EMLG - JMLG annual meeting 2013

9 - 13 September 2013, University of Lille 1, France

Global Perspectives on the Structure and Dynamics of Liquids and Mixtures: Experiment and Simulation


Monday, 9 September
09:00 - 17:00Registration
17:00 - 17:30Conference opening

Session 1 (Chair: A. Seitsonen)
17:30 - 18:00Structure and dynamics of liquids in hydrophilic mesopores
T. Yamaguchi (Fukuoka, Japan)
18:00 - 18:20Calculation of free energy of mixing of two neat liquids in computer simulations
P. Jedlovszky (Budapest, Hungary)
18:20 - 18:40Mechanisms of acceleration and retardation of water dynamics by ions
D. Laage (Paris, France)
19:00 - 21:30Welcome reception

Tuesday, 10 September
Session 2 (Chair: P. Jedlovszky)
08:30 - 09:00Two-dimensional characterization of the effect of solute on H2O: A thermodynamic probing methodology
Y. Koga (Vancouver, Canada)
09:00 - 09:30Structural and dynamical properties of high density and low density water investigated by ultrafast non-linear spectroscopy and computer simulation
R. Righini (Florence, Italy)
09:30 - 09:50Size-dependent breakdown of the Stokes-Einstein-Debye model for weakly and strongly interacting liquid mixtures
K. Wynne (Glasgow, UK)
09:50 - 10:10Microscopic flow induced by a diffusing particle
D. Lesnicki (Paris, France)
10:10 - 10:30Ab initio molecular dynamics simulations of formaledehyde aqueous solutions
P. Delcroix (Lille, France)
10:30 - 10:50Molecular association in statistical thermodynamics
W. Schröer (Bremen, Germany)
10:50 - 11:05Coffee break

Session 3 (Chair: K. Wynne)
11:05 - 11:35Liquids and solutions of geochemical interests studied by first-principle molecular dynamics
R. Vuilleumier (Paris, France)
11:35 - 11:55Hydbrid molecular dynamics-hydrodynamics implementation of two dimensional Mercedes Benz water model
D. Nerukh (Birmingham, UK)
11:55 - 12:15Developing a ‘first-principles’ liquid water potential
F. Ingrosso (Vandoeuvre-lès-Nancy, France)
12:15 - 12:35Molecular density functional theory of water
G. Jeanmairet (Paris, France)
12:35 : 12:55Electric field influence on the uranyl association in aqueous solutions
M. Holovko (Lviv, Ukraine)
12:55 - 14:30Lunch

Session 4 (Chair: H. Torii)
14:30 - 15:00Ultrafast optical Kerr studies of solutions
S. Meech (Norwich, UK)
15:00 - 15:20Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal
A. Seitsonen (Zürich, Switzerland)
15:20 - 15:40Molecular dynamics study of partially miscible water/n-alcohols binary mixtures. Local structure and dynamics and the insight from the hydrogen-bonding network impact
J. Samios (Athens, Greece)
15:40 - 16:00Influence of solution composition and molecular mass on ion binding with sodium poly(sodium 4-styrensulfonate)
M. Bartczak (Lodz, Poland)
16:00 - 16:20Complex dynamical aspects of acetone as solvent in organic electrolytic solutions
M.G. Giorgini (Bologna, Italy)
16:20 - 16:35Coffee break

Session 5 (Chair: P. Bopp)
16:35 - 17:05Spectroscopic and structural properties of solutions from ab initio molecular dynamics
L. Guidoni (Rome, Italy)
17:05 - 17:25Atom-atom bridge functions extracted from molecular simulations
G.N. Chuev (Leipzig, Germany; Pushchino, Russia)
17:25 - 17:45Polarizable, transferable potentials for water and alkali- and halide ions
P.T. Kiss (Budapest, Hungary)
17:45 - 18:05Organic solvents strongly modify flavonoids reactivity, fluorescence and photophysical properties. An integrated spectroscopic and ab initio study
A. Mezzetti (Lille, France)
18:05 - 19:40POSTER SESSION
20:00 - 21:00RECEPTION at the City Hall

Wednesday, 11 September
Session 6 (Chair: J. L. Hazemann)
08:30 - 9:00The structure features of solvent near the critical isotherms
M.G. Kiselev (Ivanovo, Russia)
09:00 - 09:30MD-XAS studies of supercritical aqueous solutions
G. Ferlat (Paris, France)
09:30 - 09:50Investigation of the H2O-CO2 system by Raman spectroscopy in supercritical conditions
A. Bordage (Grenoble, France)
09:50 - 10:10Conformation equilibrium of paracetamol diluted in supercritical carbon dioxide
R. Oparin (Ivanovo, Russia)
10:10 - 10:30New formulation of equations of state based on modifications of corresponding states principal
S. Lago (Seville, Spain):
10:30 - 10:45Coffee break

Session 7 (Chair: J. Yarwood)
10:45 - 11:05Molecular dynamics simulations of a thermo-responsive polymer (PNIPAAM) in aqueous solution
L. Lorbeer (Essen, Germany)
11:05 - 11:25Temperature-dependent structure of aqueous poly(N-isopropylacrylamide): Further microscopic insights
T. Sato (Nagano, Japan)
11:25 - 11:45Liquid structure and the noncoincidence effect of liquid dimethyl sulfoxide revisited
M. Musso (Salzburg, Austria)
11:45 - 12:05Dielectric spectra of ionic solutions and the Hubbard-Onsager effect
M. Sega (Vienna, Austria):
12:05 - 12:25Investigating structural properties of polydisperse dipolar hard and soft spheres
S.S. Kantorovich (Vienna, Austria)
12:25 - 12:45The hydration of formic and acetic acid
S. Imberti (Oxford, UK)
12:45 - 13:05Hansen solubility spheres of polymers via COSMO-RS
A. Benazzouz (Lille, France)
13:05 - 14:15Lunch

Session 8 (Chair: D. Laage)
14:15 - 14:45A Kirkwood-Buff approach to protein folding and self-assembly of proteins
A. Ben-Naim (Jerusalem, Israel)
14:45 - 15:15Hydration dynamics of aqueous solutions of biorelevant molecules by light scattering experiments and molecular dynamics simulations
M. Paolantoni (Perugia, Italy)
15:15 - 15:35Intermolecular interactions and molecular dynamics in globular protein solutions
K. Yanase (Nagano, Japan)
15:35 - 15:55Structure and dynamics of biomolecules in non-aqueous ionic media
B. Minofar (Nove Hrady, Czech Rebublic)
15:55 - 16:15Water-protein interactions: A structural study on the hydration of glutathione
F. Bruni (Rome, Italy)
16:15 - 16:30Coffee break

Session 9 (Chair: M. Musso)
16:30 - 17:00Stability of lyophilized protein and residual water: insights from simulations
F. Affouard (Lille, France)
17:00 - 17:20Was binding of free amino acids an early innovation in the evolution of allostery?
R. Etterich (Nove Hrady, Czech Rebublic)
17:20 - 17:40Cooperative rearranging regions and coexisting phases in water at biological and inorganic interfaces
G. Franzese (Barcelone, Spain):
17:40 - 18:00A RISM study of amino-acid hydration in biologically relevant solutions
M.V. Fedotova (Ivanovo, Russia)
18:00- 19:30POSTER SESSION
19:30 - 20:30EMLG/JMLG Board Meeting

Thursday, 12 September
Session 10 (Chair: R. Buchner)
08:30 - 09:00From micro- to mesoscopic structural organization in ionic liquids and their mixtures
A. Triolo (Rome, Italy)
09:00 - 09:30Meso- and microscopic behavior of ionic liquids in molecular liquids
T. Takamuku (Saga, Japan)
09:30 - 09:50Ion speciation in mixtures of protic ionic liquids and molecular solvents: From contact- to solvent-separated ion pairs
R. Ludwig (Rostock, Germany)
09:50 - 10:10The ionic liquids catalyzed conversion of CO2 to cyclic carbonates: A molecular level understanding of the reaction mechanism combining in situ spectroscopy and molecular modeling
T. Tassaing (Bordeaux, France)
10:10 - 10:25Coffee break

