Interaction of D-panthenol with water molecules - Experimental and computational study

Physicochemical properties and nature of the interactions in {D-panthenol + H2O} mixtures have been investigated measuring density and viscosity over the whole composition range in the temperature range from T = (293.15 to 313.15) K at atmospheric pressure (p = 1·105 Pa). From the theoretical aspects molecular dynamics (MD) simulations and radial distribution functions (RDFs) have been applied in order to understand the nature of interactions and water structuring in the studied system. The effect of D-panthenol molecules on the structural organization of water were studied through excess molar volumes, apparent molar volumes of D-panthenol, partial molar volumes of D-panthenol and water, viscosity B-coefficients and hydration number. It was found that hydroxyl groups of D-panthenol are responsible for forming cavities between D-panthenol molecules in which water molecules can be incorporated.