Past projects
Ionic defects in the interior and at the surface of ice (2009)
We investigated preferable sites and local configurations for both hydronium and hydroxide ion in the interior of ice Ih and at different types of ice surfaces. As we employed classical MD, ab initioMD and ab initio methods. Our goal was a better understanding of the microscopic structure of ice in the presence of ionic defects, the explanation of mobility and/or immobility of these defects.
L. Cwiklik, V. Buch, Phys. Chem. Chem. Phys. (2009), 11, 1294-1296.
L. Cwiklik, J.P. Devlin, V. Buch, J. Phys. Chem. A (2009), 113, 7482-7490.
Sodium in water clusters (2008)
We computationally studied the dynamics and electronic properties of sodium atom in water clusters. In this study we employed ab initio molecular dynamics methods in order to trace ionization of sodium atom and to investigate features of released electron.
L. Cwiklik, U. Buck, W. Kulig, P. Kubisiak, P. Jungwirth, J. Chem. Phys. (2008), 128, 154306.
L. Cwiklik, P. Kubisiak, W. Kulig, P. Jungwirth, Chem. Phys. Lett. (2008), 460, 112-115.
Acidic and basic salt solutions (2007)
We investigated properties of acidic and basic salt solutions at molecular level, focusing on structural properties of these systems employing both ab-initio and classical molecular dynamic simulations in collaboration with people doing NEXAFS spectroscopy at BESSY synchrotron facility in Berlin.
E.F. Azis et al., J. Phys. Chem. B (2008) 112, 1262.
Solvation of imidazole in water (2007-2008)
In this project we studied the properties of a solvated imidazole molecule. We investigated on atomistic level structural properties of the system, focusing on a structure of water molecules in the first solvation shell. Ab-initio molecular dynamics simulations were followed by high-quality ab-initio single point calculations. My part in this project – a minor one – was, of course, ab initio MD. The resulting paper was published in JPCA (see Publications section).
B. Jagoda-Cwiklik et al., J. Phys. Chem. A (2008) 112, 3499.
Ions on surfaces of polar non-aqueous liquids (2005-2006)
We studied inorganic ion segregation and surface topography of salt solutions in non-aqueous polar solvents (formamide, ammonia, hydrogen fluoride, ethanol, ethylene glycol). Classical molecular dynamics simulations were employed. We proposed a new method of quantitative analysis of the local topography of a liquid surface which is able to describe the local hiding of ions by solvent molecules. This study demonstrated that the surface segregation of ions occurs in many polar liquids and that the hydrophobicity of solvent molecules is crucial to understand this phenomenon. This project was performed in close collaboration with experimental research groups (performing NICISS and MIES+UPS spectroscopy, and ion scattering on the surface).
G. Andersson et al., J Phys Chem C (2007) 111, 4379.
L. Cwiklik et al., ChemPhysChem (2007) 8, 1457.
Electron binding in hydroxide (2005)
We studied electron binding energy in hydroxide ion including an influence of solvent in order to interpret photoelectron spectra. We applied continuum solvent models and also studied the system with explicit solvation structures. In this project classical molecular dynamics simulations were combined with ab-initio calculations.
B. Winter et al., JACS (2006) 128, 3864.
Helicenes (2005)
We investigated the electronic structure and electron density of helicenes and their derivatives and the influence of dispersion interactions on properties of these systems. We employed ab-initio calculations at RIMP2 level and dispersion-corrected DFT methods along with continuum solvent models.
L. Rulisek et al., JPC C (2007) 111, 14948.
Niedoida
Niedoida is a general-purpose parallel quantum-chemical package. It is developed in Department of Theoretical Chemistry, Jagiellonian University in Krakow, Poland. It implements Hartree-Fock methods (RHF, UHF, ROHF) and lets to calculate, among others: energy, molecular orbitals, population analysis, bond orders, it also implements post-HF and DFT methods. It is written completely from scratch in C++ language employing modern libraries and parallelization techniques.
Catalysis on nanostructured catalysts (2004-2005)
We investigated the influence of surface nanostructure on dynamics of catalytic processes. In this work we focused on catalysts consisting of metal nanoparticles placed on inactive support. Research was based on Dynamic Monte Carlo simulations using our own simulation code.
L. Cwiklik et al., Appl. Surf. Sci. (2005) 252, 778.
L. Cwiklik et al., arxiv.org/physics/0409153
Influence of active centers geometry on surface reaction dynamics
This projects focused on the influence of geometry and spatial correlations in the arrangement of catalysts’ active centers on dynamics of surface processes. We developed and used software tools to simulate such systems using Dynamic Monte Carlo methods. In this project the theory of stochastic processes was also employed.
L. Cwiklik et al., Surf. Sci. (2004) 572, 318.
Non-equilibrium Monte Carlo simulations of TPD spectra for porous surfaces(2001)
We proposed a method and developed software for simulations of TPD spectra obtained from porous materials. These simulations were based on Dynamic Monte Carlo technique and let to investigate the influence of pores geometry on spectra parameters.
B. Jagoda-Cwiklik, et al., Appl. Surf. Sci. (2003) 219, 276.
