Molecular mechanism of stabilization of thin films for improved water evaporation protection

Yiapanis, George, Christofferson, Andrew J, Plazzer, Michael, Weir, Michael P, Prime, Emma L, Qiao, Greg G, Solomon, David H and Yarovsky, Irene 2013, Molecular mechanism of stabilization of thin films for improved water evaporation protection, Langmuir, vol. 29, no. 47, pp. 14451-14459, doi: 10.1021/la402275p.

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Title Molecular mechanism of stabilization of thin films for improved water evaporation protection
Author(s) Yiapanis, George
Christofferson, Andrew J
Plazzer, Michael
Weir, Michael P
Prime, Emma LORCID iD for Prime, Emma L
Qiao, Greg G
Solomon, David H
Yarovsky, Irene
Journal name Langmuir
Volume number 29
Issue number 47
Start page 14451
End page 14459
Total pages 9
Publisher American Chemical Society
Place of publication Columbus, Oh.
Publication date 2013
ISSN 1520-5827
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry, Physical
Materials Science, Multidisciplinary
Materials Science
Summary All-atom molecular dynamics simulations and experimental characterization have been used to examine the structure and dynamics of novel evaporation-suppressing films where the addition of a water-soluble polymer to an ethylene glycol monooctadecyl ether monolayer leads to improved water evaporation resistance. Simulations and Langmuir trough experiments demonstrate the surface activity of poly(vinyl pyrrolidone) (PVP). Subsequent MD simulations performed on the thin films supported by the PVP sublayer show that, at low surface pressures, the polymer tends to concentrate at the film/water interface. The simulated atomic concentration profiles, hydrogen bonding patterns, and mobility analyses of the water-polymer-monolayer interfaces reveal that the presence of PVP increases the atomic density near the monolayer film, improves the film stability, and reduces the mobility of interfacial waters. These observations explain the molecular basis of the improved efficacy of these monolayer/polymer systems for evaporation protection of water and can be used to guide future development of organic thin films for other applications.
Language eng
DOI 10.1021/la402275p
Field of Research 030603 Colloid and Surface Chemistry
030799 Theoretical and Computational Chemistry not elsewhere classified
MD Multidisciplinary
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2013, American Chemical Society
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