| SUNDAY | |||||||
| 14.00-19.30 | registration | ||||||
| 20.00-20.10 | Opening address | ||||||
| 20.10-21.00 | J. P. HANSEN (Mol. Phys. Lecture) | ||||||
| 21.00-23.00 | SOCIAL MIXER | ||||||
| MONDAY | TUESDAY | WEDNESDAY | THURSDAY | ||||
| SESSION I | SESSION IV | SESSION VI | SESSION IX | ||||
| chair | K. E. Gubbins | chair | F. Sciortino | chair | P. Rossky | chair | A. Luzar |
| 8.30-9.20 | G. VOTH | 8.30-9.20 | S. GLOTZER | 8.30-9.20 | F. SCIORTINO | 8.30-9.20 | P. ROSSKY |
| 9.20-9.40 | D.Gillespie | 9.20-9.40 | P. Debenedetti | 9.20-9.40 | M. Mazza | 9.20-9.40 | R. Lynden-Bell |
| 9.40-10.00 | M. Sega | 9.40-10.00 | J. Dyre | 9.40-10.00 | S. Grandner | 9.40-10.00 | M. Berkowitz |
| 10.00-10.20 | A. Klamt | 10.00-10.20 | G. Karlstrom | 10.00-10.20 | G. Kahl | 10.00-10.20 | R. Henchman |
| 10.20-10.50 | coffee | 10.20-10.50 | coffee | 10.20-10.50 | coffee | 10.20-10.50 | coffee |
| SESSION II | SESSION V | SESSION VII | SESSION X | ||||
| chair | J. P. Hansen | chair | G. Voth | chair | M. S. Shell | chair | N. Wilding |
| 10.50-11.40 | N. WILDING | 10.50-11.40 | G. CICCOTTI | 10.50-11.40 | A. GARCIA | 10.50-11.40 | L. GELB |
| 11.40-12.00 | Ch. Outhwaite | 11.40-12.00 | A. Striolo | 11.40-12.00 | M. Jorge | 11.40-12.00 | N. Almarz |
| 12.00-12.20 | D. Boda | 12.00-12.20 | E. Maginn | 12.00-12.20 | B.Laird | 12.00-12.20 | P. Cifra |
| 12.20-12.40 | M. Jardat | 12.20-12.40 | G. Jackson | 12.20-12.40 | A. Patrykiejew | ||
| 12.30 | lunch | ||||||
| 13.00 | lunch | 13.00 | lunch | 13.00 | lunch | ||
| 13.30 | CONFERENCE | ||||||
| EXCURSION (vineyards and wine degustation) | SESSION XI | ||||||
| chair | W. R. Smith | ||||||
| 18.00 | dinner | 18.00 | dinner | 15.00-15.40 | P. MONSON | ||
| 19.30 | dinner | 15.40-16.00 | Wei Dong | ||||
| SESSION III | SESSION VIII | 16.00-16.20 | K. E. Gubbins | ||||
| chair | L. Gelb | chair | G. Jackson | 16.20-16.50 | coffee | ||
| 19.30-20.20 | M. S. SHELL | 20.30-22:30 | POSTER SESSION* | 19.30-20.20 | A. LUZAR | 16.50-17.10 | D. Laria |
| 20.20-20.40 | E. Muller | 20.20-20.40 | P. Jedlovszky | 17.10-17.30 | M. Schoen | ||
| 20.40-21.00 | break | 20.40-21.00 | break | 17.30-18.00 | D. HENDERSON | ||
| 21.00-21.20 | D. Kofke | 21.00-21.20 | N. Quirke | 18.00 | closing remarks | ||
| 21.20-21.40 | S. Sokolowski | 21.20-21.40 | C. Vega | ||||
| 21.40-22.00 | T. Lafitte | 21.40-22.00 | E. Noya | 19.00-24.00 | BANQUET | ||
| Giovanni Ciccotti | Techniques for rare events |
| Angel Garcia | Calculation of the pressure and temperature stability diagram of a protein by molecular dynamics simulations |
| Lev Gelb | Phase transitions, thermodynamics and solubility in polyomino fluids |
| Sharon Glotzer | Self-assembly and packing of tetrahedra |
| Jean-Pierre Hansen | Wetting and drying scenarios of ionic solutions |
| Alenka Luzar | Nanoconfined water under electric field |
| Peter Monson | Modeling dynamics of capillary condensation and evaporation |
| Peter Rossky | Protein hydration |
| Francesco Sciortino | Patchy colloids studied with primitive models |
| M. Scott Shell | Multiscale modeling and analysis using the relative entropy |
| Gregory Voth | Multiscale coarse-graining of complex liquids |
| Nigel Wilding | Freezing transition and crystalline phases of polydisperse spheres |
| Noé Almarza | Lattice gas models of simple systems with complex phase behavior |
| Max Berkowitz | Hydration force acting between model hydrophilic surfaces. |
| Dezso Boda | Is the primitive model of electrolytes a good model to reproduce the mean activity coefficient of electrolytes? |
| Peter Cifra | Shape transition in semiflexible biomacromolecules confined in a channel and in a cavity |
| Pablo Debenedetti | Thermodynamic and kinetic models of chiral amplification |
| Wei Dong | Scaled particle theory for a hard-sphere fluid confined in different model matrices |
| Jeppe Dyre | "Isomorphs" in liquid phase diagrams |
| Dirk Gillespie | An efficient algorithm for density functional theory of fluids in three dimensions for charged, hard sphere fluids |
| Stefan Grandner | Impact of charged confining substrates on the structure formation in colloidal solutions |
| Keith Gubbins | TBA |
| Richard Henchman | Potential energy surface and free energy of aqueous solutions |
| Douglas Henderson | Understanding liquids |
| Marie Jardat | Influence of small ions on protein-protein and protein-DNA interactions |
| Pal Jedlovszky | Structure of coexisting liquid phases of supercooled water |
| Miguel Jorge | A critical assessment of methods for the intrinsic analysis of liquid interfaces |
| George Jackson | The invalidation of the virial route to the surface tension of nanoscale fluid drops due to fluctuations in the free energy |
| Gerhard Kahl | Single-particle and collective slow dynamics of colloids in porous confinement |
| Gunnar Karlström | Retardation effects breaking long-range structural ordering in dipolar fluids |
| Andreas Klamt | COSMO-RS: From quantum chemistry to liquid phase thermodynamics |
| David Kofke | Advances in the calculation and application of cluster integrals for fluid properties prediction |
| Thomas Lafitte | Modelling the anomalies in the thermodynamic properties of water with associating Mie segments of variable repulsive/attactive range |
| Brian Laird | Calculation of interfacial free energies from atomistic simulation with Gibbs-Cahn integration |
| Daniel Laria | Polar mixtures under nanoconfinement |
| Ruth Lynden-Bell | Hydrophobic phenomena in water: the contributions of network structure, hydrogen bond strength and density |
| Edward J. Maginn | A Molecular Simulation Study of the Structure and Dynamics of Chemically Functionalized Ionic Liquids |
| Marco Mazza | Reentrant nematic phases in confinement |
| Erich Muler | A new paradigm in developing models for use in molecular simulations of complex fluids: The top-down coarse- graining approach, from equation of state to simulation energy |
| Eva Noya | Quantum effects in liquid water and the ice phases: the path to a new empirical model for water |
| Christopher Outhwaite | The planar electric double layer at and near zero surface charge for a restricted primitive model electrolyte |
| Andrzej Patrykiejew | Freezing and demixing in two-dimensional symmetrical mixtures |
| Nick Quirke | The interaction of nanomaterials with water |
| Martin Schoen | Sorption-induced deformation of mesoporous materials |
| Marcello Sega | The problem of sugar puckering in molecular dynamics simulations |
| Stefan Sokolowski | Microscopic structure and thermodynamics of a core-softened model fluids |
| Alberto Striolo | Graphene sheets-oil nanocomposites: Equilibrium and transport properties from molecular simulation |
| Carlos Vega | Successes and failures in the description of water when simulating simple models |
1Ashton, D.Simulation of highly size-asymmetric fluids through an expanded grand
canonical ensemble
2Autieri, E.Coarse grained simulations of functionalized hyaluronic acid hydrogels
3Ayadim , A.Structure of a confined mixture of non-additive hard-spheres from the
generalized fundamental measure functional
4Baranyai, A.Clusters of classical water models
5Baranyai, A.A transferable classical potential for the water molecule
6Boda, D.The adaptive Grand Canonical Monte Carlo algorithm to determine individual
ionic chemical potentials in electrolytes
7Boda, D.How to drive an ion through a sharp dielectric boundary in a computer
simulation?
