Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor

doi:https://doi.org/10.1039/c5cp07100c

Title: Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor

Abstract

We investigate multicompartment micelles for nanoreactor applications, using the DPD simulation method to characterize the internal structure and the distribution of the reactant.

Authors:

Chun, Byeong Jae ^[1]; Fisher, Christina Clare ^[1];

^[1]

Georgia Institute of Technology, Atlanta, GA (United States)

Publication Date:: 2016-01-28

Research Org.:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1656967

Alternate Identifier(s):: OSTI ID: 1657068

Grant/Contract Number:: FG02-03ER15459; OCI-0910735

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP (Print)

Additional Journal Information:: Journal Volume: 18; Journal Issue: 8; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 77 NANOSCIENCE AND NANOTECHNOLOGY; 97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Hydrolytic kinetic resolution; multicompartment micelle; dissipative particle dynamics simulation; Flory-Huggins interaction parameter; Dissipative Particle Dynamics Simulation, Multicompartment Micelle, Nanoreactor

Citation Formats


                    Chun, Byeong Jae, Fisher, Christina Clare, and Jang, Seung Soon. Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor.  United States: N. p., 2016. 
        Web.  doi:10.1039/c5cp07100c.

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                    Chun, Byeong Jae, Fisher, Christina Clare, & Jang, Seung Soon. Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor.  United States.  https://doi.org/10.1039/c5cp07100c

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                    Chun, Byeong Jae, Fisher, Christina Clare, and Jang, Seung Soon. Thu .  
        "Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor".  United States.  https://doi.org/10.1039/c5cp07100c.  https://www.osti.gov/servlets/purl/1656967.

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@article{osti_1656967,

  title        = {Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor},

  author       = {Chun, Byeong Jae and Fisher, Christina Clare and Jang, Seung Soon},

  abstractNote = {We investigate multicompartment micelles for nanoreactor applications, using the DPD simulation method to characterize the internal structure and the distribution of the reactant.},

  doi          = {10.1039/c5cp07100c},

  url          = {https://www.osti.gov/biblio/1656967},
  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  issn         = {1463-9076},

  number       = 8,

  volume       = 18,

  place        = {United States},

  year         = {2016},

  month        = {1}

}

Copy to clipboard

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Works referencing / citing this record:

Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants
journal, January 2018

Lee, Seung Min; Bond, Nicholas; Callaway, Connor
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Title: Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor

Abstract

Citation Formats

Enzymatic Cascade Reactions inside Polymeric Nanocontainers: A Means to Combat Oxidative Stress journal, March 2011

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

Electrostatic interactions in dissipative particle dynamics—simulation of polyelectrolytes and anionic surfactants journal, June 2003

Nanoreactors for Polymerizations and Organic Reactions journal, February 2010

Microphase separation of star-diblock copolymer melts studied by dissipative particle dynamics simulation journal, April 2006

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

Phase behavior of amphiphilic polymers: A dissipative particles dynamics study journal, October 2004

Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules journal, April 2002

Computer Simulation of Cyclic Block Copolymer Microphase Separation journal, February 2005

Advances in nanoreactor technology using polymeric nanostructures journal, August 2013

Understanding Multicompartment Micelles Using Dissipative Particle Dynamics Simulation journal, February 2007

Solubilization and Controlled Release of a Hydrophobic Drug Using Novel Micelle-Forming ABC Triblock Copolymers journal, November 2003

Dynamic Simulations of Hard-Sphere Suspensions Under Steady Shear journal, January 1993

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

Core-Shell-Corona Micelles with a Responsive Shell journal, September 2001

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

Shape Transformations of Membrane Vesicles from Amphiphilic Triblock Copolymers: A Dissipative Particle Dynamics Simulation Study journal, April 2009

Aldol reactions catalyzed by l-proline functionalized polymeric nanoreactors in water journal, January 2012

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

Multicompartment Particle Assemblies for Bioinspired Encapsulated Reactions journal, October 2011

Dissipative Particle Dynamics Simulations of Polymer Chains: Scaling Laws and Shearing Response Compared to DNA Experiments journal, August 2005

l -Proline Functionalized Polymers Prepared by RAFT Polymerization and Their Assemblies as Supported Organocatalysts journal, September 2011

Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors journal, January 2004

Selective and Responsive Nanoreactors journal, March 2011

Poly(norbornene) block copolymer-based shell cross-linked micelles with Co(iii)–salen cores journal, January 2011