Session 11 (Chair: D. Paschek)
10:25 - 10:45Structure and dynamics of the binary systems based on imidazolium room temperature ionic liquids with polar solvents
O.N. Kalugin (Kharkiv, Ukraine)
10:45 - 11:05Anomalous diffusion in ionic liquids. A classical molecular dynamics study
G. Ivanovskis (Moscow, Russia)
11:05 - 11:25Dynamics of the nitrate anion at the surface of ice
C. Toubin (Lille, France)
11:25 - 11:45Influence of water dissolution on lithium ion solvation in 1-ethyl-3-methylimidazolium bis(trifluoromethansulfonyl) amide ionic liquid
T. Umecky (Saga, Japan)
11:45 - 12:05Microscopic aspect of ionic liquid and benzene mixtures probed by femtosecond Raman-induced Kerr effect spectroscopy
H. Shirota (Chiba, Japan)
12:05 - 12:25Properties of strongly diluted dimethylimidazolium chloride-mono-substituted benzene systems at 400K
N.A. Atamas (Kiev, Ukraine)
12:25 - 12:45Condensation of asymmetric electrolytes at an interface due to electrostatic correlations: theory and computer simulation
A.I. Frolov (Ivanovo, Russia)
12:45 - 14:00Lunch

Session 12 (Chair: R. Ludwig)
14:00 - 14:30Universal many-body relaxation and diffusion in interacting complex systems: Fundamental physics and rich application
K.L. Ngai (Pisa, Italy)
14:30 - 15:00Dynamics in glass forming hydrogen-bonded liquids, 100 years after Debye’s model
R. Böhmer (Dortmund, Germany)
15:00 - 15:30Evidences for coexisting distinct phases in interfacial water
J.M. Zanotti (Saclay, France)
15:30 - 15:50Structure and dynamics of cryoprotectants in supercooled water from molecular simulations
S. Heckhausen (Rostock, Germany)
15:50 - 16:15Coffee break
16:15 - 18:30Conference Excursion (Lille Métropole Museum of Modern, Contemporary and Outsider Art (LaM))
20:15 - 23:00Conference Banquet

Friday, 13 September
Session 13 (Chair: B. Chazalon)
08:30 - 09:00A different look at the molecular structure of clathrate hydrates
A.K. Sum (Golden, USA)
09:00 - 09:20A spectroscopic and simulation of ionic clathrate hydrates
A. Desmedt (Bordeaux, France)
09:20 - 09:40High-pressure phases in hydrogen hydrates
G.S. Smirnov (Moscow, Russia):

Session 14 (Chair: J. Samios)
09:40 - 10:10Kinetics of gelation and densification of nanopourous silica xerogel: a structural and textural study
M. Bouazaoui (Lille, France)
10:10 - 10:30Development of gel laser materials using rare-earth complexes applicable to green-orange-tunable lasers. 1. Surface-liquid interactions of organogels
K. Nishiyama (Shimane, Japan)
10:30 - 10:45Coffee break

Session 15 (Chair: T. Takamuku)
10:45 - 11:05Well-tempered glycerol
W. Spiwok (Prague, Czech Republic)
11:05 - 11:25System size dependence of strain rate dependent shear viscosity calculations
I. Borzsak (Szombathely, Hungary)
11:25 - 11:45Collective dynamics of liquid benzene
K. Yoshida (Fukuoka, Japan)
11:45 - 12:05A fundamental study of MX2 group of molecules as a model to the liquid state
Z. Akdeniz (Istanbul, Turkey)
12:05 - 13:00EMLG/JMLG General Assembly
13:00 - 14:30Lunch