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Title: Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants

Abstract

The structural variation of multicompartment micelles is investigated using a dissipative particle dynamics simulation method for nano-reactor application. It turns out that well-defined multicompartment micelles with channel structures can be generated through the self-assembly of triblock copolymers consisting of a hydrophilic (A), a lipophilic (B), and a fluorophobic (C) block arranged in a B–A–C sequence: The corona and core are formed by the hydrophilic A block and the fluorophilic C block, respectively while the channel between the aqueous phase and core is formed by the lipophilic B block and the core. By performing a set of simulations, it is confirmed that channel size can be controlled as a function of the block length ratios between blocks A and B. Furthermore, it is also confirmed that the reactants pass through such channels to reach the micelle core by analyzing the pair correlation functions. By monitoring the change of the number of reactants in the multicompartment micelle, it is revealed that the diffusion of reactants into the core is slowed down as the concentration gradient is decreased. This work provides mesoscopic insight for the formation of multicompartment micelles and transport of reactants for use in the design of micelles as nanoreactors.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1]; ORCiD logo [2]
  1. Georgia Inst. of Technology, Atlanta, GA (United States). Computational NanoBio Technology Lab., School of Materials Science and Engineering
  2. Georgia Inst. of Technology, Atlanta, GA (United States). Computational NanoBio Technology Lab., School of Materials Science and Engineering, Inst. for Electronics and Nanotechnology, Parker H. Petit Inst. for Bioengineering and Bioscience, and Strategic Energy Inst.
Publication Date:
Research Org.:
Georgia Inst. of Technology, Atlanta, GA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1481927
Alternate Identifier(s):
OSTI ID: 1499912
Grant/Contract Number:  
FG02-03ER15459
Resource Type:
Published Article
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 8; Journal Issue: 66; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Lee, Seung Min, Bond, Nicholas, Callaway, Connor, Clark, Benjamin, Farmer, Emily, Mallard, MacKensie, and Jang, Seung Soon. Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants. United States: N. p., 2018. Web. doi:10.1039/c8ra07023g.
Lee, Seung Min, Bond, Nicholas, Callaway, Connor, Clark, Benjamin, Farmer, Emily, Mallard, MacKensie, & Jang, Seung Soon. Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants. United States. doi:10.1039/c8ra07023g.
Lee, Seung Min, Bond, Nicholas, Callaway, Connor, Clark, Benjamin, Farmer, Emily, Mallard, MacKensie, and Jang, Seung Soon. Mon . "Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants". United States. doi:10.1039/c8ra07023g.
@article{osti_1481927,
title = {Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants},
author = {Lee, Seung Min and Bond, Nicholas and Callaway, Connor and Clark, Benjamin and Farmer, Emily and Mallard, MacKensie and Jang, Seung Soon},
abstractNote = {The structural variation of multicompartment micelles is investigated using a dissipative particle dynamics simulation method for nano-reactor application. It turns out that well-defined multicompartment micelles with channel structures can be generated through the self-assembly of triblock copolymers consisting of a hydrophilic (A), a lipophilic (B), and a fluorophobic (C) block arranged in a B–A–C sequence: The corona and core are formed by the hydrophilic A block and the fluorophilic C block, respectively while the channel between the aqueous phase and core is formed by the lipophilic B block and the core. By performing a set of simulations, it is confirmed that channel size can be controlled as a function of the block length ratios between blocks A and B. Furthermore, it is also confirmed that the reactants pass through such channels to reach the micelle core by analyzing the pair correlation functions. By monitoring the change of the number of reactants in the multicompartment micelle, it is revealed that the diffusion of reactants into the core is slowed down as the concentration gradient is decreased. This work provides mesoscopic insight for the formation of multicompartment micelles and transport of reactants for use in the design of micelles as nanoreactors.},
doi = {10.1039/c8ra07023g},
journal = {RSC Advances},
number = 66,
volume = 8,
place = {United States},
year = {2018},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/c8ra07023g

Figures / Tables:

Table 1 Table 1: Repulsion parameters a$ij$ between each pair of species in the DPD simulation system. Note that a$ij$ = 25.0 by definition19 [see eqn (4)]

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.