Adsorption of poly(ethylene oxide) at the free water surface. A computer simulation study

Mária Darvas, T. Gilányi, P. Jedlovszky

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Molecular dynamics simulation of poly(ethylene oxide) (PEO) adsorbed at the free water surface are reported on the canonical ensemble at 298 K. The obtained results are analyzed in terms of the novel Identification of the Truly Interfacial Molecules (ITIM) method. To obtain a deep, molecular level insight into the origin of the adsorption process, structural, dynamical, and energetic aspects have been investigated. It is found that the vast majority, i.e., 82%, of the monomer units of PEO are immersed into the bulk liquid phase, 17% of them are anchored right at the liquid-vapor interface, while 1% of them penetrate into the vapor phase. Although the presence of a few monomer units in the vapor phase is clearly demonstrated, the average lifetime of these monomer units is found to be rather small, i.e., 3.1 ps, and they are found not to move far from the surface as their interaction energy with the water molecules is still not negligible. The partition of the monomer units between the bulk liquid phase, interface, and vapor phase is determined by the delicate interplay of entropic and energetic factors, mostly by the requirements of maximizing the configurational entropy of the polymeric chain and minimizing the interfacial energy surplus.

Original languageEnglish
Pages (from-to)10995-11001
Number of pages7
JournalJournal of Physical Chemistry B
Volume114
Issue number34
DOIs
Publication statusPublished - Sep 2 2010

Fingerprint

ethylene oxide
Polyethylene oxides
surface water
monomers
computerized simulation
Monomers
Vapors
Adsorption
adsorption
Water
Computer simulation
vapor phases
liquid phases
Liquids
Phase interfaces
Molecules
liquid-vapor interfaces
interfacial energy
Interfacial energy
Molecular dynamics

ASJC Scopus subject areas

  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this

Adsorption of poly(ethylene oxide) at the free water surface. A computer simulation study. / Darvas, Mária; Gilányi, T.; Jedlovszky, P.

In: Journal of Physical Chemistry B, Vol. 114, No. 34, 02.09.2010, p. 10995-11001.

Research output: Contribution to journalArticle

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