• gradients expansion
• asymptotic solutions
• adyabatic dynamic
• temperature gradient

My thesis is part of the general effort of estimating the solvation free energies, and, more in general, of solvation effects on the properties of solute molecules, incorporating state of the art knowledge of the statistical mechanics of complex and Coulomb fluids.
My first achievement has been the implementation of a molecular dynamics method able to evolve solute molecules in an implicit solvent represented by an inhomogeneous fluid density distribution. My approach is loosely based on the classical density functional theory of Mermin. The implementation relies on the expansion of the solvent density in plane waves, and exploits as far as possible all analogies with the ab-initio simulation method.
My computational approach introduces a major extension to current methods, since it covers solvation in a non-equilibrium solvent, in which a thermal gradient drives a steady state flow of heat throughout the system. The inherent anisotropy of the solvent environment gives origin to the partial orientation of solute molecules; to their drift powered by the heat flow; to the steady state production of entropy, according to standard results of non-equilibrium statistical mechanics.
In a Coulombic solvent (electrolyte solution) the flow of heat is accompanied by molecular polarisation, by the onset of a long range electric field permeating the system, and, under suitable boundary conditions, by the steady flow of electric current.