Conference Program

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Wednesday, 5 September

17.40-18.00: Conference opening

Session 1 (chair: Pál Jedlovszky):

18.00-19.00: Gábor Pálinkás (Budapest, Hungary): Characterization of supramolecular associations in solution


19.00-21.00: Welcome reception

Thursday, 6 September

Session 2 (chair: Hajime Torii):

08.30-09.30: Colin Bain (Durham, UK): Micelle processes at surfaces and in solution

09.30-09.50: Martin Lísal (Prague, Czech Republic): Chiral room-temperature ionic liquids: insight from molecular dynamics simulations

09.50-10.10: Ralf Ludwig (Rostock, Germany): Low-frequency modes of protic molten salts and ionic liquids: detecting and quantifying hydrogen bonding

10.10-10.30: Bogdan Marekha (Kiev, Ukraine): Microscopic structure of ion pairs formed by [Bmim+BF4] and [Bmim+TfO]


10.30-11.00: Coffee break

Session 3 (chair: Philippe Bopp):

11.00-12.00: Miguel Jorge (Porto, Portugal): Ionic liquid interfaces: new insights from molecular simulation

12.00-12.20: Hideaki Shirota (Chiba, Japan): Microscopic aspect of ionic liquid and water mixtures probed by femtosecond raman-induced kerr effect spectroscopy

12.20-12.40: Eliane Schmidt (Rostock, Germany): The influence of the cation and the anion on the diffusion coefficients of ionic liquids in different solvents

12.40-13.00: Toshiyuki Takamuku (Saga, Japan): Substituent effects on mixing of ionic liquid with benzene derivatives


13.00-14.30: Lunch


Session 4 (chair: Mauro Rovere):

14.30-15.30: Ilan Benjamin (Santa Cruz, USA): Fluid interface fluctuations and chemical reactivity

15.30-15.50: George Horvai (Budapest, Hungary): Experiences with the ITIM model in simulating liquid surfaces and interfaces

15.50-16.10: Marcello Sega (Rome, Italy): Interfacial properties of water: an atomistic perspective on hydrodynamic problems

16.10-16.30: Mária Darvas (Budapest, Hungary): Computer simulation study of the transfer of simple and composite ions through water/organic interface – an intrinsic approach


16.30-17.00: Coffee break

Session 5 (chair: Myroslav Holovko):

17.00-18.00: Geraldine Richmond (Eugene, USA): Line ’em all up: Assembly of surfactants, macromolecules and nanoparticles at liquid-liquid interfaces

18.00-18.20: Milan Předota (Ceske Budejovice, Czech Republic): Molecular dynamics determination of the dynamic properties of the solid–liquid interface

18.20-18.40: Dung di Caprio (Paris, France): Fluctuations effects at confining interfaces. Depletion density profiles

18.40-19.00: Takayoshi Kimura (Osaka, Japan): Enthalpic interactions of chiral limonenes in some aliphatic alcohols


19.00-22.00: Wine tasting (optional event)


Friday, 7 September

Session 6 (chair: Renzo Vallauri):

08.30-09.30: Marie-Paule Pileni (Paris, France): Nanocrystallinity and supracrystallinity: a real challenge

09.30-09.50: Mikhail Kiselev (Ivanovo, Russia): The conformational manifolds of drug-like molecules as studied in combination of experimental and computational techniques

09.50-10.10: Dominik Horinek (Regensburg, Germany): Stability of peptides in urea/water mixtures

10.10-10.30: Dezső Boda (Veszprém, Hungary): Selectivity and conduction of a model calcium channel studied by the NP+LEMC method


10.30-11.00: Coffee break

Session 7 (chair: Abdenacer Idrissi):

11.00-12.00: Miklós Zrínyi (Budapest, Hungary): Complex fluids and polymer networks: a fascinating alliance

12.00-12.20: Sofia Kantorovich (Rome, Italy): Structure factor of the self-assembling short DNA duplexes: theory and coarse-grained simulations

12.20-12.40: Koji Yoshida (Fukuoka, Japan): Alcohol effect on structure, dynamics, and aggregation of peptide and protein

12.40-13.00: Zuzana Benková (Porto, Portugal): Molecular dynamics study of water interacting with siloxane surface modified by poly(ethylene oxide) chains


13.00-14.30: Lunch  

Session 8 (chair: Toshio Yamaguchi):

14.30-15.30: Mikhail Avdeev (Dubna, Russia): Particle interaction in polydisperse magnetic fluids: experimental aspects

15.30-15.50: Elena Pyanzina (Ekaterinburg, Russia): Ground state of magnetic particles with shape anisotropy

