Macromolecular Theory and Simulations

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June 18, 2013

TALENT: Tailoring Cellulose Surfaces by Controlled Polymerization Methods

TALENT: Tailoring Cellulose Surfaces by Controlled Polymerization Methods

Anna Carlmark

To expand the utilization of cellulose beyond its traditional uses, it is necessary to modify the surface of the fibers. This paper summarizes the modification of cellulose by controlled polymerization methods such as ATRP, RAFT, ROP, and ROMP. The combination of the excellent properties of cellulose with functional polymers creates new materials of great potential in advanced material applications.

Macromol. Chem. Phys., DOI: 10.1002/macp.201300272

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

June 11, 2013

TREND: The Solvent in Physical Gelation: Polymers Versus Organogelators

TREND: The Solvent in Physical Gelation: Polymers Versus Organogelators

Debarshi Dasgupta, Jean-Michel Guenet*

A discussion of the gelation mechanisms involved in polymer thermoreversible gels and organogels is presented. The implication of the solvent as an active actor and not only a mere diluent is shown.

Macromol. Chem. Phys., DOI: 10.1002/macp.201300094

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

June 04, 2013

Functional Polymers: Benzo[1,2-b:4,5-b']dithiophene-alt-terthiophene Copolymers Containing Styryl-Triphenylamine Side Chains: Synthesis and Photovoltaic Performance Optimization with Fullerene Acceptors

Functional Polymers: Benzo[1,2-b:4,5-b']dithiophene-alt-terthiophene Copolymers Containing Styryl-Triphenylamine Side Chains: Synthesis and Photovoltaic Performance Optimization with Fullerene Acceptors

Xitian Wang, Zhi-Guo Zhang,* Wenli Tang, Suling Shen, Guo Liu, Dan Chi, Yongfang Li, Jizheng Wang

A new copolymer is designed and synthesized, and the photovoltaic performance is optimized with fullerene acceptors. The energy loss and the increase in the observed open-circuit voltages are quantitatively explained by the up-shifted lowest unoccupied molecular level of indene-C60 bisadduct (ICBA) and the reduced saturation current in the blends.

Macromol. Chem. Phys., DOI: 10.1002/macp.201300041

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

April 18, 2013

POLYOLEFINS: Controlling Polyolefin Properties by In-Reactor Blending: 3. Mechanical Properties

POLYOLEFINS: Controlling Polyolefin Properties by In-Reactor Blending: 3. Mechanical Properties

Martin Ruff,* Reinhold W. Lang, Christian Paulik

The effects of multi-stage (slurry) polymerization on mechanical properties of in-reactor blended UHMW-PE materials is presented, and it is shown that due to a controlled polymerized particle morphology, mechanical properties, such as impact properties can be regulated.

Macromol. React. Eng. DOI: 10.1002/mren.201200077

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

April 03, 2013

Functional Polymers: ZnII Bisterpyridine Metallopolymers: Improved Processability by the Introduction of Polymeric Side Chains

Functional Polymers: ZnII Bisterpyridine Metallopolymers: Improved Processability by the Introduction of Polymeric Side Chains

Andreas Wild, Anke Teichler, Christian von der Ehe, Andreas Winter, Martin D. Hager, Bing Yao, Baohua Zhang, Zhiyuan Xie, Wai-Yeung Wong,* Ulrich S. Schubert*

Tailoring of the optical and mechanical properties of bisterpyridine coordination polymers is enabled by the introduction of well-defined polymeric side chains. The resulting metallopolymers exhibit improved solubility and processability and can, therefore, easily be inkjet-printed. The photophysical properties of the so-produced homogeneous films are investigated and a proof-of-principle polymer light-emitting device can be constructed.

Macromol. Chem. Phys., DOI: 10.1002/macp.201300003

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

March 19, 2013

POLYOLEFINS: Analysis of Slurry-Phase Co-Polymerization of Ethylene and 1-Butene by Ziegler–Natta Catalysts Part 1: Experimental Activity Profiles

POLYOLEFINS: Analysis of Slurry-Phase Co-Polymerization of Ethylene and 1-Butene by Ziegler–Natta Catalysts Part 1: Experimental Activity Profiles

John T. McCoy, Joao B. P. Soares, Randhir Rawatlal*

The activity of Ziegler–Natta catalysts for ethylene polymerization is studied, and a method developed to extract meaningful kinetic parameters from experimental data. Four model parameters are required to reproduce polymerization rate profiles for a range of laboratory experimental conditions.

Macromol. React. Eng. DOI: 10.1002/mren.201200078

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

March 19, 2013

TALENT: Non-Natural Amino Acids for Protein Engineering and New Protein Chemistries

TALENT: Non-Natural Amino Acids for Protein Engineering and New Protein Chemistries

Inchan Kwon,* Sung In Lim

Two distinct strategies, residue-specific and site-specific incorporation, allow biosynthesis of a protein containing non-natural amino acids. Non-natural amino acids introduced into a protein can be used to manipulate spectral and catalytic properties of a protein and provide new protein chemistries for bioconjugation with versatile molecules.

Macromol. Chem. Phys., DOI: 10.1002/macp.201200710

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

February 07, 2013

TREND: MAPLE Deposition of Macromolecules

TREND: MAPLE Deposition of Macromolecules

Kimberly B. Shepard, Rodney D. Priestley*

Matrix-assisted pulsed laser evaporation (MAPLE) is used to deposit thin films of a vast range of macromolecules, including polymers, proteins, and composite materials. The numerous advantages of MAPLE are discussed, and recent reports of MAPLE-deposited films for electronic and medical applications are highlighted.

