Hydration of hydrophobic solutes treated by the fundamental measure approach.
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. Based on the designed method, we calculate hydration of spherical solutes of various sizes from one angstrom up to several nanometers. We have applied methods 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.
Chuev
G N
GN
Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences, Pushchino, Moscow Region 142290, Russia. genchuev@rambler.ru
Sokolov
V F
VF
D002627:Chemistry, Physical / Q000379:methods*; D019277:Entropy; D005609:Free Radicals; D006838:Hydrocarbons / Q000737:chemistry; D057927:Hydrophobic and Hydrophilic Interactions; D015233:Models, Statistical; D053758:Nanoparticles / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D005609:Free Radicals; D006838:Hydrocarbons; D012997:Solvents; D014867:Water; D010100:Oxygen