Fundamental measure theory of hydrated hydrocarbons

2006/04/12 by В. Ф. Соколов, Victor F. Sokolov, Sokolov, Victor F. +2
Chemistry · Engineering · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Phase Equilibria and Thermodynamics #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.soft #cond-mat.stat-mech

paper · pdf · doi:10.48550/arxiv.cond-mat/0604315

13 pages, 3 figures

openalex publication_date 2006/04/12 · arxiv created 2006/04/13 · arxiv updated 2009/12/01 · openalex created_date 2019/06/27 · openalex updated_date 2026/07/28

Abstract

To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the solvation energy for various hydrophobic molecules with a high accuracy. We have applied the method to the hydration of various hydrocarbons (linear, branched and cyclic). The calculations of the entropic and the enthalpic parts are also carried out. We have examined a question about temperature dependence of the entropy convergence. Finally, we have calculated the mean force potential between two large hydrophobic nanoparticles immersed in water.

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