Results 231 to 240 of about 656,564 (289)

Study on the Correlation between Functional Group Structural Parameters and Prediction of Biomass Combustion Characteristics. [PDF]

ACS Omega
Zhu T, Ma Z, Niu J, Yu J, Dou J, Li L.
europepmc   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

Dataset for the assessment of NO_x emissions from the combustion of various nitrogen-rich agricultural residues. [PDF]

Data Brief
Sobotková J, Zlevorová T, Lachman J, Kintl A, Baláš M, Lisý M, Elbl J.   +6 more
europepmc   +1 more source

Bayesian Optimization Guiding the Experimental Mapping of the Pareto Front of Mechanical and Flame‐Retardant Properties in Polyamide Nanocomposites

Advanced Intelligent Discovery, EarlyView.
Bayesian optimization enabled the design of PA56 system with just 8 wt% additives, achieving limiting oxygen index 30.5%, tensile strength 80.9 MPa, and UL‐94 V‐0 rating. Without prior knowledge, the algorithm uncovered synergistic effects between aluminum diethyl‐phosphinate and nanoclay.
Burcu Ozdemir, Miguel Hernández‐del‐Valle, Christina Schenk, De‐Yi Wang, Maciej Haranczyk   +4 more
wiley   +1 more source

Preparation of CO₂-Adsorbing Fire-Extinguishing Gel and Study on Inhibition of Coal Spontaneous Combustion. [PDF]

Gels
Wang J, Zhang Z, Li C.
europepmc   +1 more source

A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation

Advanced Intelligent Discovery, EarlyView.
This study introduces an iterative supervised machine learning framework for metal‐organic framework (MOF) discovery. The approach identifies over 97% of the best performing candidates while using less than 10% of available data. It generalizes across diverse MOF databases and gas separation scenarios.
Varad Daoo, Jayant K. Singh
wiley   +1 more source

Experimental investigation and AI-based prediction of engine performance and emissions using CeO₂-enhanced biodiesel blends. [PDF]

Sci Rep
K G, Ramesha DK, Natesan K, Mazlan N, Prabhu S S.   +4 more
europepmc   +1 more source

ChatCFD: A Large Language Model‐Driven Agent for End‐to‐End Computational Fluid Dynamics Automation with Structured Knowledge and Reasoning

Advanced Intelligent Discovery, EarlyView.
Chat computational fluid dynamics (CFD) introduces an large language model (LLM)‐driven agent that automates OpenFOAM simulations end‐to‐end, attaining 82.1% execution success and 68.12% physical fidelity across 315 benchmarks—far surpassing prior systems.
E Fan, Kang Hu, Zhuowen Wu, Jiangyang Ge, Jiawei Miao, Yuzhi Zhang, He Sun, Weizong Wang, Tianhan Zhang   +8 more
wiley   +1 more source

Insights into the Controlled Formation of Zr‐Based Metal–Organic Gels: Linking Macroscopic Properties with Molecular Information from Solution State NMR

Angewandte Chemie, EarlyView.
Real time STD/SDTD NMR unveils water structuring during UiO‐66 gelation under mild, acid‐free conditions compatible with biomolecule encapsulation. This approach bridges molecular‐scale solvent ordering with macroscopic gel properties, unlocking mechanistic insight for the rational design of MOF gels.
Juan C. Muñoz‐García, Francisco G. Moscoso, Elena M. Sánchez‐Fernández, Jenifer Santos, Jesús Angulo, Carolina Carrillo‐Carrión   +5 more
wiley   +2 more sources