کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5188963 | 1381173 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Improved simulation method for the calculation of the intrinsic viscosity of some dendrimer molecules
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A method previously proposed for calculating the radius of gyration and the intrinsic viscosity of dendrimers is modified to give a more accurate description of existing experimental data. The new method includes some features that were not previously considered, namely: (a) a correction term to take into account the contribution of individual friction beads, whose volumes are not negligible in comparison with the molecule size, (b) a realistic distribution of internal angles between successive beads that define branching points in the molecule, (c) a distribution of distances between branching points computed from molecular dynamics simulations of a small dendrimer with explicit solvent. Modification (a) alone is able to give a good description of the experimental results obtained for polypropylene-imide with a diaminobutane core in water, while the simultaneous use of the three modifications is needed to adequately describe the experimental data of monodendrons and tridendrons of polybenzylether in THF.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer - Volume 48, Issue 4, 9 February 2007, Pages 1155-1163
Journal: Polymer - Volume 48, Issue 4, 9 February 2007, Pages 1155-1163
نویسندگان
Esteban RodrÃguez, Juan J. Freire, G. del RÃo Echenique, J.G. Hernández Cifre, J. GarcÃa de la Torre,