Application of a two-length-scale field theory to the solvation of neutral and charged molecules.
We develop a continuous self-consistent theory of solute-water interactions that allows determination of the hydrophobic layer around a solute molecule of any geometry, with an explicit account of solvent structure described by its correlation function. We compute the mean solvent density profile n(r) surrounding the solute molecule as well as its solvation free energy deltaG. We compare the two-length-scale field theory to the numerical data of Monte Carlo simulations found in the literature for spherical molecules and discuss the possibility of self-consistent adjustment of the free parameters of the theory. In the framework of this approach, we compute the solvation free energies of alkane molecules and the free energy of interaction of two spheres of radius R separated by the distance D. We describe the general setting of the self-consistent account of electrostatic interactions in the framework of our model where the water is considered not as a continuous medium but as a gas of dipoles. We analyze the limiting cases where the proposed theory coincides with the electrostatics of a continuous medium.
Sitnikov
G
G
Moscow Institute of Physics and Technology, Institutskaya Street 9, 141700 Dolgoprudnyi, Russia.
Taran
M
M
Muryshev
A
A
Nechaev
S
S