Results 91 to 100 of about 31,740 (265)

The need for reliable data in computational thermodynamics. [PDF]

High Temp High Press, 2020
Kattner UR.
europepmc   +1 more source

Accelerated Discovery of Topological Spin Phase Diagrams in CrSBr Magnets Via High‐Throughput Optimization

Advanced Functional Materials, EarlyView.
Here, we develop a high‐throughput algorithm that accelerates the elucidation of phase diagrams of topological spin textures using limited computational resources at high numerical accuracy. Applying this framework to the van der Waals magnet CrSBr, we unveiled a hierarchy of previously unknown topological textures (domain‐wall bimerons, bimeron chains,
Andrew Lyall, Mohammad H. Badarneh, Cristian Bonato, Rebecca Cheung, Elton J. G. Santos   +4 more
wiley   +1 more source

Protein‐Nanoarchitectures for Low‐Field Intracellular Electro‐Immunomodulation

Advanced Functional Materials, EarlyView.
DHQ‐SDH‐mediated binding of AuNPs drives the formation of interconnected, chain‐like nanoarchitectures with enhanced electrical conductivity. These conductive assemblies undergo macrophage uptake and enable low‐field electrical stimulation, promoting M1‐to‐M2 phenotypic switching with decreased iNOS and increased CD206 expression. Such protein‐mediated
Viktoriya Pakharenko, Djanira Rodrigues Negrão, Tanmay Gupta, Robert Jeng, Otavio Augusto Titton Dias, Maia Jaffer‐Diaz, Dinesh Christendat, Mohini Sain   +7 more
wiley   +1 more source

Charge‐Polarized Ni─S4 Single‐Atom Sites Drive Selective Photoreforming of Poly(lactic acid) to Lactate and Hydrogen

Advanced Functional Materials, EarlyView.
Atomically dispersed Ni–S4 sites on CdS nanorods induce interfacial charge polarization, directing photogenerated electrons to H2 evolution and holes to selective ester‐bond cleavage of poly(lactic acid). Without sacrificial reagents, this charge‐coupled system produces lactate while suppressing overoxidation, achieving an H2 evolution rate of 41.74 ...
Yu Yao, Panpan Zhang, Jinqiang Zhang, Xi‐lin Wu, Tara Pukala, Yifei Wang, Bernt Johannessen, Shaobin Wang, Xiaoguang Duan   +8 more
wiley   +1 more source

Amphoteric Cu‐Doping Leading to High Thermoelectric Performance in p‐Type Bismuth Antimony Telluride

Advanced Functional Materials, EarlyView.
This study shows that Cu plays two opposite roles in p‐type Bi0.5Sb1.5Te3 depending on the processing route. Under thermodynamic‐equilibrium bulk‐synthesis, Cu mainly occupies cation sites, increases hole concentration, preserves mobility, and slightly reduces lattice heat transport. The best‐performing composition among the investigated series reaches
Moritz Thiem, Zhiyuan Li, Minsu Heo, Fangyi Hu, Tian Lan, Youngdeog Koh, Ruiwen Xie, Chuanmu Tian, Marc Widenmeyer, Hyun‐Sik Kim, Jan P. Hofmann, Yuan Yu, Hongbin Zhang, Anke Weidenkaff, G. Jeffrey Snyder, Wenjie Xie   +15 more
wiley   +1 more source

Computational Design of Multicomponent Superalloys from Electronic Waste

Materials Proceedings
Electronic waste (e-waste) offers a sustainable pathway for recovering critical metals, yet its heterogeneous composition complicates the design of advanced alloys.
Nyasha P. Mhasvi, Diengwane Anicia Dipale, Olorundaisi Emmanuel, Adeola Borode, Chika Oliver Ujah, Paul Oluwaseun Adu, Glenda Tsholofelo Motsi, Melaku Dereje Mamo, Peter Apata Olubambi   +8 more
doaj   +1 more source

Nano Borophene as a Programmable 2D Scaffold for Organized DNA Assembly and Long‐Range Energy Transfer

Advanced Functional Materials, EarlyView.
Borophene is introduced as a programmable 2D bio‐interface that organizes DNA through dual boron–sulfur and nucleobase interactions. This molecular architecture enables efficient long‐range nanosurface energy transfer, establishing new design principles for functional nano–bio interfaces and amplification‐free optical biosensing.
Teresa Aditya, Pranay Saha, John M. Sansalone, Shraddha Krishnakumar, Matthew Molinaro, André J. van der Vlies, Nada Maher, Adrienne Griffiths, Zakhro Zakirova, Ketan Dighe, Narayana R. Aluru, Dipanjan Pan   +11 more
wiley   +1 more source

Nitride MXenes Beyond Carbides: Bridging the Gap Between Computational Prediction and Experimental Realization

Advanced Functional Materials, EarlyView.
Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley   +1 more source

Deciphering the complexities of crystalline state(s) with molecular simulations

Communications Chemistry
Predicting the outcome of a crystallization process remains a long-standing challenge in solid state chemistry. This stems from the subtle interplay between thermodynamics and kinetics that results in a complex crystal energy landscape, spanned by many ...
Caroline Desgranges, Jerome Delhommelle
doaj   +1 more source

Machine Learning for Fluid Thermodynamics: State of the Art and Open Challenges

IEEE Access
This paper presents a critical survey on adopting machine learning in solving complex real fluid thermodynamics problems. After reviewing the primary computational machine learning frameworks employed in thermodynamic modelling, we have analysed current ...
Federico Succetti, Massimo Panella, Paolo Giannitrapani, Jean-Christophe Rigo, Stefania Colonnese   +4 more
doaj   +1 more source