Department for Computer Simulations of Many-Particle Systems

The Department was set up in 2007 on the basis of the Department for theory of metals and alloys, headed during 1990-2004 by Prof. Z.O.Gurskii. Since 2007 during 2021 the Department has been headed by Prof. T.Bryk. Since 2021 the head of Dept. is Prof. J.Ilnytskyi. Today the staff of Department consists of 15 permanent researchers (A.Baumketner, T.Bryk, T.Demchuk, A.Duviryak, K.Haydukivska, Y.Humenyuk, V.Ignatyuk, J.Ilnytskyi, O.Kalyuzhnyi, I.Mryglod, O.Patsahan, T.Verkholyak,Yu.Yaremko, D.Yaremchuk), 1 engineer (O.Farenyuk) and 2 PhD students (M.Kopcha, I-M.Ilenkov ).

Head of Department – Prof. Jaroslav Ilnytskyi

Phone: (032) 2760908; E-mail: ilnicmp.lviv.ua

Research directions

• Simulations of complex systems by molecular dynamics, dissipative particle dynamics and Monte Carlo methods;
• Simulations of liquid metals, alloys, molten salts and molecular systems by ab initio molecular dynamics;
• Computer simulations of liquid crystals;
• Computer simulations of macromolecules and biological systems;
• Theory of collective processes in disordered systems;
• Physical chemistry of interfaces;
• Analytical and simulation studies in relativistic physics.

Specific systems under study: liquid metals and alloys, molten salts, water, liquid crystals, macromolecules, proteins, glass systems, surfaces of solids, solid/liquid interfaces.

Scientific cooperation

G.Ruocco, T.Scopigno (Universita di Roma “La Sapienza”, Italy)
A.D.J.Haymet (University of California, San Diego, USA)
M.Santoro, F.Gorelli (Universita di Firenze, Italy)
J.-F.Wax (P.Verlaine Universite, Metz, France)
A.Belonoshko (Royal Institute of Technology, Stockholm, Sweden)
M.Inui (Hiroshima University, Japan)
S.Hosokawa (Hiroshima Institute of Technology, Japan)
D.Neher (Potsdam University, Germany)
M.Wilson (Durham University, Great Britain)
S.Sokolowski (Maria Sklodowska-Curie University, Lublin, Poland)

Teaching

T.Bryk and V.Tretiak (since 2006)  and J.Ilnytskyi (since 2011) have been affiliated with National Polytechnic University of Lviv, Institute for Applied Mathematics and Fundamental Sciences. Teaching disciplines:

• Classical mechanics (V.Tretiak, 2006-2008)
• Electrodynamics (V.Tretiak, 2007,2008)
• Computer simulations of physical processes (T.Bryk, 2006-present)
• Quantum Chemistry (T.Bryk, 2008-present)
• Computer simulations of nanosystems (J.Ilnytskyi, 2011-present)

Publications

During last five years the researchers of Department have published more than 70 papers in international journals and 7 preprints, contributed with 106 talks at national and international conferences, defended 2 Habilitations and 1 PhD.

1. M.R.Wilson, J.M.Ilnytskyi, L.M.Stimson. Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents // J. Chem. Phys. 119 (2003) 3509.
2. Y.Yaremko. Radiation reaction, renormalization and conservation laws in six-dimensional classical electrodynamics // J. Phys. A: Math. and General 37 (2003) 1079.
3. T.Bryk, I.Mryglod. Collective excitations in molten NaCl and NaI: A theoretical generalized collective modes study // Phys. Rev. B 71 (2005) 132202.
4. E.J.Smith, T.Bryk, A.D.J.Haymet. Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl- and Na+ in the ice/water interface // J. Chem. Phys. 123 (2005) 034706.
5. A.D.J.Haymet, T.Bryk, E.J.Smith. Solute Ions at Ice/Water Interface. – In: Ionic Soft Matter: Modern Trends in Theory and Applications, NATO Science Series / Springer: 206 (2005) 333.
6. T.Bryk, I.Mryglod. Collective dynamics in binary liquids: Spectra dependence on mass ratio // J. Phys.: Cond. Matt. 17 (2005) 413.
7. S.L.Bernstein, T.Wyttenbach, A.Baumketner, J.-E.Shea, G.Bitan, D.B.Teplow, M.T.Bowers. Amyloid β-protein: Monomer structure and early aggregation states of Aβ42 and its Pro19 alloform // J. Amer. Chem. Soc. 127 (2005) 2075.
8. M.Friedel, A.Baumketner, J.-E.Shea. Effects of surface tethering on protein folding mechanisms // Proc. Nat. Acad. Sci. USA 103 (2006) 8396.
9. T.Bryk, I.M.Mryglod. Collective excitations in dynamics of liquids: A "toy" dynamical model for binary mixtures // Low Temp. Phys. 33 (2007) 790.
10. S.Cazzatto, T.Scopigno, T.Bryk, I.Mryglod, G.Ruocco. Crossover between hydrodynamic and kinetic modes in binary liquid alloys // Phys. Rev. B 77 (2008) 094204.