Macromolecular Theory and Simulations

Cover image for Vol. 23 Issue 7

News

RSS feeds: news | news + recent journal content.

August 26, 2014

POLYOLEFINS: Thermal Behavior of Polyethylene Reactor Alloys Polymerized by Ziegler-Natta/Late Transition Metal Hybrid Catalyst

POLYOLEFINS: Thermal Behavior of Polyethylene Reactor Alloys Polymerized by Ziegler-Natta/Late Transition Metal Hybrid Catalyst

Saeid Ahmadjo, Samaneh Dehghani, Gholam Hossein Zohuri, Gholam Reza Nejabat, Hamed Jafarian, Mostafa Ahmadi and Seyed Mohammad Mahdi Mortazavi*

Ziegler-Natta (ZN) and late transition metal (LTM) hybrid catalysts were synthesized and utilized in preparation of polyethylene (PE) reactor alloys. By changing reaction parameters, versatile thermal behavior from LTM-PE to ZN-PE could be obtained. The proposed method seems to be a promising approach for synthesis of tailor-made polyethylene in a single reactor.

Macromol. React. Eng. DOI: 10.1002/mren.201400024

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

August 07, 2014

POLYOLEFINS: Preparation of Nanocomposites of Polypropylene with Carbon Nanotubes via Masterbatches Produced by In Situ Polymerization and by Melt Extrusion

POLYOLEFINS: Preparation of Nanocomposites of Polypropylene with Carbon Nanotubes via Masterbatches Produced by In Situ Polymerization and by Melt Extrusion

Rafael S. Araujo, Renato J. B. Oliveira and Maria de Fátima V. Marques*

A new PP/multi-walled carbon nanotube (MWCNT) masterbatch is synthesized via in situ polymerization and compared with a masterbatch obtained by melt mixing. Both masterbatches are used for the realization of PP/MWCNT nanocomposites by mixing with a commercial PP in a extruder. It is shown that the use of the masterbatch synthesized in situ provides additional enhanced thermal stability and mechanical properties.

Macromol. React. Eng. DOI: 10.1002/mren.201400012

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

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.

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

June 23, 2010

POLYMER DESIGN: Describing the Structure of a Randomly Hyperbranched Polymer

POLYMER DESIGN: Describing the Structure of a Randomly Hyperbranched Polymer

Dominik Konkolewicz, Angus Gray-Weale, Sébastien Perrier*

A model for the structures of hyperbranched polymers is outlined, focusing on how physical considerations affect the properties of the polymer. This model can predict the structures of a wide variety of randomly hyperbranched polymers, in each case the polymer is made by random attachment of the units. The predictions of the model can be compared to experiments to test whether an experimental polymer is consistent with the hyperbranched structures predicted by the model.

Macromol. Theory Simul. DOI: 10.1002/mats.201000006

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

August 26, 2014
POLYOLEFINS: Thermal Behavior of Polyethylene Reactor Alloys Polymerized by Ziegler-Natta/Late Transition Metal Hybrid Catalyst

August 07, 2014
POLYOLEFINS: Preparation of Nanocomposites of Polypropylene with Carbon Nanotubes via Masterbatches Produced by In Situ Polymerization and by Melt Extrusion

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

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'

Archive

SEARCH

SEARCH BY CITATION