The lifetimes of the metastable states are investigated in an Ising-like model associated with thermally bistable systems. A discrete mesoscopic Markovian dynamic is established using an optimized version of the previously presented Monte Carlo entropic sampling method. This is well suited to an extensive study of the role of the physical parameters: temperature, interaction parameter, electronic energy gap. By combining a discrete Markovian mesoscopic dynamic and the absorbing Markov chain technique, we obtain an analytical access to the average lifetime of the metastable state. One-variable and two-variable approximations for the original microscopic master equation are presented and discussed. A typical difference in the thermal dependence of the lifetime of the low- and the high-temperature metastable states is found, and explained as a consequence of the temperature-dependent field associated with the Ising-like model. The validity, the advantages, and the limits of the method are discussed, as well as the possible consequences on the behavior of spin transition systems. A prospective for a possible phenomenological finite-size scaling is presented.
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http://dx.doi.org/10.1103/physreve.60.5139 | DOI Listing |
J Chem Inf Model
January 2025
Department of Modeling and Informatics, Merck & Co., Inc., Rahway, New Jersey 07065, United States.
Potency optimization of macrocyclic peptides can include both modifying intermolecular interactions and modifying the conformational stability of the bioactive conformation. However, the number of possible modifications is vast. To identify modifications that enhance the stability of the binding conformations in a cost-effective manner, there is a need for a high-throughput in-silico method that scores the conformational stability of these modified molecules.
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January 2025
College of Ecology and the Environment, Nanjing Forestry University, Nanjing 210037 China. Electronic address:
Emerging contaminants (ECs) pose great challenges to water treatment technology due to their complexity and high harm. In this paper, the method of dielectric barrier discharge (DBD) plasma coupled with iron-based catalyst (FeNC) activating periodate (PI) was first designed for ECs removal. The ingenious introduction of FeNC not only promotes the Fenton-like reaction of DBD system but also reduces the PI activation energy barrier and accelerates the electron shuttle between PI and pollutants.
View Article and Find Full Text PDFInorg Chem
January 2025
Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai, Miyagi 980-8577, Japan.
This study introduces a new method for synthesizing Cu-containing metastable phases through ion exchange. Traditionally, CuCl has been used as a Cu ion source for solid-state ion exchanges; however, its thermodynamic driving force is often insufficient for complete ion exchange with Li-containing precursors. First