Ionic solutions

Investigation of properties of ionic solutions and other aqueous mixtures is an important field of applications of computer simulations. Computer simulations allow us to look at every detail of structural organization of water and their dynamics around the dissolved ions or other molecules and provide information necessary for interpretation of many experimental techniques. Besides knowledge of properties of "bulk" ion solutions, these studies provide also valuable information necessary for understanding of many processes in biological systems since ions like Na+, K+, Cl- and other are present in any livung cell and play important role in functioning of living organisms.

Below are my publications in the area.

    Aqueous NaCl solution

  1. Alexander P. Lyubartsev and Aatto Laaksonen Calculation of Effective Interaction Potentials from Radial Distribution Functions: A Reverse Monte Carlo Approach Phys.Rev.E, v.52, p.3730 (1995). Abstract and PDF file and text
  2. Alexander P. Lyubartsev and Aatto Laaksonen Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation. J.Phys.Chem., v.100 (40), p.16410-18 (1996). Abstract ; Paper (PostScript file)
  3. Alexander P. Lyubartsev and Aatto Laaksonen. Osmotic and Activity Coefficients from effective potentials for Hydrated Ions. Phys. Rev. E. v.55(5),p.5689 (1997). Abstract ; Paper (Postscript file)
  4. A. P. Lyubartsev and S. Marcelja "Evaluation of effective ion-ion potentials in aqueous electrolytes Phys.Rev.E, v.65(4), 041202 (2002) Abstract and full text from the APS Web site
  5. J. M. Khalack and A. P. Lyubartsev "Car-Parrinello molecular dynamics simulations of Na+-Cl- ion pair in liquid water" Condensed Matter Physics, v. 7(4), p 683-698 (2004) Abstract and text

    6. Other ions

  6. D.L.Bergman, A.P.Lyubartsev, and A.Laaksonen, "Topological and spatial aspects of the hydration of solutes of extreme solvation entropy", Phys. Rev. E, v. 60, pp. 4482-4495 (1999) Abstract and full text from the APS Web site
  7. A.P Lyubartsev, K. Laasonen and A. Laaksonen "Hydration of Li+ ion. An ab-initio molecular Dynamics Simulation"
    8. J. Chem. Phys., v. 114, p.3120-3126 (2001)Abstract and full text from the JCP Web site
  8. A.V. Egorov, A.V. Komolkin, V.I. Chizhik, P.V. Yushmanov, A.P.Lyubartsev and A.Laaksonen "Temperature and concentration effects on Li+ ion hydration. A molecular dynamics simulation study J. Phys. Chem. B, 107 (14), pp. 3234-3242 (2003) Abstract and full text (ACS)
  9. J. M. Khalack and A. P. Lyubartsev "Solvation structure of hydroxyl radical by Car-Parrinello molecular dynamics" J. Phys. Chem. A, v. 109(2), pp. 378 - 386 (2005) Abstract and text from JPC Web site

Supplementary material

Hydration shells of ions and ion pairs from molecular dynamics simulations

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