A review on the application of molecular descriptors and machine learning in polymer design
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 …
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 …
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 …
macromolecule involves a multitude of scales, and cooperative processes in polymer …
Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure
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 …
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 …
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
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 …
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 …
properties of thermoset polymers, which are commonly used in structural applications …
Reactive molecular dynamics study of hygrothermal degradation of crosslinked epoxy polymers
Epoxy thermosets are often exposed to high humidity environments in various applications,
undergoing reversible and irreversible degradation depending on the environment. This …
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 …
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
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 …
transferable coarse-grained (CG) model of a polyether material. The framework combines …