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Structure / Departments / Department for Quantum Statistical Theory of Catalytic Processes

Department for Quantum Statistical Theory of Catalytic Processes

By Guest - Posted on 28 September 2010

Department for Quantum Statistical Theory of Catalytic ProcessesThe department was founded in 2002 in order to concentrate the efforts on a novel direction of the scientific research, i.e., investigation of the chemically reactive systems. The department maintains close collaboration with other structural units of the Institute as well as with scientific centers in Ukraine and abroad, where a similar research area is being developed. The department takes an active part in the applied researches, particularly – in the study of Chernobyl related problems. The staff of the department consists of 2 doctors (Ihor Mryglod and Oksana Patsagan), and 7 candidates of science (Natalya Pavlenko, Vasyl’ Ignatyuk, Taras Verkholyak, Viktoria Blavatska, Mykola Maksymenko, Josyp Humenyuk, Iryna Bzovska). The department also employs 1 young researcher (Viacheslav Kuporov).

The head of department – Corresponding member of the National Academy of Sciences of Ukraine, Dr. Ihor Mryglod

The head of department – Academician of the National Academy of Sciences of Ukraine, Dr. Ihor Mryglod

Doctor I.Mryglod is a head of the department since its origin. The range of his scientific interests includes: theory of liquids, non-equilibrium processes, phase transition theory, general methods in the statistical physics and computer simulations, investigation of chemically reactive systems. Dr. I. Mryglod is the author of more than 300 scientific works.

Tel.: (+38-032) 2761157; E-mail: mryglod[REPLACE_THIS_WITH_AT_SIGN]

Basic scientific fields

  • Development of quantum-statistical approaches to the description of surface phenomena;
  • Investigation of multi-component mixtures (in particular, chemically reactive ones);
  • Elaboration of new methods of computer simulations;
  • Study of heterostructures and phase boundary properties;
  • Non-equilibrium properties, chemical kinetics, and modelling of the catalytic phenomena.

Subjects of investigations: mixtures and melts; ionic liquids; heterostructures; low-dimensional and granular magnets; heterogeneous catalysis; dynamical and surface phenomena.

Scientific collaboration

The department has established and maintained fruitful scientific contacts with: the Institute for Theoretical Physics, University of Linz (Austria, group of Prof. Reinhard Folk); the Laboratory of Theoretical Physics, University Paris-Sud (France, group of Prof. Jean-Michel Caillol); the Institute of Physical Chemistry of the Polish Academy of Sciences (Warsaw, Poland, group of Prof. Alina Ciach); Pierre and Marie Curie University (France, group of Prof. Jean-Pierre Badiali); Moscow State Institute of Radioengineering, Electronics and Automation (Technical University) (group of Prof. Vladimir Morozov); Institute for safety problems of nuclear power plants of the National Academy of Sciences of Ukraine (group of Dr. Alexandr Zhydkov); Lviv Polytechnic National University (groups of Profs. Petro Kostrobij and Zinaida Duryagina).

Educational work

The members of the department (I.Mryglod, N.Pavlenko, V.Ignatyuk, T.Verkholyak) deliver lectures to the students of Lviv Polytechnic National University (in particular, through the branch of the Chair of materials science and applied physics, which was established in 2005; the head of branch – Dr. I.Mryglod). A lot of attention is focused on the work with young researchers.

Scientific publications

The researchers of the department published (since its origin in 2002) 2 monographs, 10 chapters in the collective monographs, about 200 papers in scientific journals, more than 80 preprints and 200 abstracts of the conferences. Among them:

