A review on the application of molecular descriptors and machine learning in polymer design

Y Zhao, RJ Mulder, S Houshyar, TC Le - Polymer Chemistry, 2023 - pubs.rsc.org
Polymers are an important class of materials with vast arrays of physical and chemical
properties and have been widely used in many applications and industrial products …

Lifetime estimation models and degradation mechanisms of elastomeric materials: a critical review

K Bensalem, M Eesaee, M Hassanipour… - Polymer Degradation …, 2024 - Elsevier
In this article, we review recent advances in elastomer degradation, focusing on four
fundamental mechanisms: thermal degradation, ozone degradation, thermo-oxidative …

Understanding and modeling polymers: The challenge of multiple scales

F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure

A Alesadi, Z Cao, Z Li, S Zhang, H Zhao, X Gu… - Cell Reports Physical …, 2022 - cell.com
Predicting the glass transition temperature (T g) is of critical importance as it governs the
thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive …

[HTML][HTML] Cartilage-inspired smart anti-impact gel with highly stable and tailored properties

J Cheng, Z Zhang, K Liu, C Ma, G Zhang - Cell Reports Physical Science, 2023 - cell.com
Smart anti-impact materials are desirable for personal protection and industrial security.
However, they often suffer from poor performance control and inherent stability issues. Here …

Experimental and simulation studies on nonwoven polypropylene–nitrile rubber blend: recycling of medical face masks to an engineering product

G Varghese P. J, DA David, A Karuth… - ACS …, 2022 - ACS Publications
The battle against the COVID-19 pandemic counters the waste management system, as
billions of single-use face masks are used per day all over the world. Proper disposal of …

[HTML][HTML] Understanding the role of cross-link density in the segmental dynamics and elastic properties of cross-linked thermosets

X Zheng, Y Guo, JF Douglas, W Xia - The Journal of Chemical Physics, 2022 - pubs.aip.org
Cross-linking is known to play a pivotal role in the relaxation dynamics and mechanical
properties of thermoset polymers, which are commonly used in structural applications …

Reactive molecular dynamics study of hygrothermal degradation of crosslinked epoxy polymers

A Karuth, A Alesadi, A Vashisth, W Xia… - ACS Applied Polymer …, 2022 - ACS Publications
Epoxy thermosets are often exposed to high humidity environments in various applications,
undergoing reversible and irreversible degradation depending on the environment. This …

Heat-Resistant Polymer Discovery by Utilizing Interpretable Graph Neural Network with Small Data

H Qiu, J Wang, X Qiu, X Dai, ZY Sun - Macromolecules, 2024 - ACS Publications
Polymers with exceptional heat resistance are critically valuable in numerous domains,
particularly as essential components of flexible organic light-emitting diodes. Among these …

A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer

Z Shireen, H Weeratunge, A Menzel… - npj Computational …, 2022 - nature.com
This work presents a framework governing the development of an efficient, accurate, and
transferable coarse-grained (CG) model of a polyether material. The framework combines …