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Dr. Ivan Brovchenko

Most important results

Liquid-liquid phase transitions in supercooled water

  • Multiple liquid-liquid phase transitions were discovered in supercooled region
    I.Brovchenko, A.Geiger and A.Oleinikova: Multiple liquid-liquid transitions in supercooled water, J. Chem. Phys. 118, 9473-9476 (2003) (multiple1.pdf).
  • Multiplicity of liquid-liquid phase transitions is general for various water models
    I.Brovchenko, A.Geiger and A.Oleinikova: Liquid-liquid phase transitions in supercooled water studied by computer simulations of various water models, J. Chem. Phys. 123, 044515(16) (2005) (multiple2.pdf).
  • Multiplicity found in simulations is confirmed experimentally!!!
    T. Loerting, W.Schustereder, K.Winkel, C.G.Zalzmann, I.Kohl and E.Mayer: Amorphous ices: stepwise formation of VHDA from LDA, Phys. Rev. Lett. 96, 025702 (2006)

Percolation of water in aqueous systems

  • Percolation transition of components in aqueous solutions is closely related to the phase transition.
    A.Oleinikova, I.Brovchenko, A.Geiger and B.Guillot: Percolation of water in aqueous solution and liquid-liquid immiscibility, J. Chem. Phys. 117, 3296-3304 (2002) (percolation.pdf).
  • Formation of a spanning network of hydration water at the surface of biomolecules, which enable their biological functions, occurs via 2D percolation transition.
    A.Oleinikova, N.Smolin, I.Brovchenko, A.Geiger and R.Winter: Formation of spanning water networks on protein surfaces via 2D percolation transition, J. Phys. Chem. B 109, 1988-1998 (2005) (lysozyme1.pdf).
  • Thermal breakup of spanning network of hydration water of proteins in solutions occurs also via 2D percolation transitions and coinsides with specific conformational changes of biomolecules such as unfolding.
    I.Brovchenko, A.Krukau, N.Smolin, A.Oleinikova, A.Geiger and R.Winter: Thermal breaking of spanning water networks in the hydration shell of proteins, J. Chem. Phys. 123, 224905 (2005) (elastin.pdf).
  • Percolation transition of hydration water is highly universal in terms of number of water-water H-bonds.
    A.Oleinikova, N.Smolin, A.Krukau,I.Brovchenko, A.Geiger and R.Winter: The percolation transition of hydration water: from planar hydrophilic surfaces to proteins, Phys. Rev. Lett. 95, 247802 (2005) (PRL.pdf).

Surface critical behaviour of fluids

  • Density profiles of water near weakly attractive surface show behaviour similar to the  ordinary  transition in Ising magnets
    I.Brovchenko, A.Geiger and A.Oleinikova: Phase equilibria of water in cylindrical nanopores, Phys. Chem. Chem. Phys. 3, 1567-1569 (2001) (PCCP.pdf).
  • Mapping of fluids onto Ising magnets near a boundary is proposed
    I.Brovchenko, A.Geiger and A.Oleinikova: Water in nanopores.II. The liquid-vapour phase transition near hydrophobic surfaces, J. Phys.: Cond. Matt. 16, S5345-S5370 (2004) (water2.pdf).
  • Surface critical behaviour is found highly universal (independent of fluid) and order parameter is governed by the bulk correlation length (independently on the surface)
    I.Brovchenko, A.Geiger and A.Oleinikova: Surface critical behavior of fluids: Lennard-Jones fluid near a weakly attractive surface, Eur. Phys. J. B 44, 345-358 (2005) (lj1.pdf).
  • Density profiles in phase, which undergoes surface phase transition at some temperature, can be also described in universal way based on the laws of the surface critical behaviour.
    A.Oleinikova, I.Brovchenko, A.Geiger: Drying layer near a weakly attractive surface, J.Phys.: Condens. Matter 17, 7845-7866 (2005) (lj2.pdf).

Confined water

  • First observation of the surface phase transitions of water (layering and prewetting)
    I.Brovchenko, A.Geiger and A.Oleinikova: Water in nanopores.I. Coexistence curves from Gibbs ensemble Monte Carlo simulations, J. Chem. Phys. 120, 1958-1972 (2004) (water1.pdf).
  • Interplay of the finite-size and surface effects are studied along the pore coexistence curve of water in verious confined geometries
    I.Brovchenko and A.Oleinikova: Molecular organization of gases and liquids at solid surfaces, Handbook of Theoretical and Computational Nanotechnology, Eds. M.Rieth and W.Schommers Chapter 62, 1-98 (2005) (Handbook.pdf).
  • First surface phase diagram of water is constructed
    I.Brovchenko and A.Oleinikova: Molecular organization of gases and liquids at solid surfaces, Handbook of Theoretical and Computational Nanotechnology, Eds. M.Rieth and W.Schommers Chapter 62, 1-98 (2005) (Handbook.pdf).
  • Critical strength of water-surface interaction, which divides capillary condensation from capillary evaporation, is found
    I.Brovchenko and A.Geiger: Water in nanopores in equilibrium with a bulk reservoir - Gibbs ensemble Monte Carlo simulations, J. Mol. Liq. 96-97, 195-206 (2002) (openpore2.pdf).

 

 



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