Results 91 to 100 of about 336,307 (265)

Molecular dynamics and COSMO-RS model of menthol–fatty acid deep eutectic solvents: thermodynamic, structural, and dynamics insights

Scientific Reports
Deep eutectic solvents (DESs) have emerged as sustainable alternatives to conventional solvents; however, our molecular-scale understanding of their intrinsic properties remains limited.
Mitra Dabbagh Hosseini Pour, Jaber Jahanbin Sardroodi, Naghmeh Hadidi, Gholamreza Pazuki   +3 more
doaj   +1 more source

Self‐Cleaning Sensor Surfaces for Long‐Term Environmental Monitoring

Advanced Engineering Materials, EarlyView.
Long‐term use of unattended outdoor sensors without soiling or biofouling is achieved through generation of a micro‐ and nanorough cuvette surface by combing hydrophobic nanoparticles with fluorinated polymers, crosslinked and surface‐attached through CHic chemistry. The coating demonstrates self‐cleaning behavior and prolonged outdoor stability, which
Sanam Kumari Rajak, Yasmina Frey, Ulrike Wallrabe, Oswald Prucker, Jürgen Rühe   +4 more
wiley   +1 more source

Detailed atomistic investigation of aggregation and interaction of teriparatide in aqueous media

Scientific Reports
Teriparatide (TPTD), a recombinant peptide used in osteoporosis treatment, exhibits self-association that may lead to immunogenicity and reduced therapeutic efficacy. To investigate its aggregation behavior, we performed molecular dynamics simulations of
Mitra Dabbagh Hosseini Pour, Jaber Jahanbin Sardroodi, Naghmeh Hadidi, Gholamreza Pazuki   +3 more
doaj   +1 more source

Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy

Advanced Engineering Materials, EarlyView.
Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang, Jianxiang Zhao, Zhaoqi Chen, Hao Gong, Yinsen Yan, Junlei Tao, Yong Yang   +6 more
wiley   +1 more source

Leveraging Symbolic Artificial Intelligence and Fuzzy Logic for Materials Science: A Review of Methods, Challenges, and Applications to Scarce and Imperfect Experimental Data

Advanced Engineering Materials, EarlyView.
This article explores the transformative potential of symbolic artificial intelligence (AI) in the field of materials science, particularly in leveraging experimental data. The article presents several symbolic AI models and discusses their applications in materials science.
Ahmed Amrani, Mohamed‐Ali Belloum, Laurence Boudet, Valentin Fouillard, Edwin Friedmann, Guillaume Lacharme, Ali Mahmoud, Jean‐Philippe Poli   +7 more
wiley   +1 more source

Morphology, Transport, and Dynamics of Protein Adsorption in Open‐Cell Metal Foam

Advanced Engineering Materials, EarlyView.
Stainless steel (SS) open‐cell foams are shown to adsorb more protein per unit area than previously reported 316L SS and chromium oxide surfaces under static and flow conditions. An integrated approach combining 3D pore imaging, flow simulation, and protein adsorption experiments characterizes the foam’s performance.
Chinmaya Prerana Inguva, Joseph Lavoie, Afsaneh Rabiei   +2 more
wiley   +1 more source

Thermal transport mechanisms in ZIFs

Nature Communications
Zeolitic imidazolate frameworks (ZIFs), a subclass of metal-organic frameworks (MOFs), exhibit tunable thermal conductivity, which is crucial for applications such as gas adsorption, catalysis, and energy storage.
Xiaoqi Zhang, Senja Barthel, Yutao Li, Berend Smit, Raffaela Cabriolu   +4 more
doaj   +1 more source

Investigating the Low‐Temperature Phase Stability of the Binary Ta–W System

Advanced Engineering Materials, EarlyView.
Atomistic simulations show that the binary Ta–W system forms ordered intermetallic phases, B2‐TaW and D03‐TaW3, as 0 K ground states. Configurational entropy, however, lowers the free energy of the disordered bcc solid solution, which becomes the stable phase above about 400 K.
Klemens Lechner, Anna Sophie Jelinek, Velislava Terziyska, Peter Wagatha, Wolfram Knabl, Christian Mitterer, Helmut Clemens, David Holec   +7 more
wiley   +1 more source

Toward Full Interoperability in Materials Science: Integrating Workflows With Knowledge Graphs

Advanced Engineering Materials, EarlyView.
The connection of conceptual workflow design, portable execution, and ontology‐based semantics leading to provenance‐rich knowledge graphs are main contributors to interoperability in materials science and a prerequisite to AI‐assisted orchestration and for interoperable Materials Acceleration Platforms.
Jan Janssen, Osamu Waseda, Bernd Bayerlein, Simon Stier, Steffen Brinckmann, Abril Azócar Guzmán, Sarath Menon, Matthias A. Popp, Jesper R. Pedersen, Ivano E. Castelli, Jörg Waitelonis, Wolfgang Wenzel, Jörg Neugebauer, Jörg Schaarschmidt, Tilmann Hickel   +14 more
wiley   +1 more source

Supporting AI Readiness Through Digital Workflows in Materials Science

Advanced Engineering Materials, EarlyView.
Digitalization drives innovation in materials science by connecting data silos and turning heterogeneous processes into reusable research pipelines. Across 13 MaterialDigital projects, digital workflows reveal complementary pathways toward AI‐ready materials research, founded on structured data, persistent artifacts, executable orchestration, and ...
Marian Bruns, Lateef Abdul, Stephan Barth, Martin Glauer, Manuel Günther, Fabian Neuhaus, Jan‐Ole Perschewski, Thomas Bjarsch, Henrik Abel, Johannes Bosch, Niklas Meyer, Peter Hofmann, Marc Drechsler, Alexander Dyck, Dhanunjaya Kumar Nerella, Marvin Tegeler, Oleg Shchyglo, Ingo Steinbach, Timo Klecker, Henk Birkholz, Ehsan Borzabadi Farahani, Bernard Fedelich, Cetin Haftaoglu, Tarakeshwar Lakshmipathy, Elena Garcia Trelles, Christoph Schweizer, Reza Darvishi Kamachali, Lukas Koschmieder, Janin Eiken, Markus Apel, Sung‐Min Wi, Jiangdong Zhao, Andreas Fezer, Nicolas Christ, Patrick Schneider, Eldor Urinov, Veit Königer, Volker Knoblauch, Janik Harter, Thomas Seifert, Thitichai Janpheng, Florian Fuchs, Fabian Teichert, Jörg Schuster, Anke Bardehle, Andreas Limper, Ulrich Giese, Carlos Lucke, Mario Beiner, Christoph Gögelein, Lisa Leuchtenberger‐Engel, Christian Hopmann, Felix Wentzien, Heike Wittek, Benjamin Klie, Alexander Röhrs, Ludger Overmeyer, Achraf Atila, Marcel Sadowski, Leopold Talirz, Jan Janssen, Jesper R. Pedersen, Peter Beck, Tejs Vegge, Ivano E. Castelli, Wolfgang Wenzel, Tilmann Hickel, Jörg Schaarschmidt   +67 more
wiley   +1 more source