Macromolecular Theory and Simulations

Cover image for Vol. 25 Issue 4

Editor-in-Chief: Kirsten Severing, Editor: Stefan Spiegel

Online ISSN: 1521-3919

Associated Title(s): Macromolecular Chemistry and Physics, Macromolecular Materials and Engineering, Macromolecular Rapid Communications, Macromolecular Reaction Engineering

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May 25, 2016

TREND: Configuring Anion-Exchange Membranes for High Conductivity and Alkaline Stability by Using Cationic Polymers with Tailored Side Chains

TREND: Configuring Anion-Exchange Membranes for High Conductivity and Alkaline Stability by Using Cationic Polymers with Tailored Side Chains

Patric Jannasch,* Eva Annika Weiber

Polymeric anion-exchange membranes are crucial components in alkaline membrane fuel cells and other electrochemical energy systems. Recent results show that both OH conductivity and alkaline stability of these materials are significantly enhanced by introducing flexible and hydrolytically stable alkyl side chains in the macromolecular design. Here, the latest trends in this research area are briefly reviewed.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500481

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

May 25, 2016

TALENT: Molecular Polymer Brushes in Nanomedicine

TALENT: Molecular Polymer Brushes in Nanomedicine

Markus Müllner

Molecular polymer brushes present an emerging class of polymer nanostructures with the potential to address persevering problems in nanomedicine. Recent improvements in the synthesis of these polymeric architectures allowed the tailoring of sophisticated nanomaterials for applications in drug and gene delivery, as well as the design of new imaging probes and prototype nanomaterials

Macromol. Chem. Phys., DOI: 10.1002/macp.201600086

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

May 25, 2016

TALENT: Use of Shewanella oneidensis for Energy Conversion in Microbial Fuel Cells

TALENT: Use of Shewanella oneidensis for Energy Conversion in Microbial Fuel Cells

A. Belen Jorge,* Rachael Hazael

Exoelectrogens are able to transfer electrons outside the cell to oxidize chemicals anareoebically through extracellular electron transfer mechanisms. This allows them to function in microbial fuel cells. However, there are still limitations and open questions about electron transfer mechanisms and biofilm-electrode interactions before this technology can be fully implemented in the real world.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500477

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

May 03, 2016

TREND: Engineering of Tough Double Network Hydrogels

TREND: Engineering of Tough Double Network Hydrogels

Qiang Chen, Hong Chen, Lin Zhu, Jie Zheng*

Double network hydrogels (DN gels), consisting of two asymmetric, interpene­trating polymer networks, are considered as the toughest hydrogels. This Trend article summarizes the latest important findings of DN gels, covering new gel structures, functionalities, applications, and future perspectives.

Macromol. Chem. Phys., DOI: 10.1002/macp.201600038

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

April 28, 2016

TALENT: Polymeric Nanohybrids as a New Class of Therapeutic Biotransporters

TALENT: Polymeric Nanohybrids as a New Class of Therapeutic Biotransporters

Jonathan Whitlow, Settimio Pacelli, Arghya Paul*

Polymeric nanohybrids offer a useful platform to deliver drugs and genes in a selective and efficient manner. A variety of nanomaterials can be combined together with biomolecules in order to generate the next generation of biotransporters. This Talent article highlights the diverse innovative solutions in this direction with particular emphasis on the development of new biotransporters for drugs and gene delivery.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500464

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

April 05, 2016

TREND: Electrochemically Generated Thin Films of Microporous Polymer Networks: Synthesis, Properties, and Applications

TREND: Electrochemically Generated Thin Films of Microporous Polymer Networks: Synthesis, Properties, and Applications

TREND: Electrochemically Generated Thin Films of Microporous Polymer Networks: Synthesis, Properties, and Applications

Alex Palma-Cando, Ullrich Scherf*

Assembling electroactive tetrapods into microporousthin films. Microporous polymer films produced by electrochemical oxidative polymerization of multifunctional, rigid monomers can be applied in fields that have been until now not accessible for the corresponding chemically synthesized bulk materials, e.g., organic electronic devices. High intrinsic surface area combined with a smooth surface represents a unique synergy, best-suited for applications where high quality films are required.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500484

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

March 01, 2016

TREND: Configuring Anion-Exchange Membranes for High Conductivity and Alkaline Stability by Using Cationic Polymers with Tailored Side Chains

TREND: Configuring Anion-Exchange Membranes for High Conductivity and Alkaline Stability by Using Cationic Polymers with Tailored Side Chains

Patric Jannasch,* Eva Annika Weiber

Polymeric anion-exchange membranes are crucial components in alkaline membrane fuel cells and other electrochemical energy systems. Recent results show that both OH conductivity and alkaline stability of these materials are significantly enhanced by introducing flexible and hydrolytically stable alkyl side chains in the macromolecular design. Here, the latest trends in this research area are briefly reviewed.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500481

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

May 25, 2016
TREND: Configuring Anion-Exchange Membranes for High Conductivity and Alkaline Stability by Using Cationic Polymers with Tailored Side Chains

May 25, 2016
TALENT: Molecular Polymer Brushes in Nanomedicine

May 25, 2016
TALENT: Use of Shewanella oneidensis for Energy Conversion in Microbial Fuel Cells

May 03, 2016
TREND: Engineering of Tough Double Network Hydrogels

April 28, 2016
TALENT: Polymeric Nanohybrids as a New Class of Therapeutic Biotransporters

April 05, 2016
TREND: Electrochemically Generated Thin Films of Microporous Polymer Networks: Synthesis, Properties, and Applications

March 01, 2016
TREND: Configuring Anion-Exchange Membranes for High Conductivity and Alkaline Stability by Using Cationic Polymers with Tailored Side Chains

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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