Relating Substitution to Single-Chain Conformation and Aggregation in Poly(p-phenylene Vinylene) Films

Nano Letters ◽  
2003 ◽  
Vol 3 (9) ◽  
pp. 1191-1196 ◽  
Author(s):  
M. Kemerink ◽  
J. K. J. van Duren ◽  
P. Jonkheijm ◽  
W. F. Pasveer ◽  
P. M. Koenraad ◽  
...  
Keyword(s):  
Chain Conformation ◽  
Phenylene Vinylene ◽  
Single Chain

Multiscale modeling of polymers closely coupled to Broad Q neutron scattering from NIMROD

2013 ◽  
Vol 1524 ◽  
Author(s):  
Thomas Gkourmpis ◽  
Daniel Lopez ◽  
Geoffrey R. Mitchell
Keyword(s):  
Structure Factor ◽  
Chain Structure ◽  
Distribution Functions ◽  
Chain Conformation ◽  
Coarse Grained ◽  
Lamellar Thickness ◽  
Single Chain ◽  
Crystal Unit Cell ◽  
Key Length ◽  
Using Data

ABSTRACTWe use data over an extended Q range from 0.01 to 100Å-1 from the recently commissioned NIMROD instrument at the ISIS pulsed neutron source to develop a multi-scale inverse modeling procedure which will provide insight in to the phase transformations of polymer systems. The first level of our procedure is atomistic and we use internal coordinates (bond length, bond angles and torsion angles) to define the polymer chain in full atomistic detail. Values were assigned to each internal coordinate within the chain using a stochastic Monte Carlo method in which the probabilities were drawn from distributions representing the possible range of values. Using this approach, random chain configurations could be rapidly built and the intrachain structure factor calculated utilizing a small set of parameters and compared with the experimental function. Parameters representing the probability distribution functions were systematically varied using a grid search to find the values which gave the best fit to the structure factor for Q > 3Å-1 in order to determine the details of the chain conformation in the molten phase. This process was repeated for data over the same extended Q range obtained at lower temperatures where the polymer was expected to crystallize. Polymers crystallize via chainfolded thin lamellae crystals. Such crystals give rise to an intense peak at Q ∼ 0.03Å-1. This scattering can be calculated using a lamellar stack model, coarse-grained from the single chain structure. We describe this approach using data obtained on the crystallization from the melt phase of perdeuterated polymers. The objective here is to follow the three key length scales; the chain folded lamellar thickness of ∼ 10nm, the crystal unit cell ∼ 1nm and the detail of the chain conformation is ∼ 0.1nm.

scholarly journals Single-chain conformation of carboxylated schizophyllan, a triple helical polysaccharide, in dilute alkaline aqueous solution

Polymer ◽  
2019 ◽  
Vol 185 ◽  
pp. 121944 ◽  
Author(s):  
Yu Tomofuji ◽  
Kazuto Yoshiba ◽  
Bjørn E. Christensen ◽  
Ken Terao
Keyword(s):  
Aqueous Solution ◽  
Chain Conformation ◽  
Single Chain ◽  
Alkaline Aqueous Solution

Influence of Backbone Rigidness on Single Chain Conformation of Thiophene-Based Conjugated Polymers

2013 ◽  
Vol 117 (16) ◽  
pp. 4461-4467 ◽  
Author(s):  
Zhongjian Hu ◽  
Jianhua Liu ◽  
Lauren Simón-Bower ◽  
Lei Zhai ◽  
Andre J. Gesquiere
Keyword(s):  
Conjugated Polymers ◽  
Chain Conformation ◽  
Single Chain

Thermochromism of a Poly(phenylene vinylene): Untangling the Roles of Polymer Aggregate and Chain Conformation

2009 ◽  
Vol 113 (50) ◽  
pp. 16110-16117 ◽  
Author(s):  
Chun-Chih Wang ◽  
Yuan Gao ◽  
Andrew P. Shreve ◽  
Chang Zhong ◽  
Leeyih Wang ◽  
...  
Keyword(s):  
Chain Conformation ◽  
Phenylene Vinylene
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