engleski

An Overview on the Dynamics in Aqueous Mixtures of Lower Alcohols

In this chapter, we present a comparative study of dynamics in three types of alcohol–water mixtures: methanol–water, ethanol–water, and 1-propanol– water. These mixtures are known for micro- heterogeneous structure, which is usually explained by the hydrophobic hydration effect. Our main focus here is how the dynamical quantities are influenced by micro-heterogeneity and consequently, how alcohol and water dynamics changes with respect to the alcohol concentration. We discuss this especially in relation to the size of the alcohol side chain. Our molecular dynamics results reveal important differences in the vibrational, rotational, and hydrogen bond dynamics of both alcohol and water molecules.

Alcohol–water mixtures ; Computer simulations ; Micro-heterogeneity ; Dynamics

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