Literature DB >> 25372502

Association of alkanes with the aqueous liquid-vapor interface: a reference system for interpreting hydrophobicity generally through interfacial fluctuations.

Shu-Ching Ou1, Di Cui, Sandeep Patel.   

Abstract

We report free energy calculations and fluctuation profiles of single alkanes (from methane to pentane) along the direction normal to the air-water interface. The induced fluctuations and the interfacial stabilities of alkanes are found to be correlated and similar to the results of inorganic monovalent ions (Ou et al., J. Phys. Chem. B, 2013, 117, 11732). This suggests that hydrophobic solvation of solutes and ions is important in determining the adsorption behavior.

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Year:  2014        PMID： 25372502      PMCID： PMC4237615          DOI： 10.1039/c4cp03170a

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN： 1463-9076            Impact factor:   3.676


  41 in total

Review 1.  Molecular bonding and interactions at aqueous surfaces as probed by vibrational sum frequency spectroscopy.

Authors:  G L Richmond
Journal:  Chem Rev       Date:  2002-08       Impact factor: 60.622

2.  Elucidating the mechanism of selective ion adsorption to the liquid water surface.

Authors:  Dale E Otten; Patrick R Shaffer; Phillip L Geissler; Richard J Saykally
Journal:  Proc Natl Acad Sci U S A       Date:  2012-01-10       Impact factor: 11.205

Review 3.  Recent advances in molecular simulations of ion solvation at liquid interfaces.

Authors:  Tsun-Mei Chang; Liem X Dang
Journal:  Chem Rev       Date:  2006-04       Impact factor: 60.622

4.  Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations.

Authors:  Rahul Godawat; Sumanth N Jamadagni; Shekhar Garde
Journal:  Proc Natl Acad Sci U S A       Date:  2009-08-25       Impact factor: 11.205

5.  Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size.

Authors:  Drew F Parsons; Mathias Boström; Pierandrea Lo Nostro; Barry W Ninham
Journal:  Phys Chem Chem Phys       Date:  2011-06-14       Impact factor: 3.676

6.  Adsorption of n-alkane vapours at the water surface.

Authors:  Frédéric Biscay; Aziz Ghoufi; Patrice Malfreyt
Journal:  Phys Chem Chem Phys       Date:  2011-05-17       Impact factor: 3.676

7.  Ion interactions with the air-water interface using a continuum solvent model.

Authors:  Timothy T Duignan; Drew F Parsons; Barry W Ninham
Journal:  J Phys Chem B       Date:  2014-07-11       Impact factor: 2.991

8.  Convergence and error estimation in free energy calculations using the weighted histogram analysis method.

Authors:  Fangqiang Zhu; Gerhard Hummer
Journal:  J Comput Chem       Date:  2011-11-23       Impact factor: 3.376

9.  Polarizable empirical force field for alkanes based on the classical Drude oscillator model.

Authors:  Igor V Vorobyov; Victor M Anisimov; Alexander D MacKerell
Journal:  J Phys Chem B       Date:  2005-10-13       Impact factor: 2.991

10.  CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields.

Authors:  K Vanommeslaeghe; E Hatcher; C Acharya; S Kundu; S Zhong; J Shim; E Darian; O Guvench; P Lopes; I Vorobyov; A D Mackerell
Journal:  J Comput Chem       Date:  2010-03       Impact factor: 3.376
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  1 in total

1.  Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

Authors:  Shu-Ching Ou; Di Cui; Matthew Wezowicz; Michela Taufer; Sandeep Patel
Journal:  J Comput Chem       Date:  2015-04-13       Impact factor: 3.376
  1 in total

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