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Title: Conformation of ionizable poly Para phenylene ethynylene in dilute solutions

Abstract

The conformation of dinonyl poly para phenylene ethynylenes (PPEs) with carboxylate side chains, equilibrated in solvents of different quality is studied using molecular dynamics simulations. PPEs are of interest because of their tunable electro-optical properties, chemical diversity, and functionality which are essential in wide range of applications. The polymer conformation determines the conjugation length and their assembly mode and affects electro-optical properties which are critical in their current and potential uses. The current study investigates the effect of carboxylate fraction on PPEs side chains on the conformation of chains in the dilute limit, in solvents of different quality. The dinonyl PPE chains are modeled atomistically, where the solvents are modeled both implicitly and explicitly. Dinonyl PPEs maintained a stretched out conformation up to a carboxylate fraction f of 0.7 in all solvents studied. The nonyl side chains are extended and oriented away from the PPE backbone in toluene and in implicit good solvent whereas in water and implicit poor solvent, the nonyl side chains are collapsed towards the PPE backbone. Thus, rotation around the aromatic ring is fast and no long range correlations are seen within the backbone.

Authors:
 [1];  [1];  [1];  [2]
  1. Clemson Univ., Clemson, SC (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1238585
Report Number(s):
SAND-2015-7703J
Journal ID: ISSN 0887-6266; 603941; TRN: US1600396
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Polymer Science. Part B, Polymer Physics
Additional Journal Information:
Journal Volume: 54; Journal Issue: 5; Journal ID: ISSN 0887-6266
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; molecular simulations; luminescent polymers

Citation Formats

Wijesinghe, Sidath, Maskey, Sabina, Perahia, Dvora, and Grest, Gary S. Conformation of ionizable poly Para phenylene ethynylene in dilute solutions. United States: N. p., 2015. Web. doi:10.1002/polb.23949.
Wijesinghe, Sidath, Maskey, Sabina, Perahia, Dvora, & Grest, Gary S. Conformation of ionizable poly Para phenylene ethynylene in dilute solutions. United States. doi:10.1002/polb.23949.
Wijesinghe, Sidath, Maskey, Sabina, Perahia, Dvora, and Grest, Gary S. Tue . "Conformation of ionizable poly Para phenylene ethynylene in dilute solutions". United States. doi:10.1002/polb.23949. https://www.osti.gov/servlets/purl/1238585.
@article{osti_1238585,
title = {Conformation of ionizable poly Para phenylene ethynylene in dilute solutions},
author = {Wijesinghe, Sidath and Maskey, Sabina and Perahia, Dvora and Grest, Gary S.},
abstractNote = {The conformation of dinonyl poly para phenylene ethynylenes (PPEs) with carboxylate side chains, equilibrated in solvents of different quality is studied using molecular dynamics simulations. PPEs are of interest because of their tunable electro-optical properties, chemical diversity, and functionality which are essential in wide range of applications. The polymer conformation determines the conjugation length and their assembly mode and affects electro-optical properties which are critical in their current and potential uses. The current study investigates the effect of carboxylate fraction on PPEs side chains on the conformation of chains in the dilute limit, in solvents of different quality. The dinonyl PPE chains are modeled atomistically, where the solvents are modeled both implicitly and explicitly. Dinonyl PPEs maintained a stretched out conformation up to a carboxylate fraction f of 0.7 in all solvents studied. The nonyl side chains are extended and oriented away from the PPE backbone in toluene and in implicit good solvent whereas in water and implicit poor solvent, the nonyl side chains are collapsed towards the PPE backbone. Thus, rotation around the aromatic ring is fast and no long range correlations are seen within the backbone.},
doi = {10.1002/polb.23949},
journal = {Journal of Polymer Science. Part B, Polymer Physics},
number = 5,
volume = 54,
place = {United States},
year = {Tue Nov 03 00:00:00 EST 2015},
month = {Tue Nov 03 00:00:00 EST 2015}
}

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Cited by: 2 works
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