Macromolecular Theory and Simulations

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July 03, 2014

POLYOLEFINS: Catalytic Olefin Polymerization Process Modeling: Multi-Scale Approach and Modeling Guidelines for Micro-Scale/Kinetic Modeling

POLYOLEFINS: Catalytic Olefin Polymerization Process Modeling: Multi-Scale Approach and Modeling Guidelines for Micro-Scale/Kinetic Modeling

Vasileios Touloupidis

This work presents the basic framework for catalytic olefin polymerization kinetic modeling. It provides an insight for a better understanding of the kinetic models, offering the starter-kit tools for developing similar approaches in the complex but extremely interesting area of polymerization kinetic reaction engineering.

Macromol. React. Eng. DOI: 10.1002/mren.201300188

Other contributions to the article series on "Polyolefins - Catalyst and Process Innovations" can be found here.

July 03, 2014

Functional Polymers: Synthesis and Photovoltaic Properties of New Multifused Anthradithiophene-Based Narrow-Bandgap D-A Copolymers

Functional Polymers: Synthesis and Photovoltaic Properties of New Multifused Anthradithiophene-Based Narrow-Bandgap D-A Copolymers

Qi-Da Liu, Rui-Xiang Peng, Shao-Jie Chen, Ling Ai, She-Yu Wang, Zhi-Yang Liu and Zi-Yi Ge*

Three structurally novel anthradi­thiophene-based donor-acceptor (D-A) copolymers are synthesized and used to fabricate polymer solar cells. Under identical post-processing conditions, the power conversion efficiency (PCE) of inverted polymer solar cell (PSC) devices is over two times higher than in corresponding conventional devices. The improved efficiencies for inverted devices are due to the close energy alignment between the work function of the MoO3 and the highest occupied molecular orbital (HOMO) energy levels of the copolymers.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400119

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

June 23, 2014

POLYOLEFINS: Kinetics and Growth of Polyethylene Nanofibrils over Metallocene Catalyst Supported on Flat Silica and Spherical

POLYOLEFINS: Kinetics and Growth of Polyethylene Nanofibrils over Metallocene Catalyst Supported on Flat Silica and Spherical

Sang Yool Lee and Kyu Yong Choi*

A catalyst loaded flat silica surface is deposited with methylaluminoxane (MAO) and a rac-Et(indenyl)2ZrCl2 catalyst. The polymer grows as nanofibrils of about 30-45 nm diameter. Some MAO clusters are formed and catalytic sites are concentrated in these clusters. The flat silica supported catalyst exhibit highest catalytic activity.

Macromol. React. Eng. DOI: 10.1002/mren.201400018

Other contributions to the article series on "Polyolefins - Catalyst and Process Innovations" can be found here.

June 18, 2014

NEW TECHNOLOGIES: Bulk Crosslinking Copolymerization: Comparison of Different Modeling Approaches

NEW TECHNOLOGIES: Bulk Crosslinking Copolymerization: Comparison of Different Modeling Approaches

Stefano Lazzari, Shaghayegh Hamzehlou, Yuri Reyes, Jose Ramon Leiza, Mário Rui P. F. N. Costa, Rolando C. S. Dias and Giuseppe Storti*

The present paper compares the predictions of different modeling approaches on a bulk crosslinking copolymerization scheme. Models based on average properties match the predictions of more detailed models in terms of average predictions, but not for chain length distributions. As a result, guidelines for the most-suitable usage of such models are provided.

Macromol. React. Eng. DOI: 10.1002/mren.201400005

Other contributions to the article series on new technologies in polymer reaction engineering can be found here.

