A Recommender System for Inverse Design of Polycarbonates and Polyesters

2020 ◽  
Author(s):  
Nathaniel Park ◽  
Dmitry Yu. Zubarev ◽  
James L. Hedrick ◽  
Vivien Kiyek ◽  
Christiaan Corbet ◽  
...  
Keyword(s):  
Ring Opening ◽  
High Performance ◽  
Recommendation System ◽  
Polymeric Materials ◽  
Monomer Conversion ◽  
Design Strategy ◽  
Ring Opening Polymerization ◽  
Inverse Design ◽  
False Negatives ◽  
Accelerate Development

The convergence of artificial intelligence and machine learning with material science holds significant promise to rapidly accelerate development timelines of new high-performance polymeric materials. Within this context, we report an inverse design strategy for polycarbonate and polyester discovery based on a recommendation system that proposes polymerization experiments that are likely to produce materials with targeted properties. Following recommendations of the system driven by the historical ring-opening polymerization results, we carried out experiments targeting specific ranges of monomer conversion and dispersity of the polymers obtained from cyclic lactones and carbonates. The results of the experiments were in close agreement with the recommendation targets with few false negatives or positives obtained for each class.<br>

A Recommender System for Inverse Design of Polycarbonates and Polyesters

2020 ◽  
Author(s):  
Nathaniel Park ◽  
Dmitry Yu. Zubarev ◽  
James L. Hedrick ◽  
Vivien Kiyek ◽  
Christiaan Corbet ◽  
...  
Keyword(s):  
Ring Opening ◽  
High Performance ◽  
Recommendation System ◽  
Polymeric Materials ◽  
Monomer Conversion ◽  
Design Strategy ◽  
Ring Opening Polymerization ◽  
Inverse Design ◽  
False Negatives ◽  
Accelerate Development

The convergence of artificial intelligence and machine learning with material science holds significant promise to rapidly accelerate development timelines of new high-performance polymeric materials. Within this context, we report an inverse design strategy for polycarbonate and polyester discovery based on a recommendation system that proposes polymerization experiments that are likely to produce materials with targeted properties. Following recommendations of the system driven by the historical ring-opening polymerization results, we carried out experiments targeting specific ranges of monomer conversion and dispersity of the polymers obtained from cyclic lactones and carbonates. The results of the experiments were in close agreement with the recommendation targets with few false negatives or positives obtained for each class.<br>

scholarly journals A Recommender System for Inverse Design of Polycarbonates and Polyesters

2020 ◽  
Author(s):  
Nathaniel Park ◽  
Dmitry Yu. Zubarev ◽  
James L. Hedrick ◽  
Vivien Kiyek ◽  
Christiaan Corbet ◽  
...  
Keyword(s):  
Ring Opening ◽  
High Performance ◽  
Recommendation System ◽  
Polymeric Materials ◽  
Monomer Conversion ◽  
Design Strategy ◽  
Ring Opening Polymerization ◽  
Inverse Design ◽  
False Negatives ◽  
Accelerate Development

The convergence of artificial intelligence and machine learning with material science holds significant promise to rapidly accelerate development timelines of new high-performance polymeric materials. Within this context, we report an inverse design strategy for polycarbonate and polyester discovery based on a recommendation system that proposes polymerization experiments that are likely to produce materials with targeted properties. Following recommendations of the system driven by the historical ring-opening polymerization results, we carried out experiments targeting specific ranges of monomer conversion and dispersity of the polymers obtained from cyclic lactones and carbonates. The results of the experiments were in close agreement with the recommendation targets with few false negatives or positives obtained for each class.<br>

Propargylamine: An Attractive Amino Source for Designing High-Performance Benzoxazine Resins with Low Polymerization Temperatures

2021 ◽  
Author(s):  
Yu Liu ◽  
Weichen Sheng ◽  
Ren Yin ◽  
Kan Zhang
Keyword(s):  
Ring Opening ◽  
High Performance ◽  
Ring Opening Polymerization ◽  
Polymerization Temperature

Aniline is a very common amino source for benzoxazine synthesis, but generally resulting in relatively high ring-opening polymerization temperatures. The exploration of alternative amine sources to lower the polymerization temperature...

Indole-based high-performance polymeric materials with enhanced mechanical and thermal properties via cation-π interaction

2019 ◽  
Vol 32 (6) ◽  
pp. 662-668
Author(s):  
Xiao-fang Guan ◽  
Cong Liao ◽  
Li Yang ◽  
Guan-jun Chang
Keyword(s):  
Thermal Stability ◽  
Heat Resistance ◽  
Self Assembly ◽  
High Performance ◽  
Mechanical Performance ◽  
Polymeric Materials ◽  
Design Strategy ◽  
Mechanical And Thermal Properties ◽  
Innovative Design ◽  
High Performance Polymers

The preparation of high-performance polymeric materials with both excellent overall mechanical properties and heat resistance remains a considerable challenge. Inspired by the delicate self-assembly processes in nature, a facile strategy is reported for the preparation of high-performance polymeric materials with enhanced mechanical strength and improved thermal stability. In this instance, we successfully constructed a cation- π cross-linked polyimide (Na-poly(aryl indole) imide (Na-PINI)) film with enhanced mechanical performance and heat resistance (∼490°C). This work presents an innovative design strategy for realizing robust polymeric materials with integrated strength and thermal stability; the cation- π interaction is demonstrated to be a new method that may achieve many useful properties for high-performance polymers.

