Molecular dynamics simulation of water near structured hydrophobic surfaces

  • The main focus of the thesis is to study the enhancement in the hydrophobicity of an already hydrophobic surface by creating surface structuring on the surface of the crystal. The local structuring and the free energy of interfacial water at the crystal/water interface is analysed by molecular dynamics simulation. An alkane crystal has been taken as the parent model for a hydrophobic surface. Surface structuring were created by either indenting pits on the surface of the crystal or by raising a protrusion on the surface of the crystal. Around all structures the water density was lower and the number of contacts between water and the surface of the crystal decreased due to surface structuring. The difference in the free energy of hydration between planar surface and the structured surface also revealed the increase in the hydrophobicity of the already hydrophobic crystal. Finally a study on the hydrophobicity of a perfluoro-n-alkane crystal is discussed in the final chapter. A qualitative comparison of the water structuring near an alkane and a perfluoro-n-alkane crystal show a higher htdrophobicity in case of a perfluoro-n-alkane crystal than an alkane crystal.

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Publishing Institution:IRC-Library, Information Resource Center der Jacobs University Bremen
Granting Institution:Jacobs Univ.
Author:Sandeep Pal
Referee:Florian Müller-Plathe, Martin Zacharias, Kurt Kremer
Advisor:Florian Müller-Plathe
Persistent Identifier (URN):urn:nbn:de:101:1-201305171112
Document Type:PhD Thesis
Date of Successful Oral Defense:2005/05/24
Year of First Publication:2005
PhD Degree:Chemistry
School:SES School of Engineering and Science
Library of Congress Classification:Q Science / QP Physiology / QP501-801 Animal biochemistry / QP517 Special topics, A-Z / QP517.M65 Molecular dynamics
Call No:Thesis 2005/03

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