  1. Omelyan I., Mryglod I., Folk R. Symplectic analytically integrable decomposition algorithms: classification, derivation, and application to molecular dynamics, quantum and celestial mechanics simulations // Comp. Phys. Comm. 151 (2003) 272.
  2. Fenz W., Folk R., Mryglod I.M., Omelyan I.P. Phase diagrams of classical spin fluids: The influence of an external magnetic field on the liquid-gas transition // Phys. Rev. E 68 (2003) 061510.
  3. Ignatyuk V.V., Morozov V.G. Ultrafast dynamics of laser-pulse excited semiconductors: non-Markovian quantum kinetic equations with nonequilibrium correlations // Condens. Matter Phys. 7 (2004) 579.
  4. Omelyan I.P., Fenz W., Mryglod I.M., Folk R. XY Spin fluid in an external agnetic field // Phys. Rev. Lett. 94 (2005) 045701.
  5. Mryglod I., Bryk T., Kuporov V. Collective dynamics in ionic liquids: A comparative study with nonionic fluids. - In: Ionic Soft Matter: Modern Trends in Theory and Applications, NATO Science Series II, Eds. D.Henderson et al. / Springer: 206 (2005) 109.
  6. Patsahan O., Mryglod I., Caillol J.-M. Ionic liquids: charge and density correlations near gas-liquid criticality // J. Phys.: Cond. Matt. 17 (2005) L251.
  7. Mryglod I.M., Omelyan I.P., Yukhnovskii I.R. Dynamics of a submicrone dust in the air: Chernobyl aspects // Ukr. Phys. Journ. 50 (2005) А52 (in Ukrainian).
  8. Ciach A., Patsahan O. Field-theoretic description of ionic crystallization in the restricted primitive model // Phys. Rev.E 74 (2006) 021508.
  9. Blavatska V., von Ferber C., Holovatch Yu. Entropy-induced separation of star polymers in porous media // Phys. Rev. E 74 (2006) 031801.
  10. Verkholyak T., Honecker A., Brenig W. Jordan-Wigner approach to the frustrated spin one-half XXZ chain // Eur. Phys. J. B 46 (2006) 283.
  11. Pavlenko N., Kopp T. Interface controlled electronic charge inhomogeneities in correlated heterostructures // Phys. Rev. Lett. 97 (2006) 187001.
  12. Omelyan I.P., Folk R., Mryglod I.M., Fenz W. Liquid-vapor and liquid-liquid interfaces in Ising fluids: An integral equation approach // J. Chem. Phys. 128 (2007) 124702.
  13. Patsahan O., Caillol J.-M., Mryglod I. Crossover behavior in fluids with Coulomb interactions // Eur. Phys. J. B 58 (2007) 449.
  14. Patsahan O., Ciach A. Correlation functions in an ionic liquid at coexistence with an ionic crystal: results of the Brazovskii-type field theory // J. Phys.: Condens. Matter 19 (2007) 236203.
  15. Pavlenko N., Elfimov I., Kopp T. and Sawatzky G.A. Interface hole-doping in cuprate-titanate superlattices // Phys. Rev. B 75 (2007) 140512.
  16. Tokarchuk M.V., Humenyuk Y.A. Hydrodynamic equations for dense fluid mixtures with multistep interaction between particles // Condens. Matter Phys. 10 (2007) 151.
  17. Verkholyak T., Derzhko O., Krokhmalskii T., Stolze J. Dynamic properties of quantum spin chains: Simple route to complex behavior // Phys. Rev. B 76 (2007) 144418.
  18. Blavatska V., von Ferber C., Holovatch Yu. Star polymers in correlated disorder. - In: Path Integrals - New Trends and Perspectives, eds. W. Janke and A. Pelster. - World Scientific, Singapore, 2008, p.549-556.
  19. Blavatska V., Janke W. Multifractality of self-avoiding walks on percolation clusters // Phys. Rev. Lett. 101 (2008) 125701.
  20. Bryk T., Mryglod I. Ab initio study of dispersion of optic-like modes in a molten salt: Effect of ion polarization // Chem. Phys. Lett. 466 (2008) 56.
  21. Cazzato S., Scopigno T., Bryk T., Mryglod I., Ruocco G. Crossover between hydrodynamic and kinetic modes in binary liquid alloys // Phys. Rev. B 77 (2008) 094204.
  22. Krokhmalskii T., Derzhko O., Stolze J., Verkholyak T. Dynamic properties of the spin-1/2 XY chain with three-site interactions // Phys. Rev. B 77 (2008) 174404.
  23. Mryglod I.M., Bzovska I.S. Kinetics of the processes of catalytic CO oxidation // Ukr. J. Phys. 53, № 6 (2008) 529.
  24. Pavlenko N. and Kopp T. Electronic charge and orbital reconstruction at cuprate-titanate interfaces // “High Performance Computing in Science and Engineering”, Springer, 2008, p.697-707.
