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	Institute of Chemical Process Fundamentals ASCR, v.v.i. Prague

Head: K. Aim

Deputy: M. Lisal

Research staff: M. Bendova, J. Linek, L. Moravkova, J. Pavlicek, Z. Sedlakova, L. Vlcek, Z. Wagner, I. Wichterle

Part time: M. Francova, A. Malijevsky, M. Maly, I. Nezbeda, P. Petrus, Z. Posel, M. Predota

Technical staff: S. Bernatova

PhD students: J. Jirsak

• Experimental determination and modelling of phase equilibria in fluid systems, including systems containing ionic liquids and systems with chemical reaction
• Experimental determination of properties of polymer solutions
• State and phase behaviour of fluids at superambient conditions (up to very high pressures)
• Molecular simulations and perturbation theories for model fluids and fluid mixtures
• Molecular simulations of chemically reacting systems in nanoporous materials
• Mesoscale simulations of polymeric/nanoparticle systems
• Development of molecular theory of polar and associating compounds (and their mixtures)
• Development of equations of state based on molecular theory
• Development and application of density functional theory for inhomogeneous fluids
• Hydrophobic interactions
• Percolation and nucleation
• Application of statistical-mechanical models to real fluids
• Thermodynamic modelling and processing of thermodynamic data

• Computerized bibliography of vapour-liquid equilibrium data

Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment

(K. Aim, joint project with UJEP, supported by ASCR, grant No. IAA400720710)

Two new variants of the many-fluid density functional theory have been developed and their ability to describe orientational ordering in mixtures of model fluids of anisotropic hard bodies has been assessed in detail. Molecular simulation studies were performed on the model fluid of hard spheres with a modified dipole and on Lennard-Jones mixtures to explain the effect of cross interactions on mixing properties. Research continued on applications of the perturbation theory using a reference system based on the short-range part of intermolecular interactions (which was shown to capture the main characteristic features of real fluids) to describe the thermodynamic behaviour of systems containing carbon dioxide + alkanols, for which experimental phase equilibrium data have been recently measured in our laboratory. [Refs. 2, 6, 12, 29, 30, 37, 38, 45]

Supercritical phase equilibria and p-V-T behaviour

(M. Bendova, supported by GACR, grant No. GP104/06/P066)

A new apparatus for measurements of high-presssure phase equilibria by synthetic method was assembled, based on Thar Technologies Super Phase Monitor. The accuracy of the apparatus was first checked by measuring the solubilities of supercritical CO2 and ethanol. Subsequently, solubilities of the supercritical CO2 in the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate were measured. Experimental liquid-liquid equilibrium data acquired for binary systems of 1-ethyl-3-methylimidazolium ethylsulfate + heptane, or + methylcyclohexane, or + toluene and of 1-butyl-3-methylimidazolium hexafluorophosphate + water were thermodynamically described by a modified Flory-Huggins equation and molecular-thermodynamic lattice model proposed by Qin and Prausnitz. Liquid phase behaviour was studied in the quaternary system 1-butyl-3-methylimidazolium hexafluorophosphate + water + 1-chlorobutane + 1-methylimidazole. [Refs. 1, 32, 33]

P-V-T behaviour of liquid mixtures modelling engine fuels – experimental determination, correlation and prediction

(J. Linek, supported by GACR, grant No. GA104/06/0656)

Excess volumes at atmospheric pressure were determined in systems octane + benzene, or + toluene, or + 1,3-xylene, or + 1,3,5-trimethylbenzene at temperatures between 298.15 K and 328.15 K. Density, excess volume, and isothermal compressibility of octane + benzene system were measured and calculated along four isotherms between 298.15 K and 328.15 K at pressures up to 40 MPa. Novel fitting procedure developed by us for calculating the density and isothermal compressibility from Tait equation was applied. Densities and sound velocities were measured for binary systems composed of isooctane, toluene, and MTBE at four temperatures within 298.15 K and 328.15 K and atmospheric pressure. Statistic and gnostic methods were applied to fit the incomplete data of excess volumes. [Refs. 9, 10, 20, 39-41, 46]

Molecular simulations at extreme experimental conditions: Application of advanced methods to geochemistry

(M. Lisal, supported by ASCR, project No. 1ET400720507)

