Advanced Engineering Materials, EarlyView.Identified through the use of statistical design of experiments and metallographic investigation, this study exposes the stochastic origins of intergranular cracks in blown powder laser beam directed energy deposition additive manufacturing of pure molybdenum. It further demonstrates a successful crack mitigation approach with direct correlation to the
Nathaniel J. Lies +2 more
wiley +1 more source
Evaluation of the ABCG2 Charge Model in Protein-Ligand Binding Free-Energy Calculations. [PDF]
J Chem Inf ModelBehera S, Gapsys V, de Groot BL.
europepmc +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
Cognitive fatigue from schema rigidity and entropy externalization: a free energy principle perspective. [PDF]
Front PsycholEzzedini S.
europepmc +1 more source
Multimodal Data‐Driven Microstructure Characterization
Advanced Engineering Materials, EarlyView.A self‐consistent autonomous workflow for EBSP‐based microstructure segmentation by integrating PCA, GMM clustering, and cNMF with information‐theoretic parameter selection, requiring no user input. An optimal ROI size related to characteristic grain size is identified.
Qi Zhang +4 more
wiley +1 more source
Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction. [PDF]
J Phys Chem BNiu T, He X, Man VH, Wang X, Wang J.
europepmc +1 more source
Advanced Engineering Materials, EarlyView.We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang +2 more
wiley +1 more source
Absolute Binding Free Energy Calculations between the SARS-CoV-2 Main Protease and 130 Drug Leads Using Implicit Ligand Theory. [PDF]
J Chem Inf ModelNguyen HH, Xie B, Minh DDL.
europepmc +1 more source
Advanced Engineering Materials, EarlyView.A two‐dimensional multiscale finite element analysis framework was established for the first‐generation MoSiBTiC alloy, and the mechanical and fracture‐related parameters of the constituent phases were calibrated through experiments and simulations. The framework provides a basis for analyzing crack propagation behavior in its complex microstructure ...
Junfeng Du +4 more
wiley +1 more source
Receptor-Selective Modulation of Cannabinoid Signaling by Cardamonin: Integrating Molecular Dynamics, Free Energy Calculations, and Behavioral Validation. [PDF]
ACS OmegaKhalid MH +7 more
europepmc +1 more source