A Straightforward and Rapid Method to Assess ROMP Performance in Neat Thermosetting Resins DOI

Benjamin Godwin,

Dylan Bouëtard,

Jakub Talcik

et al.

ACS Applied Polymer Materials, Journal Year: 2024, Volume and Issue: 7(1), P. 377 - 385

Published: Dec. 23, 2024

Polydicyclopentadiene (PDCPD) is a thermosetting material used to produce body panels for industrial equipment and vehicles. PDCPD other important thermosets are produced by direct transformation of neat monomer (dicyclopentadiene) solid polymer using catalyst in process called reaction injection molding. As polymerization cross-linking competitive, the therefore inherently challenging study. In this work, we develop laboratory-scale method that rapid low cost, which enables comparison initiators ring-opening metathesis polymerization. Additionally, prediction both mechanical thermal properties final material.

Language: Английский

Applying statistical modeling strategies to sparse datasets in synthetic chemistry DOI Creative Commons
Brittany C. Haas, Dipannita Kalyani, Matthew S. Sigman

et al.

Science Advances, Journal Year: 2025, Volume and Issue: 11(1)

Published: Jan. 1, 2025

The application of statistical modeling in organic chemistry is emerging as a standard practice for probing structure-activity relationships and predictive tool many optimization objectives. This review aimed tutorial those entering the area chemistry. We provide case studies to highlight considerations approaches that can be used successfully analyze datasets low data regimes, common situation encountered given experimental demands Statistical hinges on (what being modeled), descriptors (how are represented), algorithms modeled). Herein, we focus how various reaction outputs (e.g., yield, rate, selectivity, solubility, stability, turnover number) structures binned, heavily skewed, distributed) influence choice algorithm constructing chemically insightful models.

Language: Английский

Citations

3
COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets DOI Creative Commons
Zhen Cao, Laura Falivene, Albert Poater

et al.

Cell Reports Physical Science, Journal Year: 2024, Volume and Issue: unknown, P. 102348 - 102348

Published: Dec. 1, 2024

Language: Английский

Citations

4
Active Learning Guided Optimization of Frontal Ring-Opening Metathesis Polymerization via Alkylidene Modification DOI
Ignacio Arretche, Jacob J. Lessard, Parmeet Kaur

et al.

ACS Macro Letters, Journal Year: 2025, Volume and Issue: unknown, P. 525 - 531

Published: April 11, 2025

Frontal ring-opening metathesis polymerization (FROMP) offers an energy-efficient method for manufacturing high-performance thermoset resins. However, the background reaction attributed to (ROMP) results in a complex trade-off between resin shelf life─necessary practical manufacturability─and front velocity. Here, we study influence of alkylidene ligand selection Grubbs' second-generation Ru-initiators on kinetics FROMP and ROMP. We reveal that identity differentially affects ROMP reactivity, enabling tunable control over pot life speed. Leveraging this insight, use active learning with multiobjective Bayesian optimization efficiently explore design space identify superior formulations. This work advances rational resins, expanding range accessible formulations accelerating discovery materials applications.

Language: Английский

Citations

0
Data Science Meets Ziegler–Natta Catalysis to Design High-Performance Lewis Bases for Isotactic Polypropylene Production DOI
Ziyun Zhang, Laura Falivene, Gentoku Takasao

et al.

ACS Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 8185 - 8193

Published: May 1, 2025

Language: Английский

Citations

0
Frontal polymerization of thermosets to enable vacuum-formed structural electronics DOI Creative Commons
Hayden E. Fowler, M. Joan Taylor, Cuong V. Nguyen

et al.

Nature Communications, Journal Year: 2025, Volume and Issue: 16(1)

Published: May 5, 2025

Language: Английский

Citations

0
A Straightforward and Rapid Method to Assess ROMP Performance in Neat Thermosetting Resins DOI

Benjamin Godwin,

Dylan Bouëtard,

Jakub Talcik

et al.

ACS Applied Polymer Materials, Journal Year: 2024, Volume and Issue: 7(1), P. 377 - 385

Published: Dec. 23, 2024

Polydicyclopentadiene (PDCPD) is a thermosetting material used to produce body panels for industrial equipment and vehicles. PDCPD other important thermosets are produced by direct transformation of neat monomer (dicyclopentadiene) solid polymer using catalyst in process called reaction injection molding. As polymerization cross-linking competitive, the therefore inherently challenging study. In this work, we develop laboratory-scale method that rapid low cost, which enables comparison initiators ring-opening metathesis polymerization. Additionally, prediction both mechanical thermal properties final material.

Language: Английский

Citations

3