June 03, 2014

Functional Polymers: Optical and Electroluminescent Studies of White-Light-Emitting Copolymers Based on Poly(9,9-dioctylfluorene) and Fluorenone Derivatives

Functional Polymers: Optical and Electroluminescent Studies of White-Light-Emitting Copolymers Based on Poly(9,9-dioctylfluorene) and Fluorenone Derivatives

Hua Wang,* Junli Yang, Jing Sun, Yang Xu, Yuling Wu, Qingcheng Dong, Wai-Yeung Wong,* Yuying Hao, Xinwen Zhang and Hua Li

A class of white-light-emitting copolymers based on polyfluorene is synthesized, in which 2,7-di-(2-thienyl)-9-fluorenone (DTFO) is introduced as the orange-emitting unit. It can be used in white-light organic light-emitting diodes with a single light-emitting layer. The color of the white light can be tuned by changing the content of DTFO.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400070

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

May 26, 2014

TREND: Polymers for Luminescent Sensing Applications

TREND: Polymers for Luminescent Sensing Applications

Hyungwoo Kim, Youngdo Kim andJi Young Chang*

Polymers are widely used for chemical sensing applications, as a receptor or as a signal transducer. Fluorescent conjugated polymers are extensively studied for sig­naling. Molecularly imprinted polymers are artificial receptors fabricated using the molecular-imprinting technique. In this article, the recent developments on luminescent polymeric sensors are briefly summarized.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400128

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

May 16, 2014

Functional Polymers: 4,5-Ethylene-2,7-Carbazole-Based Medium-Bandgap Conjugated Polymers with Low-Lying HOMO Levels Toward

Functional Polymers: 4,5-Ethylene-2,7-Carbazole-Based Medium-Bandgap Conjugated Polymers with Low-Lying HOMO Levels Toward

Jiangman Sun, Yongxiang Zhu, Xiaofeng Xu, Chen Zhang, Junwu Chen, Hongzheng Chen and Yong Cao

D-A conjugated polymers of 4,5-ethylene-2,7-dithienyl carbazole and 5,6-dialkoxy-2,1,3-benzothiadiazoles possess deep highest occupied molecular orbital (HOMO) levels around -5.45 eV and medium bandgaps of about 1.94 eV. Their polymer solar cells show a high Voc of 0.95 V and good power conversion efficiency (PCE) up to 5.91%, which is promising as a front cell for harvesting the shorter-wavelength band of solar radiation in a tandem solar cell.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400001

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

April 17, 2014

TALENT: The Renaissance of Side-Chain Ferrocene-Containing Polymers: Scope and Limitations of Vinylferrocene and Ferrocenyl Methacrylates

TALENT: The Renaissance of Side-Chain Ferrocene-Containing Polymers: Scope and Limitations of Vinylferrocene and Ferrocenyl Methacrylates

Markus Gallei

The combination of metals and polymers is an intensively explored field for the formation of so-called next-generation materials. Metal-containing polymers featuring the ferrocene motif in the side chain, such as poly(vinylferrocene) and poly(ferrocenyl methacrylates), have been known for a long time but, due to recent synthetic efforts, the first steps toward fruitful applications have only been investigated in the last few years.

Macromol. Chem. Phys., DOI: 10.1002/macp.201300762

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

April 09, 2014

TREND: "Heavy-Atom" Donor-Acceptor Conjugated Polymers

TREND: ''Heavy-Atom'' Donor-Acceptor Conjugated Polymers

Gregory L. Gibson and Dwight S. Seferos*

Donor-acceptor polymers containing "heavy" atoms below the first row of the periodic table are widely studied with an eye to organic electronics. These polymers demonstrate desirable optical and electronic properties, including high charge-carrier mobility. This article elucidates trends in heavy-atom polymer structure–property relationships by examining single atom substitutions in select donor–acceptor architectures.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400042

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

April 07, 2014

TALENT: Composing Well-Defined Stimulus-Responsive Materials Through Postpolymerization Modification Reactions

TALENT: Composing Well-Defined Stimulus-Responsive Materials Through Postpolymerization Modification Reactions

Peter J. Roth

Choosing the right building blocks is the key to designing novel smart materials. This article combines theoretical fundamentals of different types of stimulus-responsiveness, emphasizing lower and upper critical solution temperature (LCST and UCST) behavior, with a range of illustrations of postpolymerization modification reactions in order to provide guidance on how to compose well-defined smart polymers with tailored properties.

