Macromolecular Theory and Simulations

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January 21, 2015

TREND: Polymers and Ionic Liquids: A Successful Wedding

TREND: Polymers and Ionic Liquids: A Successful Wedding

Sébastien Livi,* Jannick Duchet-Rumeau, Jean-François Gérard, Thi Nhan Pham4

Different pathways for development of nanostructured and advanced materials are summarized, based on the use of ionic liquids (ILs) as multifunctional agents of polymer matrices. The true potential of ILs in the design of new polymeric materials with unprecedented mechanical per­formance, thermal stability, and barrier properties is highlighted.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400425

More information on the invited Talent, Trend, and Highlight articles in Macromolecular Chemistry and Physics can be found here.

November 11, 2014

TREND: Benzothiadiazole-Containing Conjugated Polyelectrolytes for Biological Sensing and Imaging

TREND: Benzothiadiazole-Containing Conjugated Polyelectrolytes for Biological Sensing and Imaging

Ruoyu Zhan*, Bin Liu*

This article summarizes the recent advances of benzothiadiazole (BT)-containing conjugated polyelectrolytes (CPEs) for biological sensing and imaging. After a brief introduction of the molecular design principles, the application of linear BT-containing CPEs as multicolor or light-up probes for visual sensing of biomolecules is reviewed. Then, linear, grafted, and hyperbranched BT-containing CPEs that can self-assemble into nanoparticles or have intrinsic 3D structures for in vitro and in vivo imaging are summarized. The future outlook of BT-containing CPEs for biomedical applications is also discussed at the end.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400408

More information on the invited Talent, Trend, and Highlight articles in Macromolecular Chemistry and Physics can be found here.

November 05, 2014

Functional Polymers: Improvement in Power Conversion Efficiency and Performance of P3HT/PCBM Solar Cells Using Dithiafulvalene-Based π-Conjugated Oligomers

Functional Polymers: Improvement in Power Conversion Efficiency and Performance of P3HT/PCBM Solar Cells Using Dithiafulvalene-Based π-Conjugated Oligomers

Po-Chih Yang,* Hua-Wen Wen, Cheng-Chieh Huang, Zheng-Huie Yang, Hung-Lun Liao

Three dithiafulvalene (DTF)-based oligomers as a dopant for poly(3-hexylthiophene) P3HT/[6,6]-phenyl-C61butyric acid methyl ester (PCBM) solar cells are developed by incorporating a π-conjugated DTF unit that serves as an electron-rich donor in the main chain. Using poly[2-(9H-fluoren-9-ylidene)-4,5-bis(hexylthio)-1,3-dithiole-ran-(2,1,3-benzothiadiazole)] (PTBT) as a dopant in bulk-heterojunction (BHJ) solar cells improves the charge-carrier mobilities, the open-circuit voltage, and the stability of the devices.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400307

Other contributions to the special series on functional polymers can be found here.

November 05, 2014

TREND: The Interaction Between Amphiphilic Polymer Materials and Guest Molecules: Selective Adsorption and Its Related Applications

TREND: The Interaction Between Amphiphilic Polymer Materials and Guest Molecules: Selective Adsorption and Its Related Applications

Bing Yu, Xuesong Jiang,* Jie Yin

Amphiphilic polymer materials possess selective adsorption to guest molecules, such as dyes, drugs, proteins, and other biomolecules, which is beneficial for their application in the separation, temporally controlled release, and patterning of guest molecules

Macromol. Chem. Phys., DOI: 10.1002/macp.201400389

More information on the invited Talent, Trend, and Highlight articles in Macromolecular Chemistry and Physics can be found here.

November 05, 2014

TALENT: Toughening Polylactide with Phase-Separating Complex Copolymer Architectures

TALENT: Toughening Polylactide with Phase-Separating Complex Copolymer Architectures

William M. Gramlich

Block and graft copolymers of polylactide (PLA) and a rubbery polymer can create nanometer-scale phase separation that leads to tough plastics, but past work has relied on a non-sustainable rubbery material. Through novel chemistry and copolymerizations, graft copolymers of sustainable polyisoprene and PLA can create a fully sustainable nanometer-scale phase-separated plastic.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400350

More information on the invited Talent, Trend, and Highlight articles in Macromolecular Chemistry and Physics can be found here.