  25. Мриглод І.М., Ігнатюк В.В, Головач Ю.В. Микола Боголюбов та Україна. – Львів: «Євросвіт» – 2009, 192 с.
  26. Костробій П.П., Токарчук М.В., Маркович Б.М., Ігнатюк В.В., Гнатів Б.В. Реакційно-дифузійні процеси в системах «метал-газ». Видавництво Національ­ного університету «Львівська політехніка» -2009, 208 с.
  27. Binas I., Mryglod I. Mass-dependence of self-diffusion coefficients in disparate-mass binary fluid mixtures // Condens. Matter Phys. 12 (2009) 647.
  28. Blavatska V., Janke W. Polymers in crowded environment under stretching force: globule-coil transitions // Phys. Rev. E 80 (2009) 051805.
  29. Bryk T., Mryglod I. Ab initio study of generalized collective excitations in molten NaI // Phys. Rev. B 79 (2009) 184206.
  30. Bzovska I., Mryglod I. Effect of adsorbed impurities on catalytic CO oxidation // Condens. Matter Phys. 12 (2009) 183.
  31. Ignatyuk V.V. Kinetic equation approach to the description of quantum surface diffusion: Non-Markovian effects versus jump dynamics // Phys. Rev. E 80 (2009) 041133.
  32. Pavlenko N. Mechanism of orbital reconstruction at the interfaces of transition metal oxides // Phys. Rev. B 80 (2009) 075105.
  33. Bryk T., Mryglod I., Scopigno N., Ruocco G., Gorelli F., Santoro M. Collective excitations in supercritical fluids: analytical and molecular dynamics study of "positive" and "negative" dispersion. // J. Chem. Phys. - 2010.- Vol.133, Iss. 2.- P.024502: 1-8.
  34. Bzovska I.S., Mryglod I.M. Chemical oscillations in catalytic CO oxidation reaction. // Condens. Matter Physics.- 2010.- V.13, No 3.- P. 34801: 1-5.
  35. Bryk T., Mryglod I. Concentration fluctuations and boson peak in a binary metallic glass: A generalized collective modes study. // Phys. Rev. B.- 2010.- V.82, No 3.- P. 174205: 1-12.
  36. Patsahan O.V., Patsahan T.M. Gas-liquid critical parameters of asymmetric models of ionic fluids. // Phys. Rev. E. -2010. –V.81. -P 031110 (1-10).
  37. Patsahan O.V., Patsahan T.M. Phase equilibria of size- and charge-asymmetric primitive models of ionic fluids: the method of collective variables. // Condens. Matter Phys. -2010. –V.13. -No. 2. P.23004 (1-10).
  38. Breitschaft M., Tinkl V., Pavlenko N., Thiel S., Richter C., Kirtley J.R., Liao Y.C., Hammerl G., Eyert V., Kopp T., Mannhart J. Two-dimensional electron liquid state at LaAlO3-SrTiO3 interfaces. // Phys. Rev. B. -2010. –V.81. –P.153414.
  39. Galisova L., Strecka J., Tanaka A., Verkholyak T. Effect of on-site Coulomb repulsion on phase transitions in exactly solved spin-electron model. // Acta Phys. Pol. A -2010. -V.118. -P. 942-943.
  40. Verkholyak T., Strecka J., Jascur M., Richter J. Quantum spin-1/2 XXZ diamond chain: The Jordan-Wigner approach. // Acta Phys. Pol. A -2010. -V.118. -P. 978-979.
  41. Blavatska V., Janke W. Shape anisotropy of polymers in disordered environment. //J. Chem. Phys. -2010. –V.133, -Iss.18. –P.184903(1)-184903(7).
  42. Blavatska V., von Ferber C., Holovatch Yu. Universal features of polymer shapes in crowded environment. // Phys. Lett. A -2010. –V.374. –Iss.28. -P.2861-2864.
  43. Humenyuk Y.A., Tokarchuk M.V. On the form of the kinetic energy balance equation in the kinetic variational theory. // J. Chem. Phys. -2010. –V.133. –P.014503 (1-5).
  44. Mryglod O., Holovatch Yu., Mryglod I. Editorial process in scientific journals: analysis and modeling. // Scientometrics.- 2011.- DOI: 10.1007/s11192-011-0536-1.
  45. Patsahan O.V., Patsahan T.M. Gas-liquid coexistence in asymmetric primitive models of ionic liquids. // Journ. Mol. Liq. -2011.- V.164. -P. 44-48.
  46. Pavlenko N., Pietraszko A., Pawlowski A., Polomska M., Stasyuk I.V., and Hilczer B. Hydrogen transport in superionic system Rb3H(SeO4)2: a revised cooperative migration mechanism. // Phys.Rev.B. -2011. -V. 84. -P.064303.
  47. Pavlenko N., Kopp T.  Structural relaxation and metal-insulator transition at the inter­­face between SrTiO3 and LaAlO3. // Surface Science. -2011. -V.605. -P.1114-1121.
