Investigation of the aggregation properties of amphiphilic molecules  Page description

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Details of project

  
Identifier
49673
Type K
Principal investigator Jedlovszky, Pál
Title in Hungarian Amfipatikus molekulák agregációjának vizsgálata
Title in English Investigation of the aggregation properties of amphiphilic molecules
Panel Chemistry 1
Department or equivalent Institute of Chemistry (Eötvös Loránd University)
Participants Mészáros, Róbert
Varga, Imre
Starting date 2005-02-01
Closing date 2009-12-31
Funding (in million HUF) 8.250
FTE (full time equivalent) 2.27
state closed project





 

Final report

  
Results in Hungarian
Munkánk során vizsgáltuk amfipatikus molekulák aggregátumait folyadék-gőz határfelületeken, lipid membránokban, illetve micellákban, fluid-fluid határfelületek tulajdonságait, illetve kis molekulák adszorpcióját fluid-fluid és szilárd-gőz határfelületeken. Vizsgálatainkat a perkolációszámításra vonatkozó metodológiai fejlesztések tették teljessé. A kutatás során kapott legfontosabb eredményeink a következők. (i) Kidolguztunk egy új módszert a valóban határfelületi molekulák azonosítására számítógépes szimulációkban, és alkalmaztuk több vizes/apoláros határfelületre. (ii) Sikeresen alkalmaztuk a nagykanonikus Monte Carlo módszert vízmolekulák koromszemcséken, illetve kis szerves légköri szennyezők jég felületén történő adszorpciójának jellemzésére és az adszorpciós izoterma meghatározására. (iii) Sikeresen modelleztük az epesavsók aggregációját, illetve ennek koncentrációfüggését vizes közegben, értelmezve az epesav micellák anomális tulajdonságait illetve feloldva a kísérleti adatok között tapasztalható látszólagos ellentmondásokat. (iv) Módszert dolgoztunk ki vakanciák tulajdonságainak inhomogén környezetben való vizsgálatára, és sikerrel alkalmaztuk tiszta illetve koleszterinnel kevert foszfolipid membránokra. (v) Rendszermérettől független, és így rendszeres hibától mentes módszert dolgoztunk ki perkolációs küszöb meghatározásához. Eredményeinkből 33, nemzetközi folyóiratban a projekt számának feltüntetésével közölt publikáció született.
Results in English
In the project we have investigated aggregates of amphiphilic molecules at liquid/gas interfaces, in lipid membranes and micelles, studied the properties of fluid/fluid interfaces and the adsorption of various small molecules at fluid/fluid and solid/gas interfaces. Our investigations have been completed by methodological developments concerning percolation analysis. The most important results are the following. (i) Developed a new method for the identification of truly interfacial molecules in simulations, and applied it for several aqueous/apolar interfaces. (ii) Successfully applied the Grand Canonical Monte Carlo method to the calculation of the adsorption isotherms of water at the surface of soot and of small organic molecules at the surface of ice. (iii) Successfully modeled the aggregation and its concentration dependence of bile salts in aqueous environment, interpreted the anomalous features of bile micelles and resolved seeming contradictions between existing experimental data. (iv) Developed a method to investigate the properties of intermolecular voids in inhomogeneous environment, and applied it for phospholipid and cholesterol/phospholipid mixed membranes. (v) Developed a size-independent, and hence systematic error-free method for percolation threshold determination. The results of these investigations have been published in 33 scientific papers in international journals by indicating the reference number of the project.
Full text http://real.mtak.hu/2016/
Decision
Yes





 

