|Institute of Chemical Process Fundamentals ASCR, v.v.i.
(For current information click here)
Head: K. Aim
Deputy: M. Lisal
Research staff: M. Bendova, J. Jirsak, J. Linek, L. Moravkova, J. Pavlicek, Z. Sedlakova, L. Vlcek, Z. Wagner, I. Wichterle
Part time: A. Malijevsky, M. Maly, I. Nezbeda, P. Petrus, Z. Posel, M. Predota
Technical staff: S. Bernatova
PhD students: K. Machanova
Fields of research
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 and CTU, supported by ASCR, grant No. IAA400720710)
Research was focused on interpretation of results obtained in the framework of perturbation methods. It was shown that the inclusion of a short-range part of the total attractive interaction into a reference system allows a natural extension of the traditional first-order perturbation theory of simple fluids to practically all thermodynamic states. Research continued on applications of the perturbation theory using a reference system based on the short-range part of intermolecular interactions to describe the thermodynamic behaviour of systems containing carbon dioxide + alkanols. The measurements of liquid-liquid equilibria in binary systems of 1-ethyl-3-methylimidazolium ethyl sulphate + n-heptane / + methylcyclohexane / + toluene were completed and the data obtained were successfully represented by polymer-solution models. [Refs. 2, 7, 12, 24, 25, 27, 42]
P-V-T behaviour of liquid mixtures constituting engine biofuels – experimental determination, correlation and prediction
(J. Linek, supported by GACR, grant No. GA104/09/0666)
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. 8, 32]. Volumetric properties of pyridine, 2-picoline, 3-picoline, and 4-picoline at temperatures from 298.15 K to 328.15 K and at pressures up to 40 MPa were determined experimentally [Ref. 18]. In addition to it, volumetric behaviour of ternary liquid system composed of toluene, isooctane, and methyl tert-butyl ether at temperatures from 298.15 K to 328.15 K was measured and correlated to determine the necessary number of ternary constants to fit the experimental data within the experimental error [Refs. 30, 31].
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. 5, 11, 37, 42]
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 develops 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. 4, 11]
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 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. 6, 35, 36, 38]
Simple and complex models of aqueous solutions: The effect of nonadditive interactions
(I. Nezbeda, supported by ASCR, grant No. IAA4007720802)
A brand new Monte Carlo simulation method, MPM-MC (multi-particle move MC) developed in 2008, has been implemented for two different Hamiltonians and then applied to the water-methanol mixture with polarizable interactions. To our best knowledge, this was the first simulation result which yielded the minimum in the partial molar volume of methanol. Since water is in the focus of the entire project, two studies [Refs. 12, 13] dealt with non-additive interactions. [Refs. 9, 10, 12, 13, 33, 34, 41, 43]
High-pressure phase equilibrium and p-V-T behaviour
(Z. Sedlakova, supported by GACR, grant No. GP203/09/P141)
A new apparatus for measurements of high-pressure 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 in ethanol or butanol. Subsequently, solubilities of supercritical CO2 in ionic liquid 1-ethyl-3-methylimida-zolium bis[(trifluoromethyl)sulfonyl]imide were measured. Due to the easy recyclability of ionic liquids, binary systems of amines and ionic liquids are investigated for potential carbon dioxide capture use; related solid-liquid equilibria in system diethylamine + [emim][NTf2] have been studied. Experimental SLE data were correlated by using the Redlich-Kister equation and compared with calculated ideal solubilities. [Refs. 39, 40]
Thermodynamic properties of gas-liquid systems
(I. Wichterle, supported by by GACR, grant No. GA104/07/0444)
Vapour–liquid equilibria in 9 binary and 3 ternary systems of species with selected functional groups (tert-butyl, isopropyl, carbonyl, ether, and hydroxyl) have been measured. Liquid–liquid equilibrium data were determined in systems ionic liquid + water/alcohol/hydrocarbon. New microebulliometer for total pressure measurement was developed and tested. An algorithm for reliable evaluation of temperature-independent parameters from vapour–liquid equilibria at high pressures was developed. [Refs. 3, 15, 19, 21, 25, 39, 40]
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 for solutions of these polymers in toluene were determined by micro-ebulliometry at different temperatures and pressures. A new computer programme for the modelling of physico–chemical properties of oil was developed. Data on miscibility and phase behavior of binary polymer blends were compiled and published in a book. [Refs. 23, 28, 29]
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". Dr. Bendova took part in the annual WP meeting at the ENSIACET in Toulouse, France, on May 27 – 30, 2009. [Ref. 1]
Click here for explanation of abbreviations used on this page.
