Effect of stretching on the molecular conformation of oligo (ethylene oxide): a theoretical study

Details Effect of stretching on the molecular conformation of oligo (ethylene oxide): a theoretical study Effect of stretching on the molecular conformation of oligo (ethylene oxide): a theoretical study

Nov 1999

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1999njph....1...21k&link_type=abstract

New Journal of Physics, Volume 1, Issue 1, pp. 21 (1999).

Physics

2

Scientific paper

The force-extension measurements on simple poly(ethylene glycol) molecules by Oesterfelt et al in different solvents can be quantitatively explained based on ab initio quantum mechanical calculations of the potential energy surfaces of the polymer segments in vacuum and in the solvated form. The proper statistical mechanical calculations of the force-extension relation, both for isothermal-isochoric and isothermal-isobaric conditions (the latter appropriate to the experimental set-up), demonstrate, that in the low-force regime transitions from the amorphous to the helical conformers, and in the high-force regime stretching of the helical to the planar `all-trans' conformer occur. The presence of water affects all but the `all-trans' conformer by shortening and stiffening.

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