New methods and algorithms for computer modelling and molecular simulations in geochemistry (particularly for geological fluid systems at extreme state conditions) have been developed. The main pursued lines of research were (i) state and phase behaviour of geological fluids at high temperatures and high pressures and (ii) physico-chemical properties of geological fluid systems in porous media. To this end, molecular simulation methodologies and density functional theory for non-reacting and high-density chemically-reacting fluid systems both in the bulk and in confinement have been developed and tested. [Refs. 4, 23, 34, 42-44]

Design of “tailor made” multifunctional organic materials by molecular modelling of structure - property relationship, experimentation and processing (MULTIPRO)

(M. Lísal, supported by FP6 RTD EU, project No. NMP3-CT-2006-033304)

The aim of MULTIPRO is to develop new multifunctional materials for opto-electronic devices based on solid state lighting sources, addressed to several applications (automotive head-up displays and lighting, public information displays and general lighting) and, at the same time, a new integrated reactive packaging technology suitable for the material developed and cost effective for the applications. MULTIPRO develops polymeric resins in which nanoparticles of different nature are built in or embedded in order to reach multifunctional material with new and improved properties. The specific material properties are controlled and tailored by changing nature, size, composition, and concentration of the nanoparticles according to industrial and technological request. MULTIPRO responds to the concept of the “tailor made”, which means that the above described functionalities respond to specific needs of a given application. Molecular modelling is the enabling technology to tailor the material in terms of components necessary for the properties desired. MULTIPRO also developes modelling procedures and dedicated software to simulate each step of materials development from the pure components structure to reactive models, up to the final materials, from which properties can be argued. [Refs. 7, 8, 35, 42, 52]

Computer modelling of structural, dynamical and transport properties of fluids in nanospace

(M. Lisal, joint project with University of South Bohemia in Ceske Budejovice, supported by GACR, grant No. GA203/08/0094)

The aim of the new project is to study the behavior of fluids in the nanospace, solid-liquid interface (metal oxide-aqueous solution) and nanoporous carbons (activated carbons and carbon nanotubes) by equilibrium and nonequilibrium molecular simulations to provide structural, dynamical and transport properties of fluids in nanoconfinement. At solid-liquid interfaces, the simulation results for dynamics of water molecules are linked with quasielastic neutron scattering; the space-dependent shear viscosity and the dielectric properties are linked with electrophoretic data. We are also developing a method for the determination of local, space-dependent permittivity in inhomogeneous systems. In the case of nanoporous carbons, we adopt the methods for calculating local, space-dependent diffusivity and shear viscosity of pure fluids to slit and cylindrical nanopores, develop a method for the determination of space-dependent shear viscosity of fluid mixtures from computer simulations, and simulate the structural, dynamical and transport properties of industrially important fluid mixtures in carbon nanopores. [Refs. 4, 5, 19, 23, 24, 42-44, 53, 54]

Application of advanced simulation methods for studying the structure, physico-chemical properties, and preparation of composites and nanomaterials

(I. Nezbeda, joint project with UJEP, supported by ASCR, project No. 1ET400720409)

A complex study was devoted to the treatment of long-range interactions in molecular simulations resulting in a set of recommendations [Ref. 2]. Another methodological study dealt with occurrence of an infinite cluster in finite size systems [Refs. 15, 59]. It was shown that the so called ‘wrapping’ cluster satisfies all physical constrains including universality. The effect of cross interactions on properties of mixtures was investigated by molecular simulations using model Lennard-Jones mixtures [Refs. 12, 55]. It was shown that deviations from the commonly used Lorentz-Berthelot rules may result even in qualitative changes in the behavior of mixtures. Within attempts to develop a molecular theory of fluids, extensive simulation data were generated for a specific dipolar system for their use in a consequent research. [Further refs. 3, 18, 21, 36]

Simple and complex models of aqueous solutions: The effect of nonadditive interactions

(I. Nezbeda, supported by ASCR, grant No. IAA4007720802)

Since the general goal of the new project is to develop a molecular theory of aqueous systems based on primitive models, systems of pseudo-hard bodies were studied both by simulations and theory. An analytic theory for their mixtures, based on the knowledge of a few virial coefficients, has been developed. [Refs. 13, 47-50, 56]

Thermodynamic properties of gas-liquid systems

(I. Wichterle, supported by by GACR, grant No. GA104/07/0444)

Vapour–liquid equilibria in binary and ternary systems of species with selected functional groups (tert-butyl, isopropyl, carbonyl, ether, and hydroxyl) have been measured [11, 17]. Liquid–liquid equilibrium data were determined in systems ionic liquid + water/alcohol/hydrocarbon [Refs. 1, 14, 32, 57, 58]. Phase equilibrium in system with trans-esterification reaction has been investigated [Ref. 29]. Algorithm was developed for reliable evaluation of temperature-independent parameters from vapour–liquid equilibria covering a temperature range [Refs. 22, 51]. The second volume of bibliographic database of VLE data has been published within the Landolt–Boernstein Encyclopaedia series [Ref. 26], concluding so the 35 years lasting project.

Novel technology of preparation of molecularly imprinted polymeric materials

(I. Wichterle, supported by Ministry of Science, Education and Sports of Croatia, project No. MZOS-RH 061-0-3029)

Copolymers and terpolymers synthesized by polymerization of long chain methacrylates with styrene and (meth)acrylic acid with styrene or 1-vinyl-2-pyrrolidone are efficient flow improvers for oil transport. Liquid–vapour equilibria were determined by micro-ebulliometry for solutions of these polymers in toluene, hexane and chloroform at different temperatures and pressures. [Ref. 60]

EFCE WP "Fluid Separations"

(M. Bendova, supported by MEYS, INGO project No. LA 320)

Activities connected with membership of M. Bendova in EFCE Working Party on "Fluid separations". Annual meeting of the WP was organized in Prague on 22-23 May, 2008.

Click here for explanation of abbreviations used on this page.

• Technical University Vienna, Austria: Colloids and theory of fluids
• University of Ontario Institute of Technology, Oshawa, ON, Canada: Macroscopic and molecular-based studies in the statistical mechanics of fluids
• INA, Research and Development, Zagreb, Croatia: Properties of polymer solutions
• ITODYS, University of Paris VII, Paris, France: Vapour-liquid equilibrium bibliographic database
• Universite de Paris-Sud, Orsay, France: Properties prediction of polymer systems using mesoscopic simulations based on dissipative particle dynamics method
• Université François Rabelais, Tours, France: Liquid-liquid phase equilibria in systems of ionic liquids
• University of Leipzig, Leipzig, Germany: Fluids at extreme conditions
• DICAMP, University of Trieste, Trieste, Italy: Phase equilibria for supercritical fluid technology
• Universidad Rovira i Virgili, Tarragona, Spain: Molecular-based studies of chemically reacting systems in nanoporous materials
• Institute of Condensed Matter, Ukrainian Acad. Sci., Lviv, Ukraine: Modelling of molecular fluids at extreme conditions: Theory and applications
• Queen’s University Ionic Liquids Laboratory (QUILL), Belfast, UK: Liquid-liquid phase equilibria in systems of ionic liquids
• U. S. Army Research Laboratory, Weapons and Materials Research Directorate, MD, USA: Mesoscale and molecular simulations of complex systems
• Oak Ridge National Laboratory, Oak Ridge, USA; Vanderbilt University, Nashville, TN, USA: Simulation of complex fluid systems

• J. Jirsak: University of Ontario, Institute of Technology, Oshawa, ON, Canada (5 months)
• M. Lisal: University of Ontario, Institute of Technology, Oshawa, ON, Canada (1 month)
• A. Malijevsky: Imperial College, London, UK (12 months)
• L. Vlcek: Vanderbilt University, Nashville, TN, USA (12 months)

• B. Rousseau, Universite de Paris Sud, Orsay, France
• K.M. Patterson, Pennsylvania State University, University Park, PA, USA
• A. Trokhymchuk, Institute of Condensed Matter Physics, Lviv, Ukraine
• R. Melnyk, Institute of Condensed Matter Physics, Lviv, Ukraine

• M. Lisal: UJEP, courses: "Parallel programming", "Numerical mathematics I", "Numerical mathematics II"
• I. Nezbeda: UJEP, courses "Molecular simulations I", "Molecular theory of matter", "Kinetic theory" and “Principles of Scientific Communication”
• I. Nezbeda, K. Aim: ICT, postgraduate course "Applied statistical thermodynamics of fluid systems"
• M. Kotrla, M. Predota: CU, course "Advanced computer simulations in many particle systems"
• M. Predota: University of South Bohemia, C. Budejovice, courses "Lectures from physics oriented to particle and nuclear physics" and "Selected lectures from physics"

Original papers

1. Bendova M., Wagner Z., Moucka M.: Liquid-Liquid Equilibrium in Binary System 1-Butyl-3-Methylimidazolium Hexafluorophosphate + Water. Experiment and Data Correlation. Int. J. Thermodyn. 11(3), 109-114 (2008).

