Head of the Group: Nikolai N. Medvedev
Researchers:

Yuri Naberukhin (Prof., principal scientific researcher)
Yuri Efimov (Dr., senior scientific researcher)
Vladimir Voloshin (Dr., senior scientific researcher)
Valery Luchnikov (Dr., scientific researcher)
Marina Alinchenko (PhD student)
Alexey Anikeenko (PhD student)
 

Objects

Simulation and analysis of the structure of heterogeneous, self-organizing and nano-scale systems for physical chemistry.
 

Subjects of researches and some results.

Development and application of the Voronoi-Delaunay method for structure analysis of the disordered systems in compute simulation. A set of programs for calculation of the Voronoi polyhedra, Delaunay simplexes, Voronoi and Delaunay networks in any disordered atomic systems is implemented. Methods for structure analysis used these basic geometrical objects and ideas of the percolation theory are developed. (Medvedev, Luchnikov, Voloshin, Naberukhin).

Analysis of the structure. Fine structure peculiarities in dense packings of spheres are revealed, mutual arrangement of spheres of simple liquids and glasses is described with help of the Voronoi-Delaunay method. Currently, computer models of liquid and supecooled water are investigated.

Computational porosimetry .The geometrical approach is applied for study empty space (intermolecular voids) in models of granular porous media and in complex molecular and biological systems. Quantitative analysis of voids between particles (atoms, molecules) opens a way for understanding mechanisms of diffusion of impurity. Spatial distribution of voids and percolation properties of free volume are investigated for this porpoise in computer models of porous systems, liquids, glasses and lipid bilayers. (Medvedev, Luchnikov, Voloshin).

Theory of the bond shape in vibration spectra of water systems on the base of the fluctuation theory of hydrogen bond.A technique for calculation of the temperature invariants, which allow to calculate contours of the valent bonds of HDO molecules, is developed. Good agreement with experiment is obtained in all physical interval (from supercooled water to temperature of 400K). (Efimov, Naberukhin).
 
 

Selected publications.

MONOGRAFS:

N.N.Medvedev. The Voronoi-Delaunay method for investigation of the non-crystalline structures. SB RAS, Novosibirsk, 2000.
 

ARTICLES IN JOURNALS:

1. M.G. Alinchenko, A.V. Anikeenko, N.N. Medvedev, V.P. Voloshin, M. Mezei, P. Jedlovszky. Morphology of voids in molecular systems. A Voronoi-Delaunay analysis of a simulated DMPC membrane. J.Phys.Chem.,   B 2004, 108,  19056-19067.

2.V.A.Luchnikov, N.N.Medvedev, L.Oger, J.-P.Troadec.
The Voronoi-Delaunay analysis of voids in system of nonspherical particles. Phys.Rev.E.   1999, v.59(6),  p.7205-7212

3. S.V.Anishchik, N.N.Medvedev.
Three-dimensional Apollonian packing as a model for dense granular systems. Phys.Rev.Lett. 1995, v.75(23), p.4314-4317.

4. Yu.I.Naberukhin, V.P.Voloshin, N.N.Medvedev. Geometrical analysis of the structure of simple liquids: percolation approach. // Molecular Phys., v. 73, p.917-936 (1991).

7. Yu.Ya.Efimov, Yu.I.Naberukhin. Fluctuation Theory of hydrogen bonding in liquids. Structure, spectral bandshapes and temperature dependence. // Faraday Discuss. Chem. Soc.,№85, p.117-123 (1988).

Address:

Nikolai Medvedev
Institute of Chemical Kinetics and Combustion
Institutskaya str. 3
630090, Novosibirsk, Russia.
Tel. (383) 333 28 54
Fax (383) 330 73 50
E-mail:nikmed@kinetics.nsc.ru