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  4. Dissipative particle dynamics simulations of tri-block co-polymer and water: Phase diagram validation and microstructure identification
 
research article

Dissipative particle dynamics simulations of tri-block co-polymer and water: Phase diagram validation and microstructure identification

Droghetti, Hermes
•
Pagonabarraga, Ignacio
•
Carbone, Paola
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November 14, 2018
Journal Of Chemical Physics

In this study, the phase diagram of Pluronic L64 and water is simulated via dissipative particle dynamics (DPD). The peculiar structures that form when the concentration varies from dilute to dense (i.e., spherical and rod-like micelles, hexagonal and lamellar phases, as well as reverse micelles) are recognized, and predictions are found to be in good agreement with experiments. A novel clustering algorithm is used to identify the structures formed, characterize them in terms of radius of gyration and aggregation number and cluster mass distributions. Non-equilibrium simulations are also performed, in order to predict how structures are affected by shear, both via qualitative and quantitative analyses. Despite the well-known scaling problem that results in unrealistic shear rates in real units, results show that non-Newtonian behaviors can be predicted by DPD and associated with variations of the observed microstructures. Published by AIP Publishing.

  • Details
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Type
research article
DOI
10.1063/1.5049641
Web of Science ID

WOS:000450214300018

Author(s)
Droghetti, Hermes
Pagonabarraga, Ignacio
Carbone, Paola
Asinari, Pietro
Marchisio, Daniele
Date Issued

2018-11-14

Published in
Journal Of Chemical Physics
Volume

149

Issue

18

Article Number

184903

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

aqueous-solution

•

dpd simulation

•

mesoscopic simulation

•

triblock copolymers

•

aggregation

•

surfactants

•

micelles

•

behavior

•

system

•

mixtures

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
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Available on Infoscience
December 13, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/152619
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