Macromolecular Theory and Simulations

Cover image for Vol. 25 Issue 1

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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January 05, 2016

TALENT: Polymer and Particle Dynamics and Assembly in Varied Hydrodynamic Fields

TALENT: Polymer and Particle Dynamics and Assembly in Varied Hydrodynamic Fields

Eric D. Ruud, Nikolas A. Wilkinson, Cari S. Dutcher*

Polymer and particle dynamics and assembly play essential roles in both industrial and environmental aqueous processes. In this work, recent advancements in complex fluid dynamics and macromolecular assembly in varied hydrodynamic fields are highlighted, including viscoelastic (de)stabilization in Taylor–Couette flow, colloidal particle assembly in electrohydrodynamic flows, and polyelectrolyte–particle flocculation in turbulent flows.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500392

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

January 05, 2016

TALENT: Polymer Photocatalysts for Water Splitting: Insights from Computational Modeling

TALENT: Polymer Photocatalysts for Water Splitting: Insights from Computational Modeling

Pierre Guiglion, Cristina Butchosa, Martijn A. Zwijnenburg*

The ability of polymers to act as water splitting photocatalysts for the production of renewable hydrogen from water and sunlight is discussed based on insights from computational chemistry calculations. The role of exciton dissociation in these materials is considered, as well as the effect of oligomer length and the presence of heteroatoms on the photocatalytic activity.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500432

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

December 22, 2015

TALENT: Amphiphilic Hyperbranched Polymers: Synthesis and Host-Guest Supermolecular Coloring Application

TALENT: Amphiphilic Hyperbranched Polymers: Synthesis and Host-Guest Supermolecular Coloring Application

Yaochen Zheng, Aijin Tang, Zhulin Weng, Shengying Cai, Yu Jin, Zhengguo Gao, Chao Gao*

A novel amphiphilic hyperbranched poly(propargyl quaternary ammomium methacrylate)-co-polymethyl methacrylate is facilely synthesized via SCVP-RAFT polymerization and a sequential Menschutkin reaction. With a loose structure, tunable hydrophilic/hydrophobic segments, and strong interaction between binding site and guest molecule, it is used as an efficient dye-encapsulation additive and for common polymer coloring. The dyed polymer exhibits good uniformity, high transparency, and low dye release.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500321

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

December 22, 2015

TALENT: Side-Chain Amino-Acid-Derived Cationic Chiral Polymers by Controlled Radical Polymerization

TALENT: Side-Chain Amino-Acid-Derived Cationic Chiral Polymers by Controlled Radical Polymerization

Kamal Bauri, Saswati Ghosh Roy, Priyadarsi De*

The synthesis of amino acids incorporating different types of main-chain and side-chain polymers is presented in this article. Here, mainly the synthesis, properties, and applications of side-chain amino acid/peptide containing cationic chiral polymeric architectures and 3D gel networks made by reversible addition-fragmentation chain transfer polymerization are reviewed.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500271

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

December 17, 2015

TALENT: 2D or not 2D-Layered Functional (C, N) Materials "Beyond Silicon and Graphene"

TALENT: 2D or not 2D-Layered Functional (C, N) Materials ''Beyond Silicon and Graphene''

Michael J. Bojdys*

As of 2015, the number of mobile phone subscriptions outstrips Earth's human population. Critical raw materials and silicon, won in energy intensive refinement, make up the electronics in all these devices. While graphene still has to deliver on its potential in electronic applications, the present study looks to 2D polymer materials that go beyond silicon and graphene.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500312

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

December 15, 2015

TALENT: Functional Materials Design through Hydrogel Encapsulation of Inorganic Nanoparticles: Recent Developments and Challenges

TALENT: Functional Materials Design through Hydrogel Encapsulation of Inorganic Nanoparticles: Recent Developments and Challenges

Matthias Karg*

Hydrogel encapsulation of inorganic nanoparticles is a powerful strategy to render nanoparticles with high colloidal stability, compatibility with different media, and to gain controlled interparticle distances upon particle assembly. 2D and 3D assembly of these particles allows access to new functional materials with applications in sensing, photovoltaics, lasing, and all-optical computing.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500334

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

December 15, 2015

TALENT: Brief Timelapse on Dendrimer Chemistry: Advances, Limitations, and Expectations

TALENT: Brief Timelapse on Dendrimer Chemistry: Advances, Limitations, and Expectations

Catia Ornelas*

Dendrimer timelapse demonstrates constant evolution in dendrimer chemistry enabling their application in nanomedicine, protein mimic, catalysis, light harvesting systems, and sensing. Increasing the variety of functionalities in dendrimers located at precise sites of the dendritic backbone result in versatile multifunctional nanomaterials that in the future might approach the conceptual nanobots.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500393

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

December 15, 2015

TALENT: Bioactive Nanofiber Matrices Functionalized with Fibronectin-Mimetic Peptides Driving the Alignment and Tubular Commitment of Adult Renal Stem Cells

TALENT: Bioactive Nanofiber Matrices Functionalized with Fibronectin-Mimetic Peptides Driving the Alignment and Tubular Commitment of Adult Renal Stem Cells

