title: Note: Nonpolar solute partial molar volume response to attractive interactions with water.
abstract: The impact of attractive interactions on the partial molar volumes of methane-like solutes in water is characterized using molecular simulations. Attractions account for a significant 20% volume drop between a repulsive Weeks-Chandler-Andersen and full Lennard-Jones description of methane interactions. The response of the volume to interaction perturbations is characterized by linear fits to our simulations and a rigorous statistical thermodynamic expression for the derivative of the volume to increasing attractions. While a weak non-linear response is observed, an average effective slope accurately captures the volume decrease. This response, however, is anticipated to become more non-linear with increasing solute size.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, USA.
authors.forename: Steven M
authors.initials: SM
authors.lastname: Williams
authors.affiliation: Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, USA.
authors.forename: Henry S
authors.initials: HS
authors.lastname: Ashbaugh
mesh_terms: D057927:Hydrophobic and Hydrophilic Interactions; D008697:Methane / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D008697:Methane