List of publications

  
A. L. Rabinovich, N. K. Balabaev, M. G. Alinchenko, V. P. Voloshin, N. N. Medvedev, P. Jedlovszky: Computer simulation study of intermolecular voids in unsaturated phosphatidylcholine lipid bilayers, J. Chem. Phys. vol. 122, 084906, 2005
A. Paszternák, É. Kiss, P. Jedlovszky: Structure of the nonionic surfactant triethoxy monooctylether C8E3 adsorbed at the free water surface, as seen from surface tension measurements and Monte Carlo simulatio, J. Chem. Phys. vol. 122, 124704, 2005
L. Pártay, P. Jedlovszky, G. Horvai: Structure of the Acetone Liquid-Vapor Interface as Seen from Monte Carlo Simulations, J. Phys. Chem. B vol. 109, pp. 12014-12019, 2005
L. Pártay, P. Jedlovszky, Á. Vincze, G. Horvai: Structure of the Liquid-Vapor Interface of Water-Methanol Mixtures as Seen from Monte Carlo Simulations, J. Phys. Chem. B vol. 109, pp. 20493-20503, 2005
L. Pártay, P. Jedlovszky: Line of percolation in supercritical water, J. Chem. Phys. vol. 123, 024502, 2005
P. Jedlovszky, Á. Keresztúri, G. Horvai: Orientational order of the water molecules at the vicinity of the water-benzene interface in a broad range of thermodynamic states, as seen from Monte Carlo simulations, Faraday Discuss vol. 129, pp. 35-46, 2005
P. Jedlovszky, R. Vallauri: Liquid-vapor and liquid-liquid phase equilibria of the Brodholt-Sampoli-Vallauri polarizable water model, J. Chem. Phys. vol. 122, 081101, 2005
L. Pártay, P. Jedlovszky, G. Jancsó: Calculation of the Hydration Free Energy Difference between Pyridine and Its Methyl-Substituted Derivatives by Computer Simulation Methods, J. Phys. Chem. B vol. 109, pp. 8097-8102, 2005
L. Pártay, P. Jedlovszky, G. Jancsó: Orientation of the 3-methylpyridine molecules at the liquid-vapour interface of their aqueous solution, Chem. Phys. Letters vol. 420, pp. 367-371, 2006
F. Moulin, S. Picaud, P. N. M. Hoang, L. Pártay, P. Jedlovszky: A grand canonical Monte Carlo simulation study of water adsorption on a model soot particle, Mol. Simul. vol. 32, pp. 487-493, 2006
P. Jedlovszky, M. Predota, I. Nezbeda: Hydration of apolar solutes of varying size: a systematic study, Mol. Phys. vol. 104, pp. 2465-2476, 2006
M. Sega, P. Jedlovszky, R. Vallauri: A grand canonical Monte Carlo simulation study of water adsorption on a model soot particle, J. Mol. Liquids vol. 129, pp. 86-91, 2006
P. Jedlovszky, L. Pártay, R. Vallauri: Development of a new polarizable potential model of hydrogen fluoride and comparison with other effective models in liquid and supercritical states, J. Chem. Phys. vol. 124 184504, 2006
P. Jedlovszky, L. Pártay, M. Mezei: The structure of the zwitterionic headgroups in DMPC bilayer as seen from Monte Carlo simulation: comparison with ionic solutions, J. Mol. Liquids vol. 131-132 pp. 225-234, 2007
Gy. Hantal, L. B. Pártay, I. Varga, P. Jedlovszky, T. Gilányi: Counterion and Surface Density Dependence of the Adsorption Layer of Ionic Surfactants at the Air/Aqueous Solution Interface. A Computer Simulation Study, J. Phys. Chem. B vol. 111 pp. 1769-1774, 2007
L. B. Pártay, P. Jedlovszky, I. Brovchenko, A. Oleinikova: Formation of mesoscopic water networks in aqueous systems, Phys. Chem. Chem. Phys. vol. 9 pp. 1341-1346, 2007
L. Pártay, P. Jedlovszky, G. Horvai: Temperature dependence of the structure of the liquid-vapour interface of aqueous methanol solutions, J. Mol. Liquids vol. 134 pp. 111-119, 2007
P. L. Chau, P. N. M. Hoang, S. Picaud, P. Jedlovszky: A possible mechanism for pressure reversal of general anaesthetics from molecular simulations, Chem. Phys. Letters vol. 438 pp. 294-297, 2007
P. Jedlovszky, L. B. Pártay: Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation, J. Phys. Chem. B vol. 111 pp. 5885-5895, 2007
P. Jedlovszky, L. B. Pártay, A. P. Bartók, G. Garberoglio, R. Vallauri: Structure of coexisting liquid phases of supercooled water: Analogy with ice polymorphs, J. Chem. Phys. vol. 126, 241103, 2007
L. B. Pártay, P. Jedlovszky, I. Brovchenko, A. Oleinikova: Percolation Transition in Supercritical Water. A Monte Carlo Simulation Study, J. Phys. Chem. B vol. 111 pp. 7603-7609, 2007
Gy. Hantal, P. Jedlovszky, P. N. M. Hoang, S. Picaud: Calculation of the Adsorption Isotherm of Formaldehyde on Ice by Grand Canonical Monte Carlo Simulation, J. Phys. Chem. C vol. 111 pp. 14170-14178, 2007
P. Jedlovszky, L. B. Pártay: Investigation of the saturated adsorption layer of 5-cyano-biphenyl and 5-cyano-terphenyl at the free water surface by Monte Carlo simulation, J. Mol. Liquids vol. 136 pp. 249-256, 2007
F. Moulin, S. Picaud, P. N. M. Hoang, P. Jedlovszky: Grand canonical Monte Carlo simulation of the adsorption isotherms of water molecules on model soot particles, J. Chem. Phys. vol. 127, 164719, 2007
L. B. Pártay, P. Jedlovszky, M. Sega: Morphology of Bile Salt Micelles, as Studied by Computer Simulation Methods, Langmuir vol. 23 pp. 12322-12328, 2007
M. Mezei, P. Jedlovszky: Statistical Thermodynamics Through Computer Simulation to Characterize Phospholipid Interactin Membranes, Methods in Molecular Biology, vol. 400: Methods in Membrane Lipids, ed.: A. M. Dopico, Humana Press: Totowa, NJ, pp. 127-144., 2007
Á. Vincze, P. Jedlovszky, L. B. Pártay, G. Horvai: Behavior of molecular oxygen at the liquid-liquid interface: A molecular dynamics simulation study, Chem. Phys. Letters vol. 457, pp. 78-81, 2008
P. Jedlovszky, L. B. Pártay, A. P. Bartók, V. P. Voloshin, N. N. Medvedev, G. Garberoglio, R. Vallauri: Structural and thermodynamic properties of different phases of supercooled liquid water, J. Chem. Phys. vol. 128, 244503, 2008
P. Jedlovszky, A. Idrissi: Hydration free energy difference of acetone, acetamide, and urea, J. Chem. Phys. vol. 129, 164501, 2008
A. Idrissi, P. Damay, K. Yukichi, P. Jedlovszky: Self-association of urea in aqueous solutions: a Voronoi polyhedron analysis study, J. Chem. Phys. vol. 129, 164512, 2008
Gy. Hantal, P. Jedlovszky, P. N. M. Hoang, S. Picaud: Investigation of the adsorption behaviour of acetone at the surface of ice. A grand canonical Monte Carlo simulation study, Phys. Chem. Chem. Phys. vol. 10, pp. 6369-6380, 2008
L. B. Pártay, M. Sega, P. Jedlovszky: A Two-step Aggregation Scheme of Bile Acid Salts, as Seen From Computer Simulations, Prog. Colloid Polym. Sci. vol. 135, pp. 181-187, 2008
M. G. Alinchenko, V. P. Voloshin, N. N. Medvedev, M. Mezei, L. Pártay, P. Jedlovszky: Effect of Cholesterol on the Properties of Phospholipid Membranes. 4. Interatomic Voids, J. Phys. Chem. B vol. 109, pp. 16490-16502, 2005
Á. Keresztúri, P. Jedlovszky: Computer Simulation Investigation of the Water-Benzene Interface in a Broad Range of Thermodynamic States from Ambient to Supercritical Conditions, J. Phys. Chem. B vol. 109, pp. 16782-16793, 2005
L. B. Pártay, Gy. Hantal, P. Jedlovszky, Á. Vincze, G. Horvai: A New Method for Determining the Interfacial Molecules and Characterizing the Surface Roughness in Computer Simulations. Application to the Liquid-Vapor Interface of Water, J. Comp. Chem. vol. 29, pp. 945-956, 2008
L. B. Pártay, G. Horvai, P. Jedlovszky: Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water/CCl4 system, Phys. Chem. Chem. Phys. vol. 10, pp. 4754-4764, 2008
L. B. Pártay, P. Jedlovszky, Á. Vincze, G. Horvai: Properties of Free Surface of Water-Methanol Mixtures. Analysis of the Truly Interfacial Molecular Layer in Computer Simulation, J. Phys. Chem. B. vol. 112, pp. 5428-5438, 2008
P. Jedlovszky, L. Pártay, P. N. M. Hoang, S. Picaud, P. von Hessberg, J. N. Crowley: Determination of the Adsorption Isotherm of Methanol on the Surface of Ice. An Experimental and Grand Canonical Monte Carlo Simulation Study, J. Am. Chem. Soc. vol. 128, pp. 15300-15309, 2006
L. B. Pártay, P. Jedlovszky, P. N. M. Hoang, S. Picaud, M. Mezei: Free Energy Profile of Small Solute Molecules at the Free Surfaces of Water and Ice, as Determined by Cavity Insertion Widom Calculations, J. Phys. Chem. C vol. 111 pp. 9407-9416, 2007
P. Jedlovszky, Gy. Hantal, K. Neuróhr, S. Picaud, P. N. M. Hoang, P. von Hessberg, J. N. Crowley: Adsorption Isotherm of Formic Acid on the Surface of Ice, as Seen from Experiments and Grand Canonical Monte Carlo Simulation, J. Phys. Chem. C. vol. 112, pp. 8976-8987, 2008
L. B. Pártay, P. Jedlovszky, M. Sega: Molecular Aggregates in Aqueous Solutions of Bile Acid Salts. Molecular Dynamics Simulation Study, J. Phys. Chem. B vol. 111 pp. 9886-9896, 2007
L. B. Pártay, M. Sega, P. Jedlovszky: Counterion Binding in the Aqueous Solutions of Bile Acid Salts, as Studied by Computer Simulation Methods, Langmuir vol. 24, pp. 10729-10736, 2008



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