Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures. [PDF]
ACS OmegaMohamed A +3 more
europepmc +1 more source
Advanced Engineering Materials, EarlyView.A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed +6 more
wiley +1 more source
Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows
Advanced Engineering Materials, EarlyView.A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba +5 more
wiley +1 more source
Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR). [PDF]
Polymers (Basel)Ascencio-Medina E +7 more
europepmc +1 more source
A Knowledge‐Based Approach for Understanding and Managing Additive Manufacturing Data
Advanced Engineering Materials, EarlyView.Additive manufacturing processes generate a large amount of data. Effectively managing, understanding, and retrieving information from this data remains a major challenge. Therefore, we propose an ontology‐based approach to integrate heterogeneous data, enable semantic queries, and support decision‐making.
Mina Abd Nikooie Pour +5 more
wiley +1 more source
Modification of Poly(3-Hydroxybutyrate) with a Linear Polyurethane Modifier and Organic Nanofiller-Preparation and Structure-Property Relationship. [PDF]
Materials (Basel)Zarzyka I +13 more
europepmc +1 more source
Advanced Engineering Materials, EarlyView.A simplified thermoplastic pultrusion model is developed to predict thermal fields in glass fiber/polyethylene terephthalate (GF/PET) composites with reduced computational cost. By combining effective material homogenization, validation against literature data, and Gaussian‐process‐based optimization, the study reveals how heating limits, pulling speed,
Elder Soares +3 more
wiley +1 more source
Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization
Advanced Engineering Materials, EarlyView.Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier +17 more
wiley +1 more source
Controlled bottom-up synthesis and characterization of crystalline and amorphous lead(II) coordination polymers: Sonochemical methods, structure-property relationship, and photocatalytic applications. [PDF]
Ultrason SonochemSichani SE +5 more
europepmc +1 more source
Advanced Engineering Materials, EarlyView.Building machine‐readable vocabularies for materials science is slow, expert‐driven work. This study benchmarks 13 large language models on two of its first steps: finding candidate terms in engineering articles and deciding where they belong in a class hierarchy.
Thomas Bjarsch +3 more
wiley +1 more source