Macromol. Chem. Phys., DOI: 10.1002/macp.201400073

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

April 07, 2014

TALENT: Two Non-covalent Methods to Decorate Nanoparticles with Block Copolymers

TALENT: Two Non-covalent Methods to Decorate Nanoparticles with Block Copolymers

Christophe Schatz

Two novel approaches of particle functionalization with block copolymers are introduced. The first method is based on the physical adsorption of a charged block copolymer with two adsorbing blocks. The second method consists of self-assembling a bilayer of amphiphilic block copolymer at the particle surface through a change of solvent polarity.

Macromol. Chem. Phys., DOI: 10.1002/macp.201300756

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

April 07, 2014

TREND: Polysaccharide Biocatalysis: From Synthesizing Carbohydrate Standards to Establishing Characterization Methods

TREND: Polysaccharide Biocatalysis: From Synthesizing Carbohydrate Standards to Establishing Characterization Methods

Jelena Ciric, Dejan M. Petrovic and Katja Loos*

In vitro enzymatic synthesis is the future for polysaccharide production. By synthesizing and characterizing various polysaccharides with complicated structures, they are understood better and a much closer understanding of nature is reached. The characterization of widely used natural carbohydrates, such as starch and cellulose, can be improved after a detailed analysis of their enzymatically synthesized analogs. An overview of both enzymatic synthesis and various characterization techniques of polysaccharides is presented in this article.

Macromol. Chem. Phys., DOI: 10.1002/macp.201300801

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

July 03, 2014
POLYOLEFINS: Catalytic Olefin Polymerization Process Modeling: Multi-Scale Approach and Modeling Guidelines for Micro-Scale/Kinetic Modeling

July 03, 2014
Functional Polymers: Synthesis and Photovoltaic Properties of New Multifused Anthradithiophene-Based Narrow-Bandgap D-A Copolymers

June 23, 2014
POLYOLEFINS: Kinetics and Growth of Polyethylene Nanofibrils over Metallocene Catalyst Supported on Flat Silica and Spherical

June 18, 2014
NEW TECHNOLOGIES: Bulk Crosslinking Copolymerization: Comparison of Different Modeling Approaches

June 03, 2014
Functional Polymers: Optical and Electroluminescent Studies of White-Light-Emitting Copolymers Based on Poly(9,9-dioctylfluorene) and Fluorenone Derivatives

May 26, 2014
TREND: Polymers for Luminescent Sensing Applications

May 16, 2014
Functional Polymers: 4,5-Ethylene-2,7-Carbazole-Based Medium-Bandgap Conjugated Polymers with Low-Lying HOMO Levels Toward

April 17, 2014
TALENT: The Renaissance of Side-Chain Ferrocene-Containing Polymers: Scope and Limitations of Vinylferrocene and Ferrocenyl Methacrylates

April 09, 2014
TREND: "Heavy-Atom" Donor-Acceptor Conjugated Polymers

April 07, 2014
TALENT: Composing Well-Defined Stimulus-Responsive Materials Through Postpolymerization Modification Reactions

April 07, 2014
TALENT: Two Non-covalent Methods to Decorate Nanoparticles with Block Copolymers

April 07, 2014
TREND: Polysaccharide Biocatalysis: From Synthesizing Carbohydrate Standards to Establishing Characterization Methods

April 07, 2014
TREND: Recent Trends and Future Outlooks in the Field of Clay-Containing Polymer Nanocomposites

April 07, 2014
Functional Polymers: Synthesis and Photovoltaic Properties of a D–A Copolymer Based on the 2,3-Di(5-hexylthio­phen-2-yl)quinoxaline Acceptor Unit

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

June 23, 2010
POLYMER DESIGN: Describing the Structure of a Randomly Hyperbranched Polymer

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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