November 05, 2014

TALENT: Effect and Evolution of Nanostructural Complexity in Sensitive Polymer Gels

TALENT: Effect and Evolution of Nanostructural Complexity in Sensitive Polymer Gels

Sebastian Seiffert

Sensitive and supramolecular polymer gels can be selectively swollen and deswollen or gelled and degelled in response to external stimulation; to truly benefit from this ability, the impact of nanometer-scale structural heterogeneity in the constituent polymer networks must be understood and accounted for in materials design.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400410

More information on the invited Talent, Trend, and Highlight articles in Macromolecular Chemistry and Physics can be found here.

March 21, 2011

POLYMER DESIGN: Kinetic Modeling as a Tool to Understand and Improve the Nitroxide Mediated Polymerization of Styrene

POLYMER DESIGN: Kinetic Modeling as a Tool to Understand and Improve the Nitroxide Mediated Polymerization of Styrene

Lien Bentein, Dagmar R. D'hooge, Marie-Françoise Reyniers,* Guy B. Marin

Detailed kinetic simulations, systematically accounting for diffusional limitations, for SG1 and TEMPO mediated bulk polymerization of styrene reveal the importance of transfer reactions on the polymer properties. Simulations indicate that careful control of the polymerization conditions can succeed in suppressing transfer reactions and allows obtaining an important improvement of average chain length, polydispersity index, and end-group functionality.

Macromol. Theory Simul. DOI: 10.1002/mats.201000081

September 07, 2010

POLYMER DESIGN: Kinetic Simulations of Atom Transfer Radical Polymerization (ATRP) in Light of Chain Length Dependent Termination

POLYMER DESIGN: Kinetic Simulations of Atom Transfer Radical Polymerization (ATRP) in Light of Chain Length Dependent Termination

Geoffrey Johnston-Hall, Michael J. Monteiro*

Kinetic simulations using the composite kt model allows a better understanding of the effects of the persistent radical affecting ATRP or for that matter any activation-deactivation system. It also provides a better fit to experimental data in either bulk or solution conditions for ATRP polymerizations carried out at 110°C. The PRE controls the molecular weight distribution, exemplified by a linear increase in Mn with conversion and a low PDI.

Macromol. Theory Simul. DOI: 10.1002/mats.201000023

December 22, 2009

POLYMER DESIGN: Kinetic Simulations of Reversible Chain Transfer Catalyzed Polymerization (RTCP): Guidelines to Optimum Molecular Weight Control

POLYMER DESIGN: Kinetic Simulations of Reversible Chain Transfer Catalyzed Polymerization (RTCP): Guidelines to Optimum Molecular Weight Control

Philipp Vana,* Atsushi Goto*

Compartmentalization and nitroxide partitioning in nitroxide-mediated radical polymerization in dispersed systems have been investigated by modeling and simulations. Compartmentalization comprises the segregation effect on termination and the confined space effect on deactivation. Under certain conditions, it is possible to obtain an improvement in both control and livingness.

Macromol. Theory Simul. DOI: 10.1002/mats.200900064

November 17, 2009

POLYMER DESIGN: Nitroxide-Mediated Radical Polymerization in Dispersed Systems: Compartmentalization and Nitroxide Partitioning

POLYMER DESIGN: Nitroxide-Mediated Radical Polymerization in Dispersed Systems: Compartmentalization and Nitroxide Partitioning

Per B. Zetterlund

Compartmentalization and nitroxide partitioning in NMP in dispersed systems have been investigated by modeling and simulations. Compartmentalization comprises the segregation effect on termination and the confined space effect on deactivation. Under certain conditions, it is possible to obtain an improvement in both control and livingness. The particle size threshold for compartmentalization, decreases with any system change that leads to a decrease in the number of propagating radicals and/or nitroxides per particle, and vice versa. There is direct competition between the confined space effect on deactivation and nitroxide exit-the more water-soluble the nitroxide, the weaker the confined space effect. Nitroxide partitioning leads to an increase in polymerization rate and loss in control/livingness.

