Free Energy Density of a Fluid and Its Role in Solvation and Binding.

ABSTRACT: The concept that a fluid has a position-dependent free energy density appears in the literature but has not been fully developed or accepted. We set this concept on an unambiguous theoretical footing via the following strategy. First, we set forth four desiderata that should be satisfied by any definition of the position-dependent free energy density, f(R), in a system comprising only a fluid and a rigid solute: its volume integral, plus the fixed internal energy of the solute, should be the system free energy; it deviates from its bulk value, f_bulk, near a solute but should asymptotically approach f_bulk with increasing distance from the solute; it should go to zero where the solvent density goes to zero; and it should be well-define

SUBMITTER: Gilson MK 

PROVIDER: S-EPMC11197885 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature