Papers Presented at the Fourth Liblice Conference
Monday
19.45 OPENING
J. Valleau (Toronto): Teaching an old dog new tricks:
Some recent (and useful) Monte Carlo stunts [45]
Tuesday
8.30—10.30 CECAM WORKSHOP: NOVEL TRENDS IN THE SIMULATION OF COMPLEX LIQUIDS
Chairman: D. Frenkel (Amsterdam)
A. Panagiotopoulos (Ithaca): Monte Carlo simulations of phase
coexistence [40]
D. Kofke (Buffalo): Phase coexistence properties by molecular
simulation: Gibbs-Duhem integration [20]
W. R. Smith (Guelph): Chemical and phase equilibria from a new
reaction ensemble [20]
T. Biben (Lyon): Large and small spheres [20]
J. Fischer (Bochum): MD study of evaporation from a free
surface [20]
10.50—12.50 CECAM WORKSHOP (contd.)
B. Smit (Amsterdam): Simulation of complex fluids: Recent
progress [40]
E. de Miguel (Sevilla): Simulation of liquid crystals:
An attempt to go beyond hard-core models [20]
J. W. Perram (Odense): The object-oriented development of a
parallel application in polymer dynamics [20]
B. Mulder (Amsterdam): Flexible formalism for persistent
chains [20]
M. Berkowitz (Chapel Hill): Molecular dynamics of membrane/water
interface [20]
19.45—21.45 THEORY
Chairman: J. Fischer (Bochum)
Y. Rosenfeld (Beer-Sheva): The `ideal' liquid: Definition,
properties, and applications [35]
J. K. Percus (New York): Structure of entropy functionals [25]
P. A. Monson (Amherst): A theory of solid solutions [25]
D. Evans (Canberra): Relations between phase space stability and
thermophysical properties [20]
S. Labik (Prague): A new geometrically-based integral equation
hierarchy for hard sphere fluids [15]
Wednesday
8.30—10.30 INHOMOGENEOUS FLUIDS
Chairman: W. A. Steele (University Park)
M. L. Rosinberg (Paris): Perturbation density functional theory
for inhomogeneous polyatomic fluids [40]
S. Sokolowski (Lublin): The effect of pore closure on capillary
condensation using density functionals [20]
G. Stell (Stony Brook): Quenched-annealed systems [20]
E. Glandt (Philadelphia): Molecular fluids in random media [20]
K. E. Gubbins (Ithaca): Molecular simulation of simple fluids
and water in well-characterized pores [20]
10.45—11.50 INHOMOGENEOUS FLUIDS (contd.)
L. Blum (Rio Pedras): Structured charged interfaces: Theory and
experiment [35]
A. D. J. Haymet (Sydney): Water and electrolytes near charged
interfaces [15]
G. M. Torrie (Kingston): Recent results for wholly molecular
theories of electrical double layers [15]
20.00—22.00 POLAR AND IONIC FLUIDS
Chairman: J. W. Perram (Odense)
G. Patey (Vancouver): From dipolar fluids to ferroelectric
liquid crystals [40]
S. Leeuw (Amsterdam): Polar fluid mixtures [20]
P. Kusalik (Halifax): The dielectric constant and the
distribution of the total dipole moment in polar fluids [20]
H. Nishimura (Tokyo): The HNC equation approach to polar
liquids [20]
S. V. Shevkunov (St. Petersburg): Monte Carlo study of the
clusterization in symmetric ionic systems [20]
Thursday
8.30—10.30 ASSOCIATING FLUIDS
Chairman: K. E. Gubbins (Ithaca)
M. Mezei (New York): Issues in modeling liquid water [40]
P. G. Debenedetti (Princeton): Supercooled and glassy water:
Theory, simulations, and experiments [20]
I. Nezbeda (Prague): Molecular theory of real aqueous
systems [20]
E. S. Yakub (Odessa): Statistical thermodynamics of fluids
with saturative attractive forces [15]
M. F. Holovko (Lwow): Integral equation theory for the effects
of association in ionic fluids [15]
L. Blum (Rio Pedras): The solution of the OZ equation for
anisotripic sticky spheres: Towards a model of water [10]
10.50—12.50 CECAM WORKSHOP (contd.)
Chairman: D. Henderson (Mexico City)
P. T. Cummings (Oak Ridge): Molecular simulation of phase
equilibria in electrolyte systems [35]
I. Snook (Melbourne): Million atom simulations and application
to surfaces and colloids [20]
W. A. Steele (University Park): Simulation of fluids confined in
pores of complex shape [20]
R. Holyst (Warsaw): Edge dislocations in thin films and near
surfaces [20]
E. Piotrovskaya (St. Petersburg): Computer simulation of two-phase
coexistence of the LJ fluid in narrow pores [15]
J. Talbot (West Lafayette): Properties of a hard ellipsoidal
fluid confined in a slit pore [10]
19.15—20.15 PANEL DISCUSSION:
PERSPECTIVES FOR CECAM INITIATIVES
ON SIMULATION ON COMPLEX FLUIDS
Moderator: N. Quirke (Orsay)
Speakers: G. Ciccotti (Lyon), P. T. Cummings (Oak Ridge),
D. Frenkel (Amsterdam), K. E. Gubbins (Ithaca), J. W. Perram (Odense)
Friday
9.15—11.10 NORMAL AND CHAIN-MOLECULE FLUIDS
Chairman: W. R. Smith (Guelph)
M. S. Wertheim (Haughton): Fluids of hard convex molecules [40]
D. Henderson (Mexico City): Bridge functions and correlation
functions for hard spheres using inhomogeneous integral
equations [20]
T. Boublik (Prague): Hard body fluids: The 3rd virial
coefficient and equations of state [15]
R. Lustig (Aachen): Simulating equations of state [15]
B. Borstnik (Ljubljana): Approaching the Baxter's sticky limit
by molecular dynamics simulation [15]
J. Vrabec (Bochum): Vapor-liquid phase equilibria of mixtures
from the NpT+test particle method [10]
11.30—13.00 NORMAL AND CHAIN-MOLECULE FLUIDS (contd.)
Chairman: E. Glandt (Philadelphia)
F. del Rio (Mexico City): Theory and simulation of square-well
mixtures [20]
C. Hall (Raleigh): Generalized Flory dimer theory for hard chain
molecules [30]
Y. C. Chiew (Piscataway): Equation of state for chain molecules:
Monte Carlo and perturbation theory results [20]
M. Banaszak (Annandale): Equation of state for Lennard-Jones
chains [20]
13.00 CLOSING REMARKS