UNSPECIFIED. (2002) Hydrogen bonding and the conformations of poly(alkyl acrylamides). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124 (18). pp. 5206-5212. ISSN 0002-7863

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Abstract

The conformations of poly(alkyl acrylamide) oligomers in nonpolar solvents were studied using molecular dynamics techniques. Poly(methyl acrylamide) was found to collapse to a globule-like conformation at low temperatures; however, excluded volume effects inhibited the collapse of poly(octadecyl acrylamide). A high density of structured units, characterized by a trans-gauche-trans-trans-gauche-trans torsional sequence along the backbone, was noted in all simulations, Such units were found to create a particularly stable set of intramolecular hydrogen bonds. An oligomer constructed with these stable units was found to have significantly lower minimized energy than both the all-trans and the helical backbone conformations. The constructed conformation had lower Coulomb energy (more hydrogen bonds) than the all-trans conformation and lower dihedral energy (less backbone distortion) than the helical conformation. The propensity for poly(octadecyl acrylamide) to form hydrogen bonds introduced significant disorder into the orientation of the alkyl side chains, This disorder would inhibit crystallization and restrict the ability of such polymer's to form epitaxial seeds for nucleating paraffin crystals.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Journal or Publication Title:	JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Publisher:	AMER CHEMICAL SOC
ISSN:	0002-7863
Date:	8 May 2002
Volume:	124
Number:	18
Number of Pages:	7
Page Range:	pp. 5206-5212
Identification Number:	10.1021/ja025652x
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/10983

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