15.50-16.10: István Szalai (Veszprém, Hungary): Nonlinear magnetic properties of ferrofluids

16.10-16.30: Elena Minina (Stuttgart, Germany): Various methods of pressure calculation for polydisperse ferrofluids in bulk and confinement

16.30-17.00: Coffee break

17.00-19.00: POSTER SESSION

19.00-20.00: EMLG/JMLG Board Meeting

Saturday, 8 September

Session 9 (chair: Ivo Nezbeda):

08.30-09.30: Akihiro Wakisaka (Tsukuba, Japan): Molecular clustering inherent in the liquid state: Effect of relativity in the intermolecular interaction energies

09.30-09.50: Toshio Yamaguchi (Fukuoka, Japan): Thermal behaviour, structure and dynamics of low temperature water confined in periodic mesoporous organosilica

09.50-10.10: Mauro Rovere (Roma, Italy): Do ions affect the structure of water? Ion hydration and structure of water in supercooled aqueous solutions: a test of the structure making and breaking concept

10.10-10.30: Myroslav Holovko (Lviv, Ukraine): The scaled particle theory for fluids in random porous media


10.30-11.00: Coffee break

Session 10 (chair: Wojciech Gadomski):

11.00-12.00: Maria Antonietta Ricci (Roma, Italy): Proton momentum distribution and kinetic energy in water

12.00-12.20: Ari Seitsonen (Zürich, Switzerland): Solvation of flavonoids in organic solvents: Study using ab initio molecular dynamics

12.20-12.40: Hajime Torii (Shizuoka, Japan): Electronic reorganizations induced by intra- and intermolecular vibrational dynamics and spectral intensities in liquid water

12.40-13.00: Shinya Hosokawa (Kumamoto, Japan): Collective dynamics of molecular liquids


13.00-14.30: Lunch

14.30-19.00: Conference Excursion (to the Miskolctapolca cave bath)

19.00-23.00: Conference Banquet


Sunday, 9 September

Session 11 (chair: Toshiyuki Takamuku):

08.30-09.30: Nobuyuki Matubayasi (Kyoto, Japan): Effects of water and cosolvent on functional molecules in solution

09.30-09.50: Ivo Nezbeda (Prague, Czech Republic): Excluded volume versus hydrogen bonding: Complementary or incompatible concepts?

09.50-10.10: Nikolai Medvedev (Novosibirsk, Russia): Calculation of the volumetric characteristics on molecular dynamics models of solutions. Ability and pitfalls

10.10-10.30: Alexander Kaiser (Innsbruck, Austria): Visualization of long- and short-lived hydrogen-bonded clusters in liquid ethylene-glycole


10.30-11.00: Coffee break

Session 12 (chair: Richard Buchner):

11.00-11.40: Yoshihito Osada (Wako, Japan): Artificial muscle - soft and wet  nano-biomachine of the next era

11.40-12.00: Koichiro Sadakane (Tokai, Japan): Do ions affect the structure of water? Ion hydration and structure of water in supercooled aqueous solutions: a test of the structure making and breaking concept

12.00-12.20: Imre Bakó (Budapest, Hungary): Electronic structure of liquid water

12.20-12.40: Péter Kiss (Budapest, Hungary): From high pressure ice to gas clusters of water


12.40-13.00 EMLG/JMLG General Assembly

13.00-14.30: Lunch


List of Posters


Szabolcs Bálint (Budapest, Hungary): The structure of aqueous sodium and gallium hydroxide solutions – a combined solution X-ray diffraction and simulation study

Marina Fedotova (Ivanovo, Russia): 3D-RISM study of ion-molecular complex formation of glycine zwitterion with inorganic ions in biologically relevant aqueous electrolyte solutions

Marina Fedotova (Ivanovo, Russia): The hydration of aniline and benzoic acid: Analysis of radial and spatial distribution functions

György Hantal (Cambridge, USA): Locality and energetics of charge transfer effects in ionic liquids

Zoltán Ható (Veszprém, Hungary): Direct simulation of steady-state diffusion by classical Monte Carlo methodologies

Silke Heckhausen (Rostock, Germany): Computer simulation study of molecular processes in ice and supercooled solutions

Myroslav Holovko (Lviv, Ukraine): Maier-Saupe nematogenic fluid in contact with a hard wall: bulk and surface properties

Myroslav Holovko (Lviv, Ukraine): Thermodynamics for a fluid of hard spherocylindrical rods in random porous media

Yuka Horikawa (Tokyo, Japan): Electronic state of liquid molecules observed by soft X-ray emission spectroscopy

