Literature DB >> 19227358

Coarse-grained modeling of the interface between water and heterogeneous surfaces.

Adam P Willard1, David Chandler.   

Abstract

Using coarse-grained models we investigate the behavior of water adjacent to an extended hydrophobic surface peppered with various fractions of hydrophilic patches of different sizes. We study the spatial dependence of the mean interface height, the solvent density fluctuations related to drying the patchy substrate, and the spatial dependence of interfacial fluctuations. We find that adding small uniform attractive interactions between the substrate and solvent cause the mean position of the interface to be very close to the substrate. Nevertheless, the interfacial fluctuations are large and spatially heterogeneous in response to the underlying patchy substrate. We discuss the implications of these findings for the assembly of heterogeneous surfaces.

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Year:  2009        PMID: 19227358     DOI: 10.1039/b805786a

Source DB:  PubMed          Journal:  Faraday Discuss        ISSN: 1359-6640            Impact factor:   4.008


  10 in total

1.  On the roles of substrate binding and hinge unfolding in conformational changes of adenylate kinase.

Authors:  Jason B Brokaw; Jhih-Wei Chu
Journal:  Biophys J       Date:  2010-11-17       Impact factor: 4.033

2.  Static and dynamic correlations in water at hydrophobic interfaces.

Authors:  Jeetain Mittal; Gerhard Hummer
Journal:  Proc Natl Acad Sci U S A       Date:  2008-12-11       Impact factor: 11.205

3.  Enhanced surface hydrophobicity by coupling of surface polarity and topography.

Authors:  Nicolas Giovambattista; Pablo G Debenedetti; Peter J Rossky
Journal:  Proc Natl Acad Sci U S A       Date:  2009-08-14       Impact factor: 11.205

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.  Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics.

Authors:  Jacob I Monroe; M Scott Shell
Journal:  Proc Natl Acad Sci U S A       Date:  2018-07-23       Impact factor: 11.205

6.  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

7.  Probing surface tension additivity on chemically heterogeneous surfaces by a molecular approach.

Authors:  Jihang Wang; Dusan Bratko; Alenka Luzar
Journal:  Proc Natl Acad Sci U S A       Date:  2011-04-01       Impact factor: 11.205

8.  Fluctuations of water near extended hydrophobic and hydrophilic surfaces.

Authors:  Amish J Patel; Patrick Varilly; David Chandler
Journal:  J Phys Chem B       Date:  2010-02-04       Impact factor: 2.991

9.  Interfacial thermodynamics of confined water near molecularly rough surfaces.

Authors:  Jeetain Mittal; Gerhard Hummer
Journal:  Faraday Discuss       Date:  2010       Impact factor: 4.008

10.  Ion-specific induced fluctuations and free energetics of aqueous protein hydrophobic interfaces: toward connecting to specific-ion behaviors at aqueous liquid-vapor interfaces.

Authors:  Di Cui; Shuching Ou; Eric Peters; Sandeep Patel
Journal:  J Phys Chem B       Date:  2014-04-17       Impact factor: 2.991

  10 in total

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