A novel high performance oxazine derivative: design of tetrafunctional monomer, step-wise ring-opening polymerization, improved thermal property and broadened processing window

RSC Advances ◽  
2015 ◽  
Vol 5 (42) ◽  
pp. 33623-33631 ◽  
Author(s):  
Tong Zhang ◽  
Jun Wang ◽  
Tiantian Feng ◽  
Hui Wang ◽  
Noureddine Ramdani ◽  
...  
Keyword(s):  
Thermal Property ◽  
Ring Opening ◽  
High Performance ◽  
Condensation Reaction ◽  
Ring Opening Polymerization ◽  
Processing Window ◽  
Mannich Condensation ◽  
Oxazine Derivative ◽  
First Time ◽  
Tetrafunctional Monomer

A novel tetrafunctional oxazine monomer containing benzoxazine and fluorene-oxazine was prepared for the first time using a Mannich condensation reaction of 2,7-dihydroxy-9,9-bis-(4-hydroxyphenyl)fluorene with paraformaldehyde and n-butylamine.

From polyester grafting onto POSS nanocage by ring-opening polymerization to high performance polyester/POSS nanocomposites

2010 ◽  
Vol 20 (42) ◽  
pp. 9415 ◽  
Author(s):  
Anne-Lise Goffin ◽  
Emmanuel Duquesne ◽  
Jean-Marie Raquez ◽  
Hans E. Miltner ◽  
Xiaoxing Ke ◽  
...  
Keyword(s):  
Ring Opening ◽  
High Performance ◽  
Ring Opening Polymerization ◽  
Grafting Onto

High performance benzoimidazolyl-based aminophenolate zinc complexes for isoselective polymerization of rac-lactide

2019 ◽  
Vol 55 (68) ◽  
pp. 10112-10115 ◽  
Author(s):  
Yanmei Gong ◽  
Haiyan Ma
Keyword(s):  
Ring Opening ◽  
High Performance ◽  
Ring Opening Polymerization ◽  
Zinc Complexes ◽  
Mild Conditions ◽  
Highly Active

A series of zinc complexes supported by achiral benzoimidazolyl-based aminophenolate ligands were employed as highly active initiators for the ring-opening polymerization of rac-lactide to afford highly isotactic polymers under mild conditions.

Ring-opening polymerization of ethylene carbonate using ionic liquids as catalysts

e-Polymers ◽  
2011 ◽  
Vol 11 (1) ◽  
Author(s):  
Jiancheng Zhou ◽  
Ling Cheng ◽  
Dongfang Wu
Keyword(s):  
Ionic Liquids ◽  
Ring Opening ◽  
Ethylene Carbonate ◽  
Molar Fraction ◽  
Reaction System ◽  
Monomer Conversion ◽  
Catalytic Performance ◽  
Ring Opening Polymerization ◽  
Polymerization Catalysts ◽  
Chain Cleavage

AbstractThe ring-opening polymerization of ethylene carbonate was examined using ionic liquids, 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim]BF4) and 1-butyl-3-methylimidazolium chlorozincate ([bmim]Cl-(ZnCl2)x), as polymerization catalysts. It was shown that the polymerization was accompanied with decarboxylation and chain cleavage reaction. As the reaction time increased, the monomer conversion increased and the content of ethylene carbonate units in the resultant polymer decreased, while the polymer molecular weight increased at first, reached a maximum and then decreased. It was also found that not only the polymerizing activity of the [bmim]Cl-(ZnCl2)x but also its performance for suppressing the decarboxylation and chain cleavage increased with the molar fraction of ZnCl2. It was deduced that the catalytic performance of ionic liquids mainly depended on their inorganic anions and that the larger the amount of these anions in the reaction system, the better the catalytic performance. The polymerizing activity of ionic liquids was much higher than conventional catalysts often used for the polymerization of ethylene carbonate.

scholarly journals From Anionic Ring-Opening Polymerization of β-Butyrolactone to Biodegradable Poly(hydroxyalkanoate)s: Our Contributions in This Field

Polymers ◽  
2021 ◽  
Vol 13 (24) ◽  
pp. 4365
Author(s):  
Grażyna Adamus ◽  
Adrian Domiński ◽  
Marek Kowalczuk ◽  
Piotr Kurcok ◽  
Iza Radecka
Keyword(s):  
Ring Opening ◽  
Polymeric Materials ◽  
Ring Opening Polymerization ◽  
Random Copolymers ◽  
Acid Analogue ◽  
Biodegradable Poly ◽  
Anionic Ring ◽  
Synthetic Approaches ◽  
Hydroxybutanoic Acid ◽  
The Relationship

The feasibility of synthesis of functionalized poly(3-hydroxybutanoic acid) analogue and its copolymers via ring-opening polymerization of β-butyrolactone mediated by activated anionic initiators is presented. Using these new synthetic approaches, polyesters with a defined chemical structure of the end groups, as well as block, graft, and random copolymers, have been obtained and characterized by modern instrumental techniques, with special emphasis on ESI-MS. The relationship between the structure and properties of the prepared polymeric materials is also discussed.

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