Anna G. Sciancalepore, Maria Moffa, Simonetta Carluccio, Luigi Romano, Giuseppe S. Netti, Clelia Prattichizzo, Dario Pisignano*

The design and realization of electrospun nanofibers coupled with a fibronectin-mimetic peptide is described. The effect of the scaffolds on the behavior of renal stem cells is analyzed. These bioactive fibers might be useful for the definition of new biomimetic platforms to effectively culture and commit renal stem cells, allowing confluent and functional cell layers to be generated which are analogous to the renal proximal tubule epithelium.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500370

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

December 15, 2015

TALENT: An Emerging Unified View of Dynamic Interphases in Polymers

TALENT: An Emerging Unified View of Dynamic Interphases in Polymers

David S. Simmons*

An emerging understanding of dynamic interphases in multiple classes of polymeric materials is described. Near-interface alterations in dynamics are controlled in large part by interfacial energy and the mismatch of high-frequency modulus across the interface, and alterations propagate into the material over a range controlled by the size of cooperative segmental rearrangements characteristic of these materials’ dynamics during glass formation.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500284

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

December 09, 2015

TALENT: Orchestrating Molecular Motion with Light - From Single (macro)Molecules to Materials

TALENT: Orchestrating Molecular Motion with Light - From Single (macro)Molecules to Materials

David Bléger*

The ability to optically control synthetic systems using photochromic compounds holds much promise for the fields of materials and life sciences. This article highlights recent advances in that direction including the optimization of azobenzene photoswitches and their integration into oligomers, polymers, and 3D frameworks.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500330

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

December 04, 2015

TALENT: Investigations in Fundamental and Applied Polymer Mechanochemistry

TALENT: Investigations in Fundamental and Applied Polymer Mechanochemistry

Michael B. Larsen, Andrew J. Boydston*

Mechanochemistry continues to experience tremendous growth over the past decade. Major emphasis focuses on molecular-level design to understand how functional groups and polymeric materials transduce mechanical input. Additionally, applications-oriented research holds promise for translating mechanoresponsive materials into real world devices. Described herein are some of our efforts to develop mechanophores and mechanoresponsive materials.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500292

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

December 03, 2015

TALENT: Fluorescent Unimolecular Conjugated Polymeric Micelles for Biological Applications

TALENT: Fluorescent Unimolecular Conjugated Polymeric Micelles for Biological Applications

Feng Qiu, Yu Huang, Xinyuan Zhu*

Unimolecular conjugated polymeric micelles, including wormlike copolymers and spherical copolymers, have been reviewed. The basic structure concepts, molecular design principles, synthesis strategies, and biological applications in the last ten years are introduced.

Macromol. Chem. Phys., DOI: 10.1002/macp.201500283

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

January 05, 2016
TALENT: Polymer and Particle Dynamics and Assembly in Varied Hydrodynamic Fields

January 05, 2016
TALENT: Polymer Photocatalysts for Water Splitting: Insights from Computational Modeling

December 22, 2015
TALENT: Amphiphilic Hyperbranched Polymers: Synthesis and Host-Guest Supermolecular Coloring Application

December 22, 2015
TALENT: Side-Chain Amino-Acid-Derived Cationic Chiral Polymers by Controlled Radical Polymerization

December 17, 2015
TALENT: 2D or not 2D-Layered Functional (C, N) Materials "Beyond Silicon and Graphene"

December 15, 2015
TALENT: Functional Materials Design through Hydrogel Encapsulation of Inorganic Nanoparticles: Recent Developments and Challenges

December 15, 2015
TALENT: Brief Timelapse on Dendrimer Chemistry: Advances, Limitations, and Expectations

December 15, 2015
TALENT: Bioactive Nanofiber Matrices Functionalized with Fibronectin-Mimetic Peptides Driving the Alignment and Tubular Commitment of Adult Renal Stem Cells

December 15, 2015
TALENT: An Emerging Unified View of Dynamic Interphases in Polymers

December 09, 2015
TALENT: Orchestrating Molecular Motion with Light - From Single (macro)Molecules to Materials

December 04, 2015
TALENT: Investigations in Fundamental and Applied Polymer Mechanochemistry

December 03, 2015
TALENT: Fluorescent Unimolecular Conjugated Polymeric Micelles for Biological Applications

November 25, 2015
TREND: Aqueous Polymer Self-Assembly Based on Cucurbit[n]uril-Mediated Host-Guest Interactions

November 24, 2015
TALENT: Just Antimicrobial is not Enough: Toward Bifunctional Polymer Surfaces with Dual Antimicrobial and Protein-Repellent Functionality

November 19, 2015
TREND: Recent Advances in Alkyne-Based Multicomponent Polymerizations

November 05, 2015
TREND: Dynamics of Biopolymers: Role of Hydration and Electrostatic Interactions

November 05, 2015
TALENT: Engineering Bioresponsive Hydrogels toward Healthcare Applications

November 05, 2015
TREND: Versatile Protein Nanogels Prepared by In Situ Polymerization

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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