2. Jirsak J., Nezbeda I.: Fluid of Hard Spheres with a Modified Dipole: Simulation and Theory. Collect. Czech. Chem. Commun. 73(4), 541-557 (2008).

3. Kolafa J., Moucka F., Nezbeda I.: Handling Electrostatic Interactions in Molecular Simulations: A Systematic Study. Collect. Czech. Chem. Commun. 73(4), 481-506 (2008).

4. Lisal M., Cosoli P., Smith W., Jain S.K., Gubbins K.E.: Molecular-level Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons. Fluid Phase Equilib. 272(1-2), 18-31 (2008).

5. Machesky M.L., Predota M., Wesolowski D.J., Vlcek L., Cummings P.T., Rosenqvist J., Ridley M.K., Kubicki J.D., Bandura A.V., Kumar N., Sofo J.O.: Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework. Langmuir 24(21), 12331-12339 (2008).

6. Malijevsky A., Jackson G., Varga S.: Many-fluid Onsager density functional theories for orientational ordering in mixtures of anisotropic hard-body fluids. J. Chem. Phys. 129, 144504-1 - 144504-15 (2008).

7. Maly M., Posocco P., Fermeglia M., Pricl S.: Scripting Approach in Hybrid Organic–Inorganic Condensation Simulation: The GPTMS Proof-of-Concept. Mol. Simul. 34(10-15), 1215-1236 (2008).

8. Maly M., Posocco P., Pricl S., Fermeglia M.: Self-Assembly of Nanoparticle Mixtures in Diblock Copolymers: Multiscale Molecular Modeling. Ind. Eng. Chem. Res. 47(15), 5023-5038 (2008).

9. Moravkova L., Linek J.: Excess Molar Volumes of (Octane + Benzene, or + Toluene, or + 1,3-Xylene, or 1,3,5-Trimethylbenzene) at Temperatures between (298.15 K and 328.15) K. J. Chem. Thermodyn. 40(4), 671-676 (2008).

10. Moravkova L., Wagner Z., Linek J.: (p, Vm, T) Measurements of (Octane + Benzene) at Temperatures from (298.15 K to 328.15) K and at Pressures up to 40 MPa. J. Chem. Thermodyn. 40(4), 607-617 (2008).

11. Psutka S., Wichterle I.: Isothermal Vapour-Liquid Equilibria in the Binary and Ternary Systems Composed of 2-Propanol, 3-Methyl-2-butanone and 2,2,4-Trimethylpentane. Fluid Phase Equilib. 264(1-2), 55-61 (2008).

12. Rouha M., Moucka F., Nezbeda I.: The Effect of Cross Interactions on Mixing Properties: Non-Lorentz–Berthelot Lennard-Jones Mixtures. Collect. Czech. Chem. Commun. 73(4), 533-540 (2008).

13. Rouha M., Nezbeda I.: Thermodynamics of pseudo-hard body mixtures. Mol. Phys. 106, 2481-2485 (2008).

14. Sedlakova Z., Sauton H., Hynek V., Malijevska I.: Solid-Liquid Equilibrium in the Systems with an Ionic Liquid. Collect. Czech. Chem. Commun. 73(5), 657-664 (2008).

15. Skvor J., Nezbeda I.: On Universality of the Wrapping Percolation Transition. Collect. Czech. Chem. Commun. 73(3), 401-412 (2008).

16. Zdimal V., Brabec M., Wagner Z.: Comparison of Two Approaches to Modeling Atmospheric Aerosol Particle Size Distributions. Aerosol Air Quality Res. 8(4), 392-410 (2008).

