dr hab. inż. Maciej Śmiechowski
Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
In aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
Excess molar volume and viscosity deviation for binary mixtures of gamma-butyrolactone with dimethyl sulfoxide
The densities of binary liquid mixtures of dimethyl sulfoxide and gamma-butyrolactone at (293.15, 298.15, 303.15 and 313.15) K and viscosity at T=298.15 K have been measured at atmospheric pressure over theentire range of concentration. From these data the excess molar volumes VE at (293.15, 298.15, 303.15 and 313.15) K and the viscosity deviation, the excess entropy, and the excess Gibbs energy of activation for viscous flow at...
The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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