Results 311 to 320 of about 2,020,295 (375)

Hydrogel‐Based Capacitive Sensor Model for Ammonium Monitoring in Aquaculture

Advanced Engineering Materials, EarlyView.
Traditional techniques for monitoring aquaculture water quality, particularly ammonium levels, harm fish. This work presents a novel capacitive sensor with an ionic hydrogel transducer to monitor ammonium concentration in real time based on the ammonium‐induced hydrogel dissociation and osmotic pressure. Monitoring aquaculture water quality, especially
Mohammad Mirzaee, Mahdi Askari‐sedeh, Ali Zolfagharian, Mostafa Baghani   +3 more
wiley   +1 more source

Influence of Ion Substitution on the Properties of Apatite-Based Materials: Computational Predictions Using Density Functional Theory. [PDF]

ACS Omega
Marques HS, Bittencourt AFB, Da Silva JLF.   +2 more
europepmc   +1 more source

Soft‐Layered Composites with Wrinkling‐Activated Multi‐Linear Elastic Behavior, Stress Mitigation, and Enhanced Strain Energy Storage

Advanced Engineering Materials, EarlyView.
In this study, exciting new bi‐/multi‐linear elastic behavior of soft elastic composites that accompany the activation of wrinkling in the embedded interfacial layers is analyzed. The new features and performance of these composite materials, including dramatic enhancements in energy storage, can be tailored by the concentration of interfacial layers ...
Narges Kaynia, Nicholas Xuanlai Fang, Mary C. Boyce   +2 more
wiley   +1 more source

Temperature and external fields in conceptual density functional theory. [PDF]

Chem Sci
Franco-Pérez M, Heidar-Zadeh F, Ayers PW, De Proft F, Vela A, Gázquez JL, Geerlings P.   +6 more
europepmc   +1 more source

Consolidate Overview of Ribonucleic Acid Molecular Dynamics: From Molecular Movements to Material Innovations

Advanced Engineering Materials, EarlyView.
Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley   +1 more source

Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111). [PDF]

J Chem Theory Comput
Chen Z, Yang Y.
europepmc   +1 more source

Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials

Advanced Engineering Materials, EarlyView.
This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani, Surabhi Nadigotti, Erfan Fatehi, Derek Aranguren van Egmond, Behnam Ashrafi   +4 more
wiley   +1 more source

A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts. [PDF]

Nanomaterials (Basel)
Zhu H, Li X, Zhang X, Fan Y, Wang X, Liu D, Liu Z, Gong X, Guo W, Ren H.   +9 more
europepmc   +1 more source

Comparison of Phosphonium and Sulfoxonium Ylides in Ru(II)-Catalyzed Dehydrogenative Annulations: A Density Functional Theory Study. [PDF]

Molecules
Zhou W, Zhang L, Liu DY, Ma X, Zhang J, Kang J.   +5 more
europepmc   +1 more source

Application of Computational Studies Using Density Functional Theory (DFT) to Evaluate the Catalytic Degradation of Polystyrene. [PDF]

Polymers (Basel)
Hernández Fernández JA, Prieto Palomo JA, Ortega-Toro R.   +2 more
europepmc   +1 more source