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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 [1]
  1. Computational NanoBio Technology Laboratory, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, USA
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:
Journal Article: Published Article
Journal Name:
RSC Advances
Additional Journal Information:
Journal Name: RSC Advances Journal Volume: 8 Journal Issue: 66; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
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 Kingdom: 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 Kingdom. https://doi.org/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 Kingdom. https://doi.org/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},
url = {https://www.osti.gov/biblio/1481927}, journal = {RSC Advances},
issn = {2046-2069},
number = 66,
volume = 8,
place = {United Kingdom},
year = {2018},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/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 definition 19 [see eqn (4)]

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Works referenced in this record:

Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics
journal, June 1992


Cross-linked block copolymer micelles: functional nanostructures of great potential and versatility
journal, January 2006


Multicompartment Micelles Formed by Self-Assembly of Linear ABC Triblock Copolymers in Aqueous Medium
journal, August 2005


Delivery of anticancer drug using pH-sensitive micelles from triblock copolymer MPEG-b-PBAE-b-PLA
journal, March 2018


Multicompartment Particle Assemblies for Bioinspired Encapsulated Reactions
journal, October 2011


Precise hierarchical self-assembly of multicompartment micelles
journal, January 2012


Nanoreactors for Polymerizations and Organic Reactions
journal, February 2010


A surprising system: polymeric nanoreactors containing a mimic with dual-enzyme activity
journal, January 2011


Statistical Mechanics of Dissipative Particle Dynamics
journal, May 1995


Molecular Modeling Approach to Determine the Flory-Huggins Interaction Parameter for Polymer Miscibility Analysis
journal, April 2018


Palladium nanoparticles stabilized in block-copolymer micelles for highly selective 2-butyne-1,4-diol partial hydrogenation
journal, March 2005


Selective and Responsive Nanoreactors
journal, March 2011


Polymeric Micelles with Mesoporous Cores
journal, September 2013


Advances in nanoreactor technology using polymeric nanostructures
journal, August 2013


Dissipative particle dynamics simulation study of poly(2-oxazoline)-based multicompartment micelle nanoreactor
journal, January 2016


Functionalized Organocatalytic Nanoreactors: Hydrophobic Pockets for Acylation Reactions in Water
journal, February 2012


Shell Cross-Linked Micelle-Based Nanoreactors for the Substrate-Selective Hydrolytic Kinetic Resolution of Epoxides
journal, September 2011


Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
journal, September 1997


Superparamagnetic Nanoparticle-Supported Catalysis of Suzuki Cross-Coupling Reactions
journal, May 2005


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