1. Bendova M.: Konference Distillation and Absorption 2010. (Czech) Conference Distillation and Absorption 2010. Chem. Listy 103(10), 862 (2009).
2. Bendova M., Wagner Z.: Thermodynamic Description of Liquid-Liquid Equilibria in Systems 1-Ethyl-3-methylimidazolium Ethyl sulfate + C7-Hydrocarbons by Polymer-Solution Models. Fluid Phase Equilib. 284(2), 80-85 (2009).
3. 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. 278(1-2), 129-134 (2009).
4. Brennan J.K., Lisal M.: CECAM Workshop: Dissipative Particle Dynamics: Addressing Deficiencies and Establishing New Frontiers. Mol. Simul. 35(9), 766-769 (2009).
5. Lisal M., Brennan J.K., Smith W.R.: Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. II. Supramolecular Diblock Copolymers. J. Chem. Phys. 130(10), 104902-1 – 104902-15 (2009).
6. Malijevsky A., Lisal M.: Density Functional Study of Chemical Reaction Equilibrium for Dimerization Reactions in Slit and Cylindrical Nanopores. J. Chem. Phys. 130(16), 164713-1-24 (2009).
7. Melnyk R., Nezbeda I., Henderson D., Trokhymchuk A.: On the Role of the Reference System in Perturbation Theory: An Augmented van der Waals Theory of Simple Fluids. Fluid Phase Equilib. 279(1), 1-10 (2009).
8. 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. 41(5), 591-597 (2009).
9. Moucka F., Nezbeda I.: Multi-particle Sampling in Monte-Carlo Simulations on Fluids: Efficiency and Extended Implementations. Mol. Simul. 35(8), 660–672 (2009).
10. Moucka F., Nezbeda I.: Partial Molar Volume of Methanol in Water: Effect of Polarizability. Collect. Czech. Chem. Commun. 74(4), 559-563 (2009).
11. Posel Z., Lisal M., Brennan J.K.: Interplay Between Microscopic and Macroscopic Phase Separations in Ternary Polymer Melts: Insight from Mesoscale Modelling. Fluid Phase Equilib. 283(1-2), 38-48 (2009).
12. Rouha M., Nezbeda I.: Fluids of Pseudo-Hard Bodies: From Simulations to Equations of State. Fluid Phase Equilib. 278(1-2), 15-19 (2009).
13. Rouha M., Nezbeda I.: Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study. Fluid Phase Equilib. 277(1), 42-48 (2009).
14. Skvor J., Nezbeda I.: Percolation Threshold Parameters of Fluids. Phys. Rev. E. 79(4), 041141-7 (2009).
15. Bernatova S., Pavlicek J., Wichterle I.: Isothermal Vapor-Liquid Equilibria in the Two Binary and the Ternary Systems Composed of tert-Amyl Methyl Ether, tert-Butanol and Isooctane. J. Chem. Eng. Data, in press.
16. 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.
17. Mamontov E., Wesolowski D.J., Vlcek L.: Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy. J. Phys. Chem. C, submitted.
18. Moravkova L., Wagner Z., Linek J.: Volumetric Properties of Pyridine, 2-Picoline, 3-Picoline, and 4-Picoline at Temperatures from (298.15 to 328.15) K and at Pressures up to 40 MPa. J. Chem. Thermodyn. 42(1), 63-69 (2010).
19. Pavlicek J., Bogdanić G., Wichterle I.: Circulation Micro-Ebulliometer for Determination of Vapor–Liquid Equilibria. Fluid Phase Equilib., submitted.
20. 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.
