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

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 copolyme...

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Published inRSC advances Vol. 8; no. 66; pp. 37866 - 37871
Main Authors Lee, Seung Min, Bond, Nicholas, Callaway, Connor, Clark, Benjamin, Farmer, Emily, Mallard, MacKensie, Jang, Seung Soon
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 12.11.2018
The Royal Society of Chemistry
Subjects
Block copolymers
Chemistry
Concentration gradient
Correlation analysis
Diffusion rate
Dynamic structural analysis
Micelles
NANOSCIENCE AND NANOTECHNOLOGY
Self-assembly
Simulation
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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. The structural variation of multicompartment micelles is investigated using a dissipative particle dynamics simulation method for nano-reactor application.
AbstractList 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. The structural variation of multicompartment micelles is investigated using a dissipative particle dynamics simulation method for nano-reactor application.
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.
Author Lee, Seung Min
Farmer, Emily
Jang, Seung Soon
Bond, Nicholas
Clark, Benjamin
Mallard, MacKensie
Callaway, Connor
AuthorAffiliation Institute for Electronics and Nanotechnology
Computational NanoBio Technology Laboratory
School of Materials Science and Engineering
Strategic Energy Institute
Parker H. Petit Institute for Bioengineering and Bioscience
Georgia Institute of Technology
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crossref_primary_10_1021_acsnano_0c05715
crossref_primary_10_1002_smll_202303066
crossref_primary_10_1021_acs_jpcb_2c02269
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Snippet The structural variation of multicompartment micelles is investigated using a dissipative particle dynamics simulation method for nano-reactor application. It...
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SubjectTerms Block copolymers
Chemistry
Concentration gradient
Correlation analysis
Diffusion rate
Dynamic structural analysis
Micelles
NANOSCIENCE AND NANOTECHNOLOGY
Self-assembly
Simulation
Title Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants
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