Helix formation in linear achiral dendronized polymers: A computer simulation study. Christopoulos, D., Terzis, A., Vanakaras, A., & Photinos, D. Journal of Chemical Physics, 2006.
Helix formation in linear achiral dendronized polymers: A computer simulation study [link]Paper  abstract   bibtex   
We present a molecular simulation study of the structure of linear dendronized polymers. We use excluded volume interactions in the context of a generic coarse grained molecular model whose geometrical parameters are tuned to represent a poly(paraphenylene) backbone with benzyl ether, Fŕchet-type dendrons. We apply Monte Carlo sampling in order to investigate the formation of packing-induced chiral structures along the polymer backbone of these chemically achiral systems. We find that helical structures can be formed, usually with defects consisting of domains with reversed helical handedness. Clear signs of helical arrangements of the dendrons begin to appear for dendritic generation g=4, while for g=5 these arrangements dominate and perfect helices can be observed as equilibrium structures obtained from certain types of starting configurations. © 2006 American Institute of Physics.
@article{christopoulos_helix_2006,
	title = {Helix formation in linear achiral dendronized polymers: {A} computer simulation study},
	volume = {125},
	shorttitle = {Helix formation in linear achiral dendronized polymers},
	url = {http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-33751559555&partnerID=40},
	abstract = {We present a molecular simulation study of the structure of linear dendronized polymers. We use excluded volume interactions in the context of a generic coarse grained molecular model whose geometrical parameters are tuned to represent a poly(paraphenylene) backbone with benzyl ether, Fŕchet-type dendrons. We apply Monte Carlo sampling in order to investigate the formation of packing-induced chiral structures along the polymer backbone of these chemically achiral systems. We find that helical structures can be formed, usually with defects consisting of domains with reversed helical handedness. Clear signs of helical arrangements of the dendrons begin to appear for dendritic generation g=4, while for g=5 these arrangements dominate and perfect helices can be observed as equilibrium structures obtained from certain types of starting configurations. © 2006 American Institute of Physics.},
	number = {20},
	urldate = {2009-01-31TZ},
	journal = {Journal of Chemical Physics},
	author = {Christopoulos, D.K. and Terzis, A.F. and Vanakaras, A.G. and Photinos, D.J.},
	year = {2006}
}
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