Macromol. Theory Simul. DOI: 10.1002/mats.200900051

October 12, 2009

POLYMER DESIGN: Quantum-Chemical Modeling of Free-Radical Polymerization

POLYMER DESIGN: Quantum-Chemical Modeling of Free-Radical Polymerization

Michelle L. Coote

This article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current best-practice methodology for obtaining chemically accurate calculations. The scope and limitations of computational chemistry for this field are also discussed, and some of its leading applications in the areas of ab initio kinetic modeling and computer-aided reagent design are highlighted

Macromol. Theory Simul. DOI: 10.1002/mats.200900050

September 24, 2009

POLYMER DESIGN: Optimum Reaction Conditions for the Synthesis of Macromonomers Via the High-Temperature Polymerization of Acrylates

POLYMER DESIGN: Optimum Reaction Conditions for the Synthesis of Macromonomers Via the High-Temperature Polymerization of Acrylates

Thomas Junkers*, Christopher Barner-Kowollik*

Macromonomers are valuable synthetic building blocks: They can be copolymerized with low molecular weight monomers to generate brush-like structures or serve as conjugation substrates in pericylic, metathesis, and thiolene reactions. Based on earlier reports on the facile high temperature formation of macromonomers from acrylates, a complex kinetic model is developed which accounts for the key reactions constituting the macromonomer formation process. On the basis of the kinetic model, the important rate coefficients governing acrylate polymerization (e.g., -scission and termination rate coefficients of midchain radicals, backbiting and intramolecular chain transfer rate coefficients) as well as the reaction conditions (e.g., initial monomer concentration, reaction temperature, radical flux) are systematically varied and their influence on the synthetic success is critically evaluated. The systematic coefficient variation reveals that there exist optimum reaction conditions under which the high temperature macromonomers formation may be conducted with maximum success. The present study provides a concise summary of these conditions.

Macromol. Theory Simul. DOI: 10.1002/mats.200900025

January 21, 2015
TREND: Polymers and Ionic Liquids: A Successful Wedding

November 11, 2014
TREND: Benzothiadiazole-Containing Conjugated Polyelectrolytes for Biological Sensing and Imaging

November 05, 2014
Functional Polymers: Improvement in Power Conversion Efficiency and Performance of P3HT/PCBM Solar Cells Using Dithiafulvalene-Based π-Conjugated Oligomers

November 05, 2014
TREND: The Interaction Between Amphiphilic Polymer Materials and Guest Molecules: Selective Adsorption and Its Related Applications

November 05, 2014
TALENT: Toughening Polylactide with Phase-Separating Complex Copolymer Architectures

November 05, 2014
TALENT: Effect and Evolution of Nanostructural Complexity in Sensitive Polymer Gels

March 21, 2011
POLYMER DESIGN: Kinetic Modeling as a Tool to Understand and Improve the Nitroxide Mediated Polymerization of Styrene

September 07, 2010
POLYMER DESIGN: Kinetic Simulations of Atom Transfer Radical Polymerization (ATRP) in Light of Chain Length Dependent Termination

December 22, 2009
POLYMER DESIGN: Kinetic Simulations of Reversible Chain Transfer Catalyzed Polymerization (RTCP): Guidelines to Optimum Molecular Weight Control

November 17, 2009
POLYMER DESIGN: Nitroxide-Mediated Radical Polymerization in Dispersed Systems: Compartmentalization and Nitroxide Partitioning

October 12, 2009
POLYMER DESIGN: Quantum-Chemical Modeling of Free-Radical Polymerization

September 24, 2009
POLYMER DESIGN: Optimum Reaction Conditions for the Synthesis of Macromonomers Via the High-Temperature Polymerization of Acrylates

September 16, 2009
POLYMER DESIGN: Kinetic Modeling of Nitroxide-Mediated Polymerization: Conditions for Living and Controlled Polymerization

September 15, 2009
POLYMER DESIGN: Special Article Series on 'Modeling for Polymer Design'

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