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Title: Note: Nonpolar solute partial molar volume response to attractive interactions with water

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:
;  [1]
  1. Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118 (United States)
Publication Date:
OSTI Identifier:
22253651
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DISTURBANCES; INTERACTIONS; METHANE; PARTIAL MOLAL VOLUME; PERTURBATION THEORY; SIMULATION; SOLUTES; WATER