21. Wagner Z.: Robust Method of Determination of Interaction Parameters of Equation of State from High Pressure Vapour-Liquid Equilibrium Data. Fluid Phase Equilib., submitted.
Books and monographs
22. Linek J.: Annual Report 2008. 79 pp., Ustav chemickych procesu AV CR, v. v. i., Praha 2009.
23. Bogdanić G., Wichterle I., Erceg Kuzmić A.: Collection of Miscibility Data and Phase Behavior of Binary Polymer Blends Based on Styrene, 2,6-Dimethyl-1,4-Phenylene Oxide and of Their Derivatives. 124 pp., Research Signpost, Trivandrum, in press.
24. Aim K., Wichterle I.: Trans-esterification reaction coupled with vapour-liquid equilibrium in a quaternary system. 8th World Congress of Chemical Engineering (WCCE8), Abstract Book, p. 1138, Montreal, Quebec, Canada, 23-27 August 2009.
25. Bendova M., Aim K., Kluson P., Sedlakova Z., Cerna I., Vasinova J.: Correlation of Liquid-Liquid Equilibria in Ternary Systems Containing Ionic Liquids. Thermodynamics 2009, Book of Abstracts, p. 41(21), London, Great Britain, 23-25 September 2009.
26. Bendova M., Kluson P., Sedlakova Z., Cerna I., Vasinova J.: Liquid-Liquid Equilibrium in Ternary Systems 1-Chlorobutane + 1-Methylimidazole + Water / [bmim][PF6]. 9. Encontro Nacional de Quimica Fisica / 1st Iberian Meeting on Ionic Liquids, Book of Abstracts, p. 61, Aveiro, Portugal, 15-16 June 2009.
27. Bendova M., Wagner Z., Aim K.: Liquid-Liquid Equilibria in Systems 1-Ethyl-3-methyl-imidazolium Ethyl sulfate + C7-Hydrocarbons. 24th European Symposium on Applied Thermodynamics ESAT 2009, Book of Abstracts, pp. 325-326 (2 pp. full text on CD-ROM), Santiago de Compostela, Spain, 27 June - 01 July 2009.
28. Bogdanić G., Erceg Kuzmić A., Wichterle I.: Determination and Prediction of VLE Data in Polymer-Solvent Systems. Part 2. 24th European Symposium on Applied Thermodynamics ESAT 2009, Book of Abstracts, pp. 206-207 (2 pp. full text on CD-ROM), Santiago de Compostela, Spain, 27 June - 01 July 2009.
29. Bogdanić G., Wichterle I., Erceg Kuzmić A.: Modeliranje fizikalno-kemijskih svojstava nafte. (Cro). 34. Hrvatski salon inovacija s medunarodnim sudjelovanjem INOVA 2009, Katalog INOVA 2009, p. 79, Zagreb, Croatia, 11-15 November 2009.
30. Linek J., Moravkova L., Wagner Z.: Volumetric Behaviour of Binary and Ternary Liquid Systems Composed of Toluene, Isooctane and Methyl tert-Butyl Ether at Temperatures from 298.15 K to 328.15 K. 24th European Symposium on Applied Thermodynamics, Book of Abstracts p. 305 (8 pp. full text on CD-ROM), Santiago de Compostela, Spain, 27 June - 01 July 2009.
31. Linek J., Moravkova L., Wagner Z.: Volumetric Behaviour of Binary and Ternary Liquid Systems Composed of Toluene, Isooctane and Methyl tert-Butyl Ether at Temperatures from 298.15 K to 328.15 K. 56. Konference chemickeho a procesniho inzenyrstvi CHISA 2009, Sbornik, p. 247 (6 pp. full text on CD-ROM), Srni, Sumava, Czech Republic, 19-22 October 2009.
32. 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. 36th International Conference of Slovak Society of Chemical Engineering, Proceedings, p. 201 ( 8 pp. full text on CD-ROM), Tatranske Matliare, Slovakia, 25-29 May 2009.
33. Nezbeda I.: Problems of Molecular Theories of Fluid Mixtures: Intermolecular Potential Models and Combining Rules. 24th European Symposium on Applied Thermodynamics ESAT 2009, Book of Abstracts, p. 193, Santiago de Compostela, Spain, 27 June - 01 July 2009.
34. Nezbeda I.: Problems of Molecular Theories of Fluid Mixtures: Intermolecular Potential Models and Combining Rules. 56. Konference chemickeho a procesniho inzenyrstvi CHISA 2009, Sbornik, p. 123, Srni, Sumava, Czech Republic, 19-22 October 2009.
35. Petrus P., Lisal M.: Self-Assembly of Symmetrical Diblock Copolymers in Nanopatterned Confinement: Insight from Dissipative Particle Dynamics Simulations. 36th International Conference of Slovak Society of Chemical Engineering, Proceedings, p. 148, Tatranske Matliare, Slovakia, 25-29 May 2009.
36. Petrus P., Lisal M., Brennan J.K.: Self-Assembly of Symmetrical and Unsymmetrical Diblock Copolymers in Confinement: Insight from Dissipative Particle Dynamics Simulations. 24th European Symposium on Applied Thermodynamics ESAT 2009, Book of Abstracts, p. 35, Santiago de Compostela, Spain, 27 June - 01 July 2009.
37. Posel Z., Lisal M.: Interplay between Microscopic and Macroscopic Phase Separations In Ternary Polymer Melts: Insight from Mesoscale Modelling. 36th International Conference of Slovak Society of Chemical Engineering, Proceedings, p. 147, Tatranske Matliare, Slovakia, 25-29 May 2009.
38. Predota M., Wesolowski D.J., Cummings P.T.: Molecular Simulations of Electrokinetics Phenomena at Solid-Liquid Interface. 24th European Symposium on Applied Thermodynamics ESAT 2009, Book of Abstracts, pp. 16-17 (2 pp. full text on CD-ROM), Santiago de Compostela, Spain, 27 June - 01 July 2009.
39. Rotrekl J., Sedlakova Z., Bendova M., Vrbka P., Jacquemin J.: Solid - Liquid Equilibrium Measurements in Binary System N,N-diethylamine + [C2mim][Tf2N]. 24th European Symposium on Applied Thermodynamics, Book of Abstracts, pp. 333-334, Santiago de Compostela, Spain, 27 June - 01 July 2009.
40. Sedlakova Z., Bendova M., Wagner Z., Jacquemin J.: High-pressure Measurements in Binary Systems Containing Supercritical CO2. 36th International Conference of Slovak Society of Chemical Engineering, Proceedings, p. 198 (2 pp. full text on CD-ROM), Tatranske Matliare, Slovakia, 25-29 May 2009.
41. Smith W.R., Francova M., Jirsak J., Skvor J., Nezbeda I.: Molecular-level Simulation of Electrolyte Systems in the Cu-Cl Hydrogen Production Cycle. 8th World Congress of Chemical Engineering (WCCE8), Abstract Book, p. 430, Montreal, Quebec, Canada, 23-27 August 2009.
42. Smith W.R., Francova M., Kowalski M., Lisal M., Nezbeda I.: Molecular-level Simulation Methodology for Refrigerant Cycle Design Involving Refrigerant Mixtures. 8th World Congress of Chemical Engineering (WCCE8), Abstract Book, p. 430, Montreal, Quebec, Canada, 23-27 August 2009.
43. Smith W.R., Nezbeda I., Francova M., Jirsak J., Skvor J.: Molecular-level Simulation of Thermodynamics Properties of Aqueous Electrolyte Systems. 24th European Symposium on Applied Thermodynamics ESAT 2009, Book of Abstracts p. 44 (2 pp. full text on CD-ROM), Santiago de Compostela, Spain, 27 June - 01 July 2009.
44. Wagner Z., Schwarz J., Zdimal V., Eleftheriadis K., Lazaridis M., Smolik J.: Analysis of Time Evolution of Particle Size Distribution. 18th International Conference Nucleation and Atmospheric Aerosols, Book of Abstracts, pp. 116-119, Prague, Czech Republic, 10-14 August 2009.
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