A computer-simulation study of hydrophobic hydration of rare gases and of methane. I. Thermodynamic and structural properties

Abstract

A theory is proposed to study the hydrophobic hydration of rare gases and methane in water. The Ostwald absorption coefficient γ, the hydration energy ΔE, and entropy ΔS are calculated by combining large‐scale molecular‐dynamics simulations and test‐particle methods. The convergence of calculations is checked with particular care. The structure of the first two hydration shells is analyzed in terms of appropriate pair distribution functions. The picture conveyed by this theory is compared to that provided by the early work.