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For the Nd-Fe-B permanent magnets, a prototype thermodynamic database of the 8-element system (Nd, Fe, B, Al, Co, Cu, Dy, Ga) was constructed based on literature data and assessed parameters in the present work. The magnetic excess Gibbs energy of the NdFeB compound was reassessed using thoroughly measured heat capacity data. The Dy-Nd binary system was reassessed based on formation energies estimated from calculations. The constructed database was applied successfully for estimations of phase equilibria during the grain boundary diffusion processes (GBDP) and the reactions in the hydrogenation decomposition desorption recombination (HDDR) processes.
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http://dx.doi.org/10.1080/14686996.2021.1936627 | DOI Listing |
J Environ Radioact
September 2025
Analytical Chemistry and Control Department, Hot Laboratories and Waste Management Center (HLWMC), Egyptian Atomic Energy Authority (EAEA), 13759, Cairo, Egypt.
The huge volume waste of the produced water (PW) associated with petroleum extraction poses significant hazards to the surrounded environment due to its complex composition and the presence of various hazardous pollutants, including organic, inorganic, biological contaminants, and natural occurring radioactive materials (NORM). This study was conducted to investigate the factors affecting the removal of the long-lived radium isotopes, i.e.
View Article and Find Full Text PDFJ Phys Chem Lett
August 2025
U.S. DOE National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States.
Fuel cells are a vital clean energy technology that converts chemical energy directly into electricity with high efficiency, making them a cornerstone of a sustainable energy future. Herein, we investigate the thermal and chemical lattice expansion behavior of hydrated BaZrYO using machine learning-accelerated molecular dynamics simulations. Our results reproduce the experimentally observed nonmonotonic and anomalous temperature dependence of lattice expansion, which we attribute to the competing effects of thermal expansion and dehydration, two mechanisms that influence the lattice expansion in opposite directions.
View Article and Find Full Text PDFSens Actuators Rep
June 2025
Department of Chemistry, Georgia State University, Atlanta, Georgia, USA, 30302.
The formation of cluster aggregates in a (super)saturated solution prior to protein nucleation is crucial to overcoming the thermodynamic energy barrier which enables further growth of single crystals. This process is important for single crystal growth, separation and energy conversion among other important applications. For structural determination of biomacromolecules, neutron crystallography holds unique advantages in resolving hydrogen/proton over other structure determination techniques but faces technical obstacles in requiring large high-quality single crystals and preferentially hydrogen-deuterium exchanges.
View Article and Find Full Text PDFInt J Mol Sci
July 2025
Prototyping Unit, Edge-Institute, ER-System Mechatronics, A-5440 Golling, Austria.
In this position paper, we argue that the conventional understanding of 'information' (as generally conceived in science, in a digital fashion) is overly simplistic and not consistently applicable to living systems, which are open systems that cannot be reduced to any kind of 'portion' (building block) ascribed to the category of quantity. Instead, it is a matter of relationships and qualities in an indivisible analogical (and ontological) relationship between any presumed 'software' and 'hardware' (information/matter, psyche/soma). Furthermore, in biological systems, contrary to Shannon's definition, which is well-suited to telecommunications and informatics, any kind of 'information' is the opposite of internal entropy, as it depends directly on order: it is associated with distinction and differentiation, rather than flattening and homogenisation.
View Article and Find Full Text PDFbioRxiv
July 2025
Department of Cell Physiology and Molecular Biophysics, Center for Membrane Protein Research, School of Medicine, Texas Tech University Health Sciences Center, Lubbock, TX, USA.
The major facilitator superfamily (MFS) transporters play significant roles in human health and disease. serovar Typhimurium melibiose permease (MelB), which catalyzes the symport of galactosides with Na, H, or Li, is a prototype of this important transporter superfamilies. We have published the structures of the inward- and outward-facing conformations of MelB with galactoside or Na bound, and determined the binding thermodynamic cycle.
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