Hydration of hydrophobic solutes treated by the fundamental measure approach

2006/04/12 by G. N. Chuev, Chuev, G. N., V. F. Sokolov +1
Earth and Planetary Sciences · Engineering · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Phase Equilibria and Thermodynamics #Statistical Mechanics (cond-mat.stat-mech) #nanoparticles nucleation surface interactions

paper · pdf · doi:10.48550/arxiv.cond-mat/0604314

openalex publication_date 2006/04/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We have developed a method to calculate the hydration of hydrophobic solutes by the fundamental measure theory. This method allows us to carry out calculations of the density profile and the hydration energy for hydrophobic molecules. An additional benefit of the method is the possibility to calculate interaction forces between solvated nanoparticles. On the basis of the designed method we calculate hydration of spherical solutes of various sizes from one angstrom up to several nanometers. We have applied method to evaluate the free energies, the enthalpies, and the entropies of hydrated rare gases and hydrocarbons. The obtained results are in agreement with available experimental data and simulations.

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