17. Bernatova S., Pavlicek J., Wichterle I.: Isothermal Vapour-Liquid Equilibria in the Binary and Ternary Systems Composed of tert-Butyl Methyl Ether, 3,3-Dimethyl-2-butanone and 2,2-Dimethyl-1-propanol. Fluid Phase Equilib., submitted.

18. Maksimov M., Vlcek L., Prokop A.: Development of Compartmental Tumor Uptatake and Organ Washout Model for Drug and Imaging Purposes: Retrospective Study. Mol. Pharmacol., submitted.

19. Mamontov E., Wesolowski D.J., Vlcek L.: Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy. J. Phys. Chem. C, submitted.

20. Moravkova L., Wagner Z., Linek J.: Volumetric Behaviour of Binary Liquid Systems Composed of Toluene, Isooctane and Methyl tert-Butyl Ether at Temperatures from 298.15 K to 328.15 K. J. Chem. Thermodyn., in press.

21. Payne C.M., Zhao X., Vlcek L., Cummings P.T.: Electrophoresis of Single-stranded DNA through Nanoelectrode Gaps from Molecular Dynamics: Impact of Gap Width. Phys. Rev. E., submitted.

22. Wagner Z.: Robust Method of Determination of Interaction Parameters of Equation of State from High Pressure Vapour-Liquid Equilibrium Data. Fluid Phase Equilib., submitted.

Review papers

23. Turner C.H., Brennan J.K., Lisal M., Smith W.R., Johnson J.K., Gubbins K.E.: Simulation of Chemical Reaction Equilibria by the Reaction Ensemble Monte Carlo Method: A Review. Mol. Simul. 34(2), 119-146 (2008).

24. Vlcek L., Cummings P.T.: Adsorption of Water on TiO2 and SnO2 Surfaces: Molecular Dynamics Study. Collect. Czech. Chem. Commun. 73(4), 575-589 (2008).

Books and monographs

25. Linek J.: Annual Report 2007. 75pp., ICPF, Praha 2008.

26. Wichterle I., Linek J., Wagner Z., Fontaine J.-C., Sosnkowska-Kehiaian K., Kehiaian H.V.: Landolt-Boernstein IV/13A. Vapor-Liquid Equilibrium in Mixtures and Solutions. Part 2. 575 pp., 882 Figs., Springer, Berlin 2008. ISBN 978-3-540-70744-8.

International conferences

27. Ahlstroem P., Aim K., Dohrn R., Elliott R., Fele-Zilnik L., Jackson G., Jaubert J.-N., Macedo M.E.R., Pokki J.-P., Reczey K., Victorov A., Economou I.G.: A Survey of Thermodynamics and Transport Properties in Chemical Engineering Education in Europe and the USA. AIChE Annual Meeting 2008, Conference Proceedings, p. 148 (8 pp. full text on CD-ROM), Philadelphia, Pennsylvania, USA, 16-21 November 2008.

28. Aim K.: Central European Perspective: The Czech Scientific Model. AAAS Annual Meeting, Boston, USA, 15-18 February 2008.

29. Aim K., Nezbeda I.: Advances in the Description of Thermodynamic Properties of Alkanolic Systems. 18th International Congress of Chemical and Process Engineering CHISA 2008, Summaries 2, pp. 399-400 (2 pp. full text on CD-ROM), Praha, Czech Republic, 24-28 August 2008.

30. Aim K., Nezbeda I.: Thermodynamics and Phase Equilibria in Carbon Dioxide + Alkanol Systems from Statistical-Thermodynamics Theory. 23rd European Symposium on Applied Thermodynamics, Proceedings, p. 142, Cannes, France, 29 May - 01 June 2008.

31. Aim K., Wichterle I.: Reduction of Vapor-Liquid Equilibrium Data for System with Transesterification Reaction. 18th International Congress of Chemical and Process Engineering CHISA 2008, Summaries 2, p. 411, Praha, Czech Republic, 24-28 August 2008.

32. Bendova M., Kluson P., Sedlakova Z., Wagner Z., Cerna I., Vasinova J.: Liquid-Liquid Equilibrium in Quaternary System [bmim][PF6] + Water + 1-Methylimidazole + 1-Chlorobutane. 13th International Symposium on Solubility Phenomena and Related Equilibrium Processes, Abstracts, Trinity College Dublin, Ireland, 28-31 July 2008.

