Introduction to Solvation Thermodynamics

The corresponding "fluctuation entropy" is fundamental in the solvation thermodynamics of macromolecular solutes and is linked to interfacial solvent density fluctuations and hydrophobic effects.

Here, we consider one such shortcoming, a failure to distinguish the solvation thermodynamics of cations from that of otherwise-identical anions, and we pursue a simple, physically inspired modification of the dielectric continuum model to address it.

Given the assumption of universality of atom cluster-specific solvation, reconstruction of the solvent distribution around arbitrary molecules provides a computationally convenient route to solvation thermodynamics.

The solvation thermodynamics is a molecular based statistical mechanics description of the solvation process, which provides a proper distinction from other processes that uniquely and unambiguously defines the solvation of any species in any environment.

Since the formation of thin active layer of solar cells occurs in fluidic phase, we also provide a detailed microscopic insight into the organization of solvent molecules in the solvation shell structure and their contribution to the solvation thermodynamics.

The latter includes spatial decompositions of the solvation enthalpy and entropy, which may eventually lead to an improved theoretical understanding of solvation thermodynamics.

A spatially resolved version of the density-functional method for solvation thermodynamics is presented by extending the free-energy functional previously established in the one-dimensional, energy representation and formulating a new expression in a mixed four-dimensional representation (three dimensions for position and one dimension for energy).

Finally, we highlight that the constant potential of the bulk dielectric phase—the Bethe potential—cannot contribute to the solvation thermodynamics of a single charged solute when the charge distributions of the solvent and solute do not overlap in relevant configurations.

The sensitivity of solvation properties of PILs to their nanostructure suggests that the presence of apolar and polar domains in a liquid can be probed with the studies of solvation thermodynamics.

To gain insights into the hydration of aromatic cores, the solvation thermodynamics of 40 aromatic mono- and bicyclic systems, frequently occurring in medicinal chemistry, are investigated.