Macromol. Chem. Phys., DOI: 10.1002/macp.201200621

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

January 31, 2013

Functional Polymers: Morphology and Field-Effect Transistor Characteristics of Electrospun Nanofibers Prepared From Crystalline Poly(3-hexylthiophene) and Polyacrylate Blends

Functional Polymers: Morphology and Field-Effect Transistor Characteristics of Electrospun Nanofibers Prepared From Crystalline Poly(3-hexylthiophene) and Polyacrylate Blends

Chih-Chieh Chou, Hung-Chin Wu, Chih-Jung Lin, Ebrahim Ghelichkhani, Wen-Chang Chen*

Nanofiber field-effect transistors (FETs) based on crystalline poly(3-hexylthiophene) (P3HT) and poly(stearyl acrylates) (PSA) or poly(n-lauryl acrylate) (PnLA) blends are fabricated via coaxial electrospinning (ES). The maximum FET mobility is obtained for P3HT/PSA (1:0.2) blends. The crystalline PSA promotes the larger crystallinity of P3HT in the ES nanofibers, which subsequently leads to the observation of higher mobility and improves the air stability.

Macromol. Chem. Phys., DOI: 10.1002/macp.201200580

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

January 21, 2013

Functional Polymers: Accessing New DPP-Based Copolymers by Direct Heteroarylation Polymerization

Functional Polymers: Accessing New DPP-Based Copolymers by Direct Heteroarylation Polymerization

Jean-Rémi Pouliot, Lauren G. Mercier, Samuel Caron, Mario Leclerc*

The direct heteroarylation polymerization methodology was adapted for the diketopyrrolopyrrole moiety, giving rise to copolymers that were difficult to obtain from standard Stille or Suzuki couplings. These new low-bandgap polymers proved to be efficient electron-transporting materials enabling possible applications in all-plastic solar cells.

Macromol. Chem. Phys., DOI: 10.1002/macp.201200573

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

January 21, 2013

Functional Polymers: Thermochromic and Photovoltaic Properties of an Alternating Copolymer of Dithieno[3,2-b:2',3'-d]thiophene and Thieno[3,4-c]pyrrole-4,6-dione

Functional Polymers: Thermochromic and Photovoltaic Properties of an Alternating Copolymer of Dithieno[3,2-b:2',3'-d]thiophene and Thieno[3,4-c]pyrrole-4,6-dione

Zhao Li,* Patrick Malenfant, Ye Tao, Jianfu Ding*

A new alternating conjugated polymer, PDTTTPD, based on electron-rich dithieno[3,2-b:2',3'-d]thiophene (DTT) and electron-deficient thieno[3,4-c]pyrrole-4,6-dione (TPD) building block is designed and synthesized. PDTTTPD shows strong thermochromic effect in chlorobenzene solution and modest PCE of 2.1% in organic solar cell devices due to the steric hindrance induced twisting of the conjugated main chain. A general design rule is then suggested to control the main chain conformation of polymer materials for photovoltaic applications.

Macromol. Chem. Phys., DOI: 10.1002/macp.201200468

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

January 17, 2013

Functional Polymers: Recent Progress in Polymer White Light-Emitting Materials and Devices

Functional Polymers: Recent Progress in Polymer White Light-Emitting Materials and Devices

Chao Tang*, Xu-Dong Liu, Feng Liu, Xu-Liang Wang, Hui Xu, Wei Huang*

Polymer white light-emitting diodes (PWLEDs) are one of the most intensively researched topics in PLED. At present, there are two main methods to realize white emission in PLED. The one is to dope the host with different guests with different color, and the other is to prepare single white polymer by designing the molecular structure. Improving the performance of PWLED depends on the understanding of materials structure and properties, materials purification, and device engineering.

Macromol. Chem. Phys., DOI: 10.1002/macp.201200305

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

June 18, 2013
TALENT: Tailoring Cellulose Surfaces by Controlled Polymerization Methods

June 11, 2013
TREND: The Solvent in Physical Gelation: Polymers Versus Organogelators

June 04, 2013
Functional Polymers: Benzo[1,2-b:4,5-b']dithiophene-alt-terthiophene Copolymers Containing Styryl-Triphenylamine Side Chains: Synthesis and Photovoltaic Performance Optimization with Fullerene Acceptors

April 18, 2013
POLYOLEFINS: Controlling Polyolefin Properties by In-Reactor Blending: 3. Mechanical Properties

April 03, 2013
Functional Polymers: ZnII Bisterpyridine Metallopolymers: Improved Processability by the Introduction of Polymeric Side Chains

March 19, 2013
POLYOLEFINS: Analysis of Slurry-Phase Co-Polymerization of Ethylene and 1-Butene by Ziegler–Natta Catalysts Part 1: Experimental Activity Profiles

March 19, 2013
TALENT: Non-Natural Amino Acids for Protein Engineering and New Protein Chemistries

February 07, 2013
TREND: MAPLE Deposition of Macromolecules

January 31, 2013
Functional Polymers: Morphology and Field-Effect Transistor Characteristics of Electrospun Nanofibers Prepared From Crystalline Poly(3-hexylthiophene) and Polyacrylate Blends

January 21, 2013
Functional Polymers: Accessing New DPP-Based Copolymers by Direct Heteroarylation Polymerization

January 21, 2013
Functional Polymers: Thermochromic and Photovoltaic Properties of an Alternating Copolymer of Dithieno[3,2-b:2',3'-d]thiophene and Thieno[3,4-c]pyrrole-4,6-dione

January 17, 2013
Functional Polymers: Recent Progress in Polymer White Light-Emitting Materials and Devices

January 17, 2013
Functional Polymers: Screening of Film-Formation Qualities of Various Solvent Systems for π-Conjugated Polymers Via Combinatorial Inkjet Printing

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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