33. Bendova M., Sedlakova Z., Wagner Z.: Solubility of 1-Ethyl-3-methylimidazolium Ethylsulfate in Supercritical CO2. 18th International Congress of Chemical and Process Engineering CHISA 2008, Summaries 2, p. 584, Praha, Czech Republic, 24-28 August 2008.

34. Brennan J.K., Lisal M., Bonet Avalos J.: Mesoscale Modeling of Energy Release Processes: Dissipative Particle Dynamics Simulations of Shear Initiated Behavior. AIChE Annual Meeting 2008, Conference Proceedings (4 pp. full text on CD-ROM), p. 716a, Philadelphia, PA, USA, 16-21 November 2008.

35. Fermeglia M., Pricl S., Posocco P., Maly M., Lisal M.: Computer Simulation of Hybrid Organic-Inorganic Nanocomposites. AIChE Annual Meeting 2008, Conference Proceedings (4 pp. full text on CD-ROM), p. 734c, Philadelphia, PA, USA, 16-21 November 2008.

36. Francova M., Malijevsky A., Kolafa J., Labik S.: An Accurate Analytical Representation of the Bridge Function of Hard Spheres. 7th Liquid Matter Conference, Poster Presentations, p. PA:17, Lund, Sweden, 27 June - 01 July 2008.

37. Jirsak J., Nezbeda I.: Towards a Molecular Theory of Water. 7th Liquid Matter Conference, Poster Presentations, p. PB:21, Lund, Sweden, 27 June - 01 July 2008.

38. Jirsak J., Nezbeda I.: Towards a Molecular Theory of Water. 23rd European Symposium on Applied Thermodynamics, Proceedings, pp. 197-198 (4 pp. full text on CD-ROM), Cannes, France, 29 May - 01 June 2008.

39. Linek J., Moravkova L., Wagner Z.: (p, Vm, T) Measurements of (Octane + Benzene) at Temperatures from 298.15 K to 328.15 K and at Pressures up to 40 MPa. 23rd European Symposium on Applied Thermodynamics, Proceedings, p. 101 (4 pp. full text on CD-ROM), Cannes, France, 29 May - 01 June 2008.

40. Linek J., Moravkova L., Wagner Z.: (p, Vm, T) Measurements of (Octane + Benzene) at Temperatures from 298.15 K to 328.15 K and at Pressures up to 40 MPa. 35th International Conference of Slovak Society of Chemical Engineering, Proceedings, p. 157 (4 pp. full text on CD-ROM), Tatranské Matliare, Slovakia, 26-30 May 2008.

41. Linek J., Moravkova L., Wagner Z.: (P, V, T) Measurements of (Octane + Benzene) at Temperatures from 298.15 K to 328.15 K and at Pressures up to 40 MPa. 20th International Conference on Chemical Thermodynamics, Book of Abstracts, p. 295, Warsaw, Poland, 03-08 August 2008.

42. Lisal M., Brennan J.K.: Self-Assembly of Diblock Copolymers in Nanopatterned Confinement: Insight from Dissipative Particle Dynamics Simulations. AIChE Annual Meeting 2008, Conference Proceedings (4 pp. full text on CD-ROM), 470f, Philadelphia, PA, USA, 16-21 November 2008.

43. Lisal M., Cosoli P., Smith W.R., Jain S.K., Gubbins K.E., Aim K.: Molecular Simulations of Chemical Reaction Equilibrium for Nitric Oxide Dimerization Reaction in Disordered Nanoporous Carbons. 20th International Conference on Chemical Thermodynamics, Book of Abstracts, p. 267, Warsaw, Poland, 03-08 August 2008.

44. Malijevsky A., Jackson G.: A Density Functional Study of Interfacial Properties of Spherical Fluid Interfaces. 7th Liquid Matter Conference, Poster Presentations, p. PG:60, Lund, Sweden, 27 June - 01 July 2008.

45. Malijevsky A., Jackson G., Varga S.: Extension of Osanger Type Desity Functional Theories for Hard Body Fluid Mixtures. 7th Liquid Matter Conference, Poster Presentations, p. PC:21, Lund, Sweden, 27 June - 01 July 2008.