Shinya Imura (Fukuoka, Japan): Molecular dynamic simulation of 10 residues peptide in fluoroalcohol - water mixtures

Yutaro Inada (Kusatsu, Japan): High-pressure solubility of benzene in water at temperatures between 288.2 K and 318.2 K

Angéla Jedlovszky-Hajdú (Budapest, Hungary): Magnetoresponsive 2D and 3D electrospun scaffold for tissue engineering

Angéla Jedlovszky-Hajdú (Budapest, Hungary): The effect of adsorbed carboxyl groups on magnetite nanoparticles in water relaxation

Jan Jirsák (Ústí nad Labem, Czech Republic): Hydration thermodynamics of nonpolar solutes by simple molecular models

Yasuo Kameda (Yamagata, Japan): Solvation structure of Li+ in concentrated LiPF6-DMC solutions studied by neutron diffraction with 6Li/7Li isotopic substitution method

Alexandra Kim (Novosibirsk, Russia): MD-study of volumetric and hydrophobic properties of the amphipile molecule C8E6

Ekaterina Krutikova (Ekaterinburg, Russia): Anisotropy of a structure factor of polydisperse magnetic nanofluids under an external field

Elena Minina (Stuttgart, Germany): Virial coefficients for the systems of magnetic dipolar spheres: the influence of confinement

Maurizio Musso (Salzburg, Austria): The noncoincidence effect of the overtone of the C=O stretching mode of acetone

Bernd Mühldorf (Regensburg, Germany): Dynamics, hydration and ion association in aqueous solutions of ionic liquids based on oligoether carboxylates

Saidmuhamad Odinaev (Dushanbe, Tajikistan): Investigation of the law of corresponding states for the viscous properties of classical liquids

Saidmuhamad Odinaev (Dushanbe, Tajikistan): On the determination of the range of frequency dispersion of dynamical coefficients of viscosity of aqueous solutions of electrolytes

Stanislav Pařez (Prague, Czech Republic): Determination of distance-dependent viscosity of mixtures in parallel slabs using non-equilibrium molecular dynamics

Stanislav Pařez (Prague, Czech Republic): Mutual diffusion in the ternary mixture water + methanol + ethanol and its binary subsystems

Dietmar Paschek (Rostock, Germany): Computer simulation of the OH/D stretching band of liquid water as a function of temperature and pressure

Kamil Polok (Warsaw, Poland): Dynamics in ethanol/water mixtures: Optical Kerr Effect and simulation study

Milan Předota (Ceske Budejovice, Czech Republic): Electrokinetic properties of the rutile/water interface: Zeta-potential prediction from computer simulations

Elena Pyanzina (Ekaterinburg, Russia): Pressure and correlations in systems of anisotropic dipolar particles

Dimitriy Rozhkov (Ekaterinburg, Russia): The effect of a wedge on the ionic distribution of an electrolyte solution

Marcin Rybicki (Lodz, Poland): Solvation of biologically important ions in water-acetonitrile mixtures: MD simulation studies

Seiji Sawamura (Kusatsu, Japan): Compressibility phenomena of the partial molar volume of L-valine in water

Volodymyr Sergiievskyi (Glasgow, UK): The optimal closure for 3DRISM calculations

Jiří Škvor (Ústí nad Labem, Czech Republic): Morphological analysis of self-assembled diblock copolymer structures in dissipative particle dynamics simulations

Jiří Škvor (Ústí nad Labem, Czech Republic): Simulations of hard/pseudo-hard body mixtures

Thomas Sonnleitner (Regensburg, Germany): Dynamics of ethylammonium nitrate and its mixtures with acetonitrile

Joanna Szala-Bilnik (Lodz, Poland): Hydration mechanisms and vibrational spectrum of ·OH radical in liquid and supercritical water

Elena Tsurko (Kharkiv, Ukraine): Thermodynamic functions of dissociation and solvation of aliphatic amino acids in H2O-MeOH, H2O-EtOH, H2O-PrOH-2

Ivan Vyalov (Leipzig, Germany): Extracting bridge functions from molecular simulations

Ryoichi Wada (Kusatsu, Japan): Solvent and pressure effects on conformational equilibria of 1,2-dimethoxyethane and dimethoxymethane: A Raman spectroscopic study

Norio Yoshida (Fukuoka, Japan): Developments of molecular Ornstein-Zernike self-consistent field theory and its applications

Miklós Zrínyi (Budapest, Hungary): Heat conduction in microgels

István Borzsák (Miskolc, Hungary): Strain rate dependent shear viscosity of liquid methane