Dissipative Particle Dynamics Simulation of Microphase Separation and Properties of Linear-Dendritic Diblock Copolymer Melts under Steady Shear Flow journal, December 2005

Preparation and Performance of Pd Particles Encapsulated in Block Copolymer Nanospheres as a Hydrogenation Catalyst journal, December 2000

Cooperative Self-Assembly of Nanoparticle Mixtures in Lamellar Diblock Copolymers: A Dissipative Particle Dynamics Study journal, March 2006

Solubility parameters journal, December 1975

Flow Control by Smart Nanofluidic Channels: A Dissipative Particle Dynamics Simulation journal, August 2006

Characterization of molecular association of poly(2-oxazoline)s-based micelles with various epoxides and diols via the Flory–Huggins theory: a molecular dynamics simulation approach journal, January 2015

SOD Antioxidant Nanoreactors: Influence of Block Copolymer Composition on the Nanoreactor Efficiency: SOD Antioxidant Nanoreactors: Influence of Block … journal, January 2010

Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants journal, January 2018

Compatibility studies between an amphiphilic pH-sensitive polymer and hydrophobic drug using multiscale simulations journal, January 2016

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

Enzymatic Cascade Reactions inside Polymeric Nanocontainers: A Means to Combat Oxidative Stress
journal, March 2011

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

Electrostatic interactions in dissipative particle dynamics—simulation of polyelectrolytes and anionic surfactants
journal, June 2003

Nanoreactors for Polymerizations and Organic Reactions
journal, February 2010

Microphase separation of star-diblock copolymer melts studied by dissipative particle dynamics simulation
journal, April 2006

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

Phase behavior of amphiphilic polymers: A dissipative particles dynamics study
journal, October 2004

Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules
journal, April 2002

Computer Simulation of Cyclic Block Copolymer Microphase Separation
journal, February 2005

Advances in nanoreactor technology using polymeric nanostructures
journal, August 2013

Understanding Multicompartment Micelles Using Dissipative Particle Dynamics Simulation
journal, February 2007

Solubilization and Controlled Release of a Hydrophobic Drug Using Novel Micelle-Forming ABC Triblock Copolymers
journal, November 2003

Dynamic Simulations of Hard-Sphere Suspensions Under Steady Shear
journal, January 1993

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

Core-Shell-Corona Micelles with a Responsive Shell
journal, September 2001

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

Shape Transformations of Membrane Vesicles from Amphiphilic Triblock Copolymers: A Dissipative Particle Dynamics Simulation Study
journal, April 2009

Aldol reactions catalyzed by l-proline functionalized polymeric nanoreactors in water
journal, January 2012

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

Multicompartment Particle Assemblies for Bioinspired Encapsulated Reactions
journal, October 2011

Dissipative Particle Dynamics Simulations of Polymer Chains: Scaling Laws and Shearing Response Compared to DNA Experiments
journal, August 2005

l -Proline Functionalized Polymers Prepared by RAFT Polymerization and Their Assemblies as Supported Organocatalysts
journal, September 2011

Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors
journal, January 2004

Selective and Responsive Nanoreactors
journal, March 2011

Poly(norbornene) block copolymer-based shell cross-linked micelles with Co(iii)–salen cores
journal, January 2011

Dissipative Particle Dynamics Simulation of Microphase Separation and Properties of Linear-Dendritic Diblock Copolymer Melts under Steady Shear Flow
journal, December 2005

Preparation and Performance of Pd Particles Encapsulated in Block Copolymer Nanospheres as a Hydrogenation Catalyst
journal, December 2000

Cooperative Self-Assembly of Nanoparticle Mixtures in Lamellar Diblock Copolymers: A Dissipative Particle Dynamics Study
journal, March 2006

Solubility parameters
journal, December 1975

Flow Control by Smart Nanofluidic Channels: A Dissipative Particle Dynamics Simulation
journal, August 2006

Characterization of molecular association of poly(2-oxazoline)s-based micelles with various epoxides and diols via the Flory–Huggins theory: a molecular dynamics simulation approach
journal, January 2015

SOD Antioxidant Nanoreactors: Influence of Block Copolymer Composition on the Nanoreactor Efficiency: SOD Antioxidant Nanoreactors: Influence of Block …
journal, January 2010

Dissipative particle dynamics simulation of multicompartment micelle nanoreactor with channel for reactants
journal, January 2018

Compatibility studies between an amphiphilic pH-sensitive polymer and hydrophobic drug using multiscale simulations
journal, January 2016

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