715 (2007). [PDF]
C. H. Turner, J. K. Brennan, M. Lisal, W. R. Smith, J. K. Johnson and K. E. Gubbins, "Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: A review". Molecular Simulation 34: 119–146 (2008). [PDF]
M. Lisal, P. Cosoli, W. R. Smith, S. K. Jain and K. E. Gubbins, "Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons". Fluid Phase Equilibria 272: 18–31 (2008). [PDF]
M. Lisal, J. K. Brennan and W. R. Smith, "Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble MonteCarlo. II. Supramolecular diblock copolymers". Journal of Chemical Physics 130: 104902 (2009). [PDF]
Al. Malijevsky and M. Lisal, "Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores". Journal of Chemical Physics 130: 164713 (2009). Also selected for the May 11, 2009 issue of Virtual Journal of Nanoscale Science & Technology (an edited compilation of links to articles covering a focused area of frontier research). [PDF]
J. K. Brennan and M. Lisal, "CECAM Workshop: ‘Dissipative particle dynamics: addressing deficiencies and establishing new frontiers’ (16-18 July 2008, Lausanne, Switzerland)". Molecular Simulation 35: 766-769 (2009). [PDF]
Z. Posel, M. Lisal and J. K. Brennan, "Interplay between microscopic and macroscopic phase separations in ternary polymer melts: Insight from mesoscale modelling". Fluid Phase Equilibria 283: 38–48 (2009). [PDF]
F. R. Siperstein, M. Lisal, and J. K. Brennan, "A Molecular Simulation Study of Adsorption of Nitrogen and Methane in Titanium Silicate (ETS-4)". Collection of Czechoslovak Chemical Communications 75: 145-164 (2010). [PDF]
P. Petrus, M. Lisal, and J. K. Brennan, "Self-Assembly of Symmetric Diblock Copolymers in Planar Slits with and without Nanopatterns: Insight from Dissipative Particle Dynamics Simulations". Langmuir 26: 3695-3709 (2010). [PDF] [Supporting Information]