What question did this study set out to answer?

To extend a theoretical water structure model to aqueous hydrocarbon solutions and calculate their thermodynamic solution properties.

Structure of Water and Hydrophobic Bonding in Proteins. II. Model for the Thermodynamic Properties of Aqueous Solutions of Hydrocarbons

View Full Paper

Ask AI

Bookmark

Authors

Theoretical modeling demonstrates increased water structuring around hydrocarbons, explaining anomalous thermodynamic solution properties.

To extend a theoretical water structure model to aqueous hydrocarbon solutions and calculate their thermodynamic solution properties.
Modified the liquid water partition function to describe the first hydration layer around nonpolar solute molecules.
Derived equations for the mole fractions of water species with varying numbers of hydrogen bonds adjacent to solutes.
Calculated standard free energies, enthalpies, entropies, and heat capacities of solution for C1–C8 saturated aliphatic hydrocarbons and benzene homologs from 0°C to 70°C, comparing with literature data.
Nonpolar solutes increase adjacent water hydrogen bonding compared to bulk water, forming an incomplete structured cage.
Calculated thermodynamic parameters of solution agreed with available experimental measurements across the 0° to 70°C temperature range.
The model accounts for the unusually high heat capacity of aqueous hydrocarbon solutions and justifies the concept of increased water ice-likeness near nonpolar molecules.

Némethy et al. (1962) studied this question.

View Full Paper

Ask AI

Bookmark

Theoretical modeling demonstrates increased water structuring around hydrocarbons, explaining anomalous thermodynamic solution properties.