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Wetting of crystalline polymer surfaces: A molecular dynamics simulation

Fan, Cun Feng and Çağin, Tahir (1995) Wetting of crystalline polymer surfaces: A molecular dynamics simulation. Journal of Chemical Physics, 103 (20). pp. 9053-9061. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:FANjcp95

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Abstract

Molecular dynamics has been used to study the wetting of model polymer surfaces, the crystal surfaces of polyethylene (PE), poly(tetrafluoroethylene) (PTFE), and poly(ethylene terephthalate) (PET) by water and methylene iodide. In the simulation a liquid droplet is placed on a model surface and constant temperature, rigid body molecular dynamics is carried out while the model surface is kept fixed. A generally defined microscopic contact angle between a liquid droplet and a solid surface is quantitatively calculated from the volume of the droplet and the interfacial area between the droplet and the surface. The simulation results agree with the trend in experimental data for both water and methylene iodide. The shape of the droplets on the surface is analyzed and no obvious anisotropy of the droplets is seen in the surface plane, even though the crystal surfaces are highly oriented. The surface free energies of the model polymer surfaces are estimated from their contact angles with the two different liquid droplets.


Item Type:Article
Additional Information:©1995 American Institute of Physics. (Received 2 May 1995; accepted 10 August 1995) The authors wish to thank Dr. R. M. Thompson and Dr. B. Hehn of W. L. Gore & Associates, Inc. and Professor W. A. Goddard III of Caltech for many helpful discussions and suggestions. This research is partially supported by W. L. Gore & Associates, Inc.
Subject Keywords:CONTACT ANGLE; DROPLETS; INTERFACE PHENOMENA; LIQUIDS; MOLECULAR DYNAMICS CALCULATIONS; ORGANIC IODINE COMPOUNDS; POLYETHYLENES; SURFACE PROPERTIES; WATER; WETTABILITY
Record Number:CaltechAUTHORS:FANjcp95
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:FANjcp95
Alternative URL:http://dx.doi.org/10.1063/1.470016
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2094
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:07 Mar 2006
Last Modified:26 Dec 2012 08:47

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