  48. Ignatyuk V.V. Coherence, decoherence, and memory effects in the problems of quantum surface diffusion. // Phys. Rev. E. -2011. -V. 84. -P.021111.
  49. Verkholyak T., Strečka J., Jaščur M., Richter J.  Magnetic properties of the quantum spin-1/2 XX diamond chain: the Jordan-Wigner approach. // Eur. Phys. J. B. -2011.       -V.80. -P. 433-444.
  50. Gálisová L., Strečka J., Tanaka A., Verkholyak T. Effect of the on-site interaction on the magnetic properties of an exactly solvable spin-electron system. // J. Phys.: Condens. Matter. -2011. -V. 23. -P.175602.
  51. Blavatska V., Janke W. Theta-polymers in crowded media under the stretching force. // Comp. Phys. Communications. -2011. -V. 182. -P.1966.
  52. Blavatska V., von Ferber C., Holovatch Yu. Star copolymers in porous environments: scaling and its manifestations.// Phys. Rev. E.- 2011.- V. 83. – P. 011803: 1-9.
  53. Blavatska V., von Ferber C., Holovatch Yu. Shapes of macromolecules in good solvents: field theoretical renormalization group approach. // Condens. Matter Phys.- 2011.- V. 14.-  P.33701: 1-20.
  54. Maksymenko M., Derzhko O., and Richter J. Localized states on triangular traps and low-temperature properties of the antiferromagnetic Heisenberg and repulsive Hubbard models. // Eur. Phys. Journ. B. -2011.  -V.84. -P.397-408.
  55. Maksymenko M., Derzhko O., and Richter J. Low-temperature properties of the quantum Heisenberg antiferromagnet on some one-dimensional lattices containing equilateral triangles. // Acta Physica Polonica A. -2011. -V.119. -P.860.
  56. Humenyuk Y.A., Tokarchuk M.V. Extension of hydrodynamic balance equations for simple fluids. // J. Stat. Phys. –2011.  -V.142. -No 5. -P.1052–1084.
  57. Patsahan O., Ciach A. Spatial inhomogeneities in ionic liquids, charged proteins, and charge stabilized colloids from collective variables theory. // Phys. Rev. E.-2012.-V.86.- P.031504: 1-13.
  58. Ciach A., Patsahan O. Effect of mesoscopic fluctuations on equation of state in cluster-forming systems. // Condens. Matter Phys.- 2012.- V.15. - P.23604: 1-16.
  59. Patsahan O., Mryglod I. The method of collective variables: a link with the density functional theory. // Condens. Matter Phys.- 2012.- V. 15.- P.24001:1-6.
  60. Pavlenko N., Kopp T., Tsymbal E.Y., Sawatzky G.A., Mannhart J. Magnetism and superconductivity at LAO/STO-interfaces: The role of the Ti 3d interface electrons. // Phys.Rev.B.- 2012.- V. 85.- P.020407: 1-5.
  61. Pavlenko N., Kopp T., Tsymbal E.Y., Mannhart J., Sawatzky G.A. Oxygen vacancies at titanate oxide interfaces: two-dimensional magnetism and orbital reconstruction. // Phys.Rev.B.- 2012.- V. 86.- P.064431: 1-13.
  62. Pavlenko N., Shcherbovskikh N., Duriagina Z.A. Interstitial Fe-Cr alloys: Tuning of magnetism by nanoscale structural control and by implantation of nonmagnetic atoms. // Eur. Phys. J.: Appl. Phys.- 2012.- V. 58.- P. 10601: 1-8.
  63. Mryglod O., Holovatch Yu., Mryglod I. Editorial process in scientific journals: analysis and modeling. // Scientometrics.- 2012.- V.91, Iss. 1.- P. 101-112.
  64. Maksymenko M., Honecker A., Moessner R., Richter J., Derzhko O.  Flat-band ferromagnetism as a Pauli-correlated percolation problem. // Phys. Rev. Lett. –2012.- V.109.- P.096404: 1-5.
  65. Ignatyuk V.V. A temperature behavior of the frustrated translational mode of adsorbate and the nature of the “adsorbate—substrate”' interaction. // J. Chem. Phys.- 2012.- V.136.- P.184104: 1-11.
  66.  Blavatska V., von Ferber C. and Holovatch Yu. Disorder effects on the static scattering function of star branched polymers. // Condens. Matter Phys.- 2012.- V.15.- P.33603: 1-17.
  67.  Blavatska V., Janke W. Conformational Properties of Polymers Near a Fractal Surface. // Physics Procedia.- 2012.- V.34.- P.55-59.
  68.  Verkholyak T., Strečka J. Quantum phase transitions in the exactly solved spin-1/2 Heisenberg–Ising ladder. // J. Phys. A: Math. Theor.- 2012.- V.45.- P.305001: 1-17.