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Title: Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5024552· OSTI ID:1543277
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Stanford Univ., Stanford, CA (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
+ Show Author Affiliations

Grate and co-workers at Pacific Northwest National Laboratory recently developed high information content triazine-based sequence-defined polymers that are robust by not having hydrolyzable bonds and can encode structure and functionality by having various side chains. Through molecular dynamics (MD) simulations, the triazine polymers have been shown to form particular sequential stacks, have stable backbone-backbone interactions through hydrogen bonding and π–π interactions, and conserve their cis/trans conformations throughout the simulation. However, we do not know the effects of having different side chains and backbone structures on the entire conformation and whether the cis or trans conformation is more stable for the triazine polymers. For this reason, we investigate the role of non-covalent interactions for different side chains and backbone structures on the conformation and assembly of triazine polymers in MD simulations. Since there is a high energy barrier associated with the cis-trans isomerization, we use replica exchange molecular dynamics (REMD) to sample various conformations of triazine hexamers. To obtain rates and intermediate conformations, we use the recently developed concurrent adaptive sampling (CAS) algorithm for dimers of triazine trimers. Here, we found that the hydrogen bonding ability of the backbone structure is critical for the triazine polymers to self-assemble into nanorod-like structures, rather than that of the side chains, which can help researchers design more robust materials.

Research Organization:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC05-76RL01830
OSTI ID:
1543277
Alternate ID(s):
OSTI ID: 1458796
Report Number(s):
PNNL-SA-132292
Journal Information:
Journal of Chemical Physics, Vol. 149, Issue 7; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

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Cited By (1)

Erratum: “Investigating the role of non-covalent interactions in conformation and assembly of triazine-based sequence-defined polymers” [J. Chem. Phys. 149, 072330 (2018)] journal May 2019

Figures / Tables (24)

FIG. 1(p. 4)figure FIG. 1
FIG. 2(p. 5)figure FIG. 2
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TABLE I(p. 7)table TABLE I
TABLE II(p. 8)table TABLE II
FIG. 5(p. 9)figure FIG. 5
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TABLE III(p. 16)table TABLE III
FIG. 20(p. 17)figure FIG. 20
FIG. 21(p. 18)figure FIG. 21

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