MD simulation of metal ions in solution
Metal ions solvated in aqueous or non-aqueous solvents and in mixtures of solvents play an important role in electro-chemical applications and solvent separation technologies. Solvated ions also appear in high concentrations in living organisms, where their presence or absence can fundamentally alter the functions of life.
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Accurate force-fields for small molecules and ions
In classical Molecular Dynamics (MD) and Monte Carlo (MC) simulations, the particle interactions are described by analytical potentials. These potentials can be divided into two main groups: empirical potentials and non-empirical ab nitio derived potentials. We develop and use the second kind.
Hydrogen-bonding and vibrational spectra
The H-bond is a very special chemical bond – as demonstrated by nature in numerous examples from Biology to Materials. It’s strong enough to hold a molecule in place in a structure, yet weak enough to break fairly easily by a by-passing ion or molecule in solution. Vibrational spectroscopy experiments probe the H-bond strength very accurately. We explore their nature and the vibrational frequency shifts.