46. Moravkova L., Wagner Z., Linek J.: (p, Vm, T) Measurements of (Octane + Benzene) at Temperatures from 298.15 K to 328.15 K and at Pressures Up to 40 MPa. 18th International Congress of Chemical and Process Engineering CHISA 2008, Summaries 2, p. 589 (23 pp. full text on CD-ROM), Praha, Czech Republic, 24-28 August 2008.

47. Nezbeda I.: Aqueous Solutions of Alcohols: What Have We Learnt from Molecular Simulations? 23rd European Symposium on Applied Thermodynamics, Proceedings, pp. 61-62, Cannes, France, 29 May - 01 June 2008.

48. Nezbeda I.: Aqueous Solutions of Alcohols: What Have We Learnt from Molecular Simulations? 7th Liquid Matter Conference, Poster Presentations, p. PB:17, Lund, Sweden, 27 June - 01 July 2008.

49. Nezbeda I.: Aqueous Solutions of Alcohols: What Have We Learnt from Molecular Simulations? ACS Northwest and Rocky Mountain Regional Meeting 208, Park City, Utah, USA, 15-18 June 2008.

50. Nezbeda I.: Solutions of Alcohols: What Have We Learnt from Molecular Simulations? 18th European Conference on Thermophysical Properties, Pae, France, 31 August - 04 September 2008.

51. Pavlicek J., Wichterle I.: The Correlation of Vapour-Liquid Equilibrium Data: Reliable Evaluation of Temperature Independent Parameters. 23rd European Symposium on Applied Thermodynamics, Proceedings, p. 187, Cannes, France, 29 May - 01 June 2008.

52. Pricl S., Posocco P., Maly M., Lisal M., Fermeglia M.: Beyond Patterns to Mechanisms. Multiscale Molecular Simulations of Nanoparticles/Block Copolymers Self-Assembled Bulk Nanocomposites. AIChE Annual Meeting 2008, Conference Proceedings (4 pp. full text on CD-ROM), p. 404a, Philadelphia, PA, USA, 16-21 November 2008.

53. Predota M., Machesky M.L., Wesolowski D.J., Cummings P.T.: Improved Modeling of the Electric Double Layer at the Rutile (110) Surface using High Temperature Data. 20th International Conference on Chemical Thermodynamics, Book of Abstracts, p. 264, Warsaw, Poland, 03-08 August 2008.

54. Predota M., Vlcek L., Wesolowski D.J., Cummings P.T.: Properties of the Solid-Liquid Interface: Beyond the Condensed Layer. 20th International Conference on Chemical Thermodynamics, Book of Abstracts, p. 84, Warsaw, Poland, 03-08 August 2008.

55. Rouha M., Nezbeda I.: The Effect of Cross Interactions on Mixing Properties: non-Lorentz-Berthelot Lennard-Jones Mixtures. 7th Liquid Matter Conference, Poster Presentations, p. PB:25, Lund, Sweden, 27 June - 01 July 2008.

56. Rouha M., Nezbeda I.: Water-Alcohol Mixtures: What Have We Learnt from Molecular Simulation? 7th Liquid Matter Conference, Poster Presentations, p. PB:38, Lund, Sweden, 27 June - 01 July 2008.

57. Sedlakova Z., Sauton H., Malijevska I.: Influence of Addition of Ionic Liquid 1-Butyl-3-Methylimidazolium Chloride on Formation of a Solid Compound. 18th International Congress of Chemical and Process Engineering CHISA 2008, Summaries 2, p. 585 (8 pp. full text on CD-ROM), Praha, Czech Republic, 24-28 August 2008.

58. Sedlakova Z., Sauton H., Malijevska I., Hynek V.: Measurements and Prediction Range of Solid Compounds in Systems with Ionic Liquid. 13th International Symposium on Solubility Phenomena and Related Equilibrium Processes, Book of Abstract, Dublin, Ireland, 27-31 July 2008.

59. Skvor J., Nezbeda I.: Percolation Transition in Fluids: Universality of the Wrapping Probability Functions. 7th Liquid Matter Conference, Poster Presentations, p. PI:13, Lund, Sweden, 27 June - 01 July 2008.

60. Wichterle I., Bogdanic G., Erceg-Kuzmic A.: Determination and Evaluation of Phase Equilibrium Data in Polymer + Solvent Systems. 23rd European Symposium on Applied Thermodynamics, Proceedings, pp. 147-148, Cannes, France, 29 May - 01 June 2008.

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