Artificial intelligence in materials modeling and design
In recent decades, the use of artificial intelligence (AI) techniques in the field of materials
modeling has received significant attention owing to their excellent ability to analyze a vast …
modeling has received significant attention owing to their excellent ability to analyze a vast …
Soft matter informatics: current progress and challenges
JS Peerless, NJB Milliken, TJ Oweida… - Advanced Theory …, 2019 - Wiley Online Library
The number of applications of informatics or data‐driven discovery is growing in many fields,
including materials science. The large amount of data that is readily available, combined …
including materials science. The large amount of data that is readily available, combined …
Design of silicon-containing arylacetylene resins aided by machine learning enhanced materials genome approach
S Zhang, S Du, L Wang, J Lin, L Du, X Xu… - Chemical Engineering …, 2022 - Elsevier
Silicon-containing acetylene resins have a broad application prospect as a type of organic–
inorganic hybrid high-temperature resistant resins. However, its processability still needs …
inorganic hybrid high-temperature resistant resins. However, its processability still needs …
Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations
Predicting the glass-transition temperatures (T g) of glass-forming polymers is of critical
importance as it governs the thermophysical properties of polymeric materials. The …
importance as it governs the thermophysical properties of polymeric materials. The …
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 …
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 …
Exploring structure-activity relationships for polymer biodegradability by microorganisms
Research on the environmental biodegradation or microbial biodegradation of polymers has
substantially increased recently due to growing demand for biodegradable polymers for …
substantially increased recently due to growing demand for biodegradable polymers for …
Determination of glass transition temperature of polyimides from atomistic molecular dynamics simulations and machine‐learning algorithms
Glass transition temperature (T g) plays an important role in controlling the mechanical and
thermal properties of a polymer. Polyimides as an important category of engineering plastics …
thermal properties of a polymer. Polyimides as an important category of engineering plastics …
Combined Machine Learning, Computational, and Experimental Analysis of the Iridium (III) Complexes with Red to Near-Infrared Emission
Various coordination complexes have been the subject of experimental and theoretical
studies in recent decades because of their fascinating photophysical properties. In this work …
studies in recent decades because of their fascinating photophysical properties. In this work …
Polymer informatics for QSPR prediction of tensile mechanical properties. Case study: Strength at break
The artificial intelligence-based prediction of the mechanical properties derived from the
tensile test plays a key role in assessing the application profile of new polymeric materials …
tensile test plays a key role in assessing the application profile of new polymeric materials …