Open Access
Scientific Reports, volume 9, issue 1, publication number 13052
Towards the realistic computer model of precipitation polymerization microgels
Publication type: Journal Article
Publication date: 2019-09-10
Multidisciplinary
Abstract
In this paper we propose a new method of coarse-grained computer simulations of the microgel formation in course of free radical precipitation polymerization. For the first time, we simulate the precipitation polymerization process from a dilute solution of initial components to a final microgel particle with coarse grained molecular dynamics, and compare it to the experimental data. We expect that our simulation studies of PNIPA-like microgels will be able to elucidate the subject of nucleation and growth kinetics and to describe in detail the network topology and structure. Performed computer simulations help to determine the characteristic phases of the growth process and show the necessity of prolongated synthesis for the formation of stable microgel particles. We demonstrate the important role of dangling ends in microgels, which occupy as much as 50% of its molecular mass and have previously unattended influence on the swelling behavior. The verification of the model is made by the comparison of collapse curves and structure factors between simulated and experimental systems, and high quality matching is achieved. This work could help to open new horizons in studies that require the knowledge of detailed and realistic structures of the microgel networks.
Citations by journals
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Journal of Colloid and Interface Science
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Journal of Colloid and Interface Science
4 publications, 14.81%
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Soft Matter
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Polymers
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Langmuir
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3 publications, 11.11%
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Macromolecules
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Macromolecules
2 publications, 7.41%
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Journal of Physical Chemistry B
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Journal of Physical Chemistry B
2 publications, 7.41%
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Chemistry Letters
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Chemistry Letters
1 publication, 3.7%
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Polymer
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Polymer
1 publication, 3.7%
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Journal of Physics: Conference Series
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Journal of Physics: Conference Series
1 publication, 3.7%
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Applied Surface Science Advances
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Applied Surface Science Advances
1 publication, 3.7%
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Advanced Functional Materials
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Advanced Functional Materials
1 publication, 3.7%
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ACS applied materials & interfaces
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ACS applied materials & interfaces
1 publication, 3.7%
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Chemical Society Reviews
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Chemical Society Reviews
1 publication, 3.7%
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Journal of Chemical Physics
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Journal of Chemical Physics
1 publication, 3.7%
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ACS Engineering Au
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ACS Engineering Au
1 publication, 3.7%
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Citations by publishers
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American Chemical Society (ACS)
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American Chemical Society (ACS)
9 publications, 33.33%
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Elsevier
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Elsevier
6 publications, 22.22%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
5 publications, 18.52%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
3 publications, 11.11%
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The Chemical Society of Japan
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The Chemical Society of Japan
1 publication, 3.7%
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IOP Publishing
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IOP Publishing
1 publication, 3.7%
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Wiley
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Wiley
1 publication, 3.7%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 3.7%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Rudyak V. et al. Towards the realistic computer model of precipitation polymerization microgels // Scientific Reports. 2019. Vol. 9. No. 1. 13052
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Rudyak V., Kozhunova E. Yu., Chertovich A. V. Towards the realistic computer model of precipitation polymerization microgels // Scientific Reports. 2019. Vol. 9. No. 1. 13052
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TY - JOUR
DO - 10.1038/s41598-019-49512-3
UR - https://doi.org/10.1038%2Fs41598-019-49512-3
TI - Towards the realistic computer model of precipitation polymerization microgels
T2 - Scientific Reports
AU - Rudyak, Vladimir
AU - Kozhunova, Elena Yu
AU - Chertovich, Alexander V
PY - 2019
DA - 2019/09/10 00:00:00
PB - Springer Nature
IS - 1
VL - 9
SN - 2045-2322
ER -
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@article{2019_Rudyak,
author = {Vladimir Rudyak and Elena Yu Kozhunova and Alexander V Chertovich},
title = {Towards the realistic computer model of precipitation polymerization microgels},
journal = {Scientific Reports},
year = {2019},
volume = {9},
publisher = {Springer Nature},
month = {sep},
url = {https://doi.org/10.1038%2Fs41598-019-49512-3},
number = {1},
doi = {10.1038/s41598-019-49512-3}
}