8Borowko, M.Adsorption of short chains and their mixtures with spherical molecules on
surfaces modified with end-grafted polymers
9Botan, A.Two-phase flow in porous media from molecular simulation
10Boublik, T.Density profiles in inhomogeneous systems: Hydrogen near a graphite wall and
in a tube
11Brennan, J.Mesoscale modeling of dynamic response: Constant-energy dissipative
particle dynamics simulations
12Brunet, Ch.Effect of an electric field on confined fluids of polarizable particles: Slab
adapted 3-D Ewald-summation for Monte Carlo simulation
13Bryk, P.Critical wetting for short range forces revisited. New results of monte carlo
simulations.
14Darvas, M.Computer simulation study of the transfer of simple and composite ions
through water/organic interface
15Darvas, M.Adsorption and aggregation of oxalic acid on ise surface: Computational study
of atmospheric aerosol formation and cloud condens
16Desbiens, N.Evaluation of the accuracy of the KLRR theory and treatment of mixtures
17Dominguez, H.Computer simulations for the liquid-liquid coexistence curve in the
perfluorohexane-heptane system
18Dopazo-Paz, A.Ability of three additive pair-wise intermolecular potentials based on the rigid
molecule approximation to describe the methanol
19Doppelbauer, G.Self-assembly scenarios of patchy colloidal particles
20Fartaria, R.Density minimum in the isotropic-nematic transition of hard cut-spheres
21Francova, M.Bubble- and dew-point computer simulation of multicomponent mixtures with
application to refrigeration cycles
22Gallardo, A.Modeling and simulation of adsorption in pillared interlayered clays
23Garrido, N.Optimization of free energy calculations based on number of intermediate
steps and simulation lengths analysis
24Gazzillo, D.Dipolar sticky hard spheres within the Percus-Yevick approximation plus
orientational linearization
25Gelb, L.First-principles Monte Carlo simulations of elemental fluid phase equilibria
26Ghatee, M. H.The extent of molecular orientation at liquid/vapor interface of polar liquids by
molecular dynamics simulation
27Ghatee, M. H.Molecular dynamics simulation of graphite and electroanalytical recognized
binders: Ionic liquid and conventional paraffine binders
28Gillespie, D.A density functional theory of ions at a dielectric interface
29Godec, A.Topology and statistics of density fluctuations in liquid water
30Gomez Alvarez, P.MC simulations of methanol in gas phase. Structural and thermodynamic
analysis using the two-state concept
31Gonzalez-Salgado, D.Solid-solid and solid-liquid equilibria of the OPLS model of methanol
32Greschek, K.Self-assembled structures of rodlike colloids in confinement
33Hantal, G.Grand Canonical Monte Carlo study of the adsorption properties of acetone,
formaldehyde, formic acid and methanol on ice surface
34Horsch , M.The air pressure effect on the homogeneous nucleation of carbon dioxide by
molecular simulation
35Jaeger, S.Colloidal suspensions of magnetic particles in time-dependent external fields
36Jedlovszky, P.A new method for determining the interfacial molecules and characterizing the
surface roughness in computer simulations.
37Jedlovszky, P.Molecular aggregates in the aqueous solutions of bile acid salts. A molecular
dynamics simulation
38Jirsak, J.On the stability limit of liquid water
39Kantorovich, S.Structural transitions in magnetic fluids: Theory and computer simulations
40Kolafa, J.Hydrogen-bond defect in the structure of ice lh
41Kosovan, P.Diffusion of a tracer particle in the polymer network of a hydrogel
42Krejci, J.EXP6 fluids at extreme conditions modeled by 2-Yukawa potential
43Lamperski, S.The individual activity coefficients of a solvent primitive model electrolyte
calculated from the Inverse grand canonical Monte Carlo
44Lichtner, K.Dynamics of ferromagnetic colloidal particles in confined geometries
45Matas, K.MD simulation of water evaporation retardation
46Melnyk, R.Structure and thermodynamics of EXP6 fluid: Augmented van der Waals theory vs computer simulations.
47Namayandeh Jorabchi, M.Self-assembled ordered structures on solid substrate
48Neitsch, H.Event-driven simulation of spherical colloids with ultra short-ranged attractive interactions in a slit-pore geometry
49Nieto-Draghi, C.Rheological behaviour of diesel fuels at extreme conditions: Compositional
analysis, experimental measurements and molecular dynamics
50Predota, M.Non-equilibrium molecular simulations of the solid-liquid interface
51Papaioannou, V.Predicting the vapour-liquid and liquid-liquid phase behaviour of aqueous
solutions with the SAFT-gamma group contribution approximation
52Petrus, P.Lamellae formation in DPD simulations of diblock copolymers: Effect of
lamellar orientation on layer spacing
53Pineiro, M. M.Determination of interfacial properties of the water + methane mixture under
slab confinement using Monte Carlo simulation
54Posel, Z.Scaling laws for polymers in dissipative particle dynamics revised
55Preisler, Z.Branched polymers in pores
56Prochazka, K.Persistence length of semiflexible polyelectrolytes
57Rodriguez, J.Coaxial cross-diffusion through carbon nantoubes
58Rodriguez, J.Polar mixtures under nanoconfinement
59Rosenthal, G.Ordering of amphiphilic particles at a hard wall
60Rutkai, G.Dynamic Monte Carlo simulation in ion channels
61Rzysko, W.Phase diagrams for dimers built of Lennard-Jones segments
62Schmidle, H.Liquid-gas phase transition in a ferrofluid monolayer in an external field
63Scholl-Paschinger, E.Computer simulation of self-assembly and crystallization of proteins
64Schreckenberg, J.Aqueous electrolyte solutions modelled with SAFT-VRE: Predictions of global
phase behaviour and the influence of salt on the liquid
65Singh, J.Self assembled monolayer of alkanol on mica surface: A molecular dynamic
66Skvor, J.Percolation line and response functions in simple supercritical fluids
67Stenhammar, J.Nondielectric long-range solvation effects in molecular simulations of polar
68Striolo, A.Potential of mean force between aqueous single walled carbon nanotubes in
surfactant solutions
69Striolo, A.Aqueous solutions on silica surfaces: Structure and dynamics from simulations
70Sumi, T.A mechanism of high-pressure unfolding of proteins: a formation of interfacial
high-density hydration shell
71Trokhymchuk, A.Fluids at extreme conditions
72Troncoso, J.Behavior of the isobaric thermal expansivity against temperature and pressure
for fluids
73Trulsson, M.Stockmayer fluids and SPC/E water in hyperspherical geometry
74Uhlik, F.A coarse-grained model of DNA
75Viererblova, L.Reparameterization of the four-site polarizable water model
76Zacharoudiou, I.Viscous fingering in the complete wetting regime
77Henderson, D.Charged hard sphere solidification
78Leroch, S.Adsorption from dilute solutions and forces between nanoparticles
