Synthesis and Structure–Property Relationships of Polypropylene-g-poly(ethylene-co-1-butene) Graft Copolymers with Well-Defined Long Chain Branched Molecular Structures

2011 ◽  
Vol 44 (11) ◽  
pp. 4167-4179 ◽  
Author(s):  
Lu Wang ◽  
Dong Wan ◽  
Zhenjiang Zhang ◽  
Feng Liu ◽  
Haiping Xing ◽  
...  
Keyword(s):  
Graft Copolymers ◽  
Molecular Structures ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Poly Ethylene ◽  
Long Chain

Development of Materials Informatics Tools and Infrastructure to Enable High Throughput Materials Design

2012 ◽  
Vol 1425 ◽  
Author(s):  
Michael P. Krein ◽  
Bharath Natarajan ◽  
Linda S. Schadler ◽  
L. C. Brinson ◽  
Hua Deng ◽  
...  
Keyword(s):  
A Priori ◽  
Molecular Structures ◽  
Work Of Adhesion ◽  
Materials Informatics ◽  
Structure Property ◽  
Surface Tensions ◽  
Virtual Experiments ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Informatics Tools

ABSTRACTPolymer nanocomposites (PNC) are complex material systems in which the dominant length scales converge. Our approach to understanding nanocomposite tradespace uses Materials Quantitative Structure-Property Relationships (MQSPRs) to relate molecular structures to the polar and dispersive components of corresponding surface tensions. If the polar and dispersive components of surface tensions in the nanofiller and polymer could be determined a priori, then the propensity to aggregate and the change in polymer mobility near the particle could be predicted. Derived energetic parameters such as work of adhesion, work of spreading and the equilibrium wetting angle may then used as input to continuum mechanics approaches that have been shown able to predict the thermomechanical response of nanocomposites and that have been validated by experiment. The informatics approach developed in this work thus enables future in silico nanocomposite design by enabling virtual experiments to be performed on proposed nanocomposite compositions prior to fabrication and testing.

Structure-Property Relationships of Linear and Long-Chain Branched Metallocene High-Density Polyethylenes Characterized by Shear Rheology and SEC-MALLS

2006 ◽  
Vol 207 (1) ◽  
pp. 26-38 ◽  
Author(s):  
Christian Piel ◽  
Florian J. Stadler ◽  
Joachim Kaschta ◽  
Sascha Rulhoff ◽  
Helmut Münstedt ◽  
...  
Keyword(s):  
High Density ◽  
Structure Property ◽  
Shear Rheology ◽  
Structure Property Relationships ◽  
Long Chain

scholarly journals Modeling of Structure-Property Relationships of Polymerizable Surfactants with Antimicrobial Activity

2018 ◽  
Vol 8 (10) ◽  
pp. 1972 ◽  
Author(s):  
Giorgio De Luca ◽  
Roberta Amuso ◽  
Alberto Figoli ◽  
Raffaella Mancuso ◽  
Lucio Lucadamo ◽  
...  
Keyword(s):  
Aspect Ratio ◽  
Molecular Structures ◽  
Maximum Length ◽  
Aliphatic Chain ◽  
Structure Property ◽  
Net Charge ◽  
Structure Property Relationships ◽  
Electrostatic Charges ◽  
Partial Charges ◽  
The Relationship

Polymerizable quaternary ammonium salts (PQASs) were synthesized in a previous work and some of them were used as surfactants in the antimicrobial coating of commercial membranes. Herein, the electrostatic charges, maximum length, and aspect ratio of these antibacterial surfactants were calculated with the aim of investigating the relationship between the properties, recognized to control the biocidal activity of these molecules, and the molecular structures. The effect of the water molecules was considered through a quantum and molecular mechanics approach. The correlation between the number of carbons in the main aliphatic chain of PQAS and the above properties was investigated, by finding that the net charge on the ammonium group does not increase as the number of carbons in the aliphatic chain increase. Thus, although this number influences the antibacterial activity of the surfactants, this influence is not correlated with an increase of the ammonium positive charge. Unlike the partial charges, a different trend was obtained for the surfactants’ maximum length and aspect ratio in agreement with the experimental behavior. As this modeling does not use empirical or adjustable parameters, it can assist the synthetic plan of new structures for surface functionalization, in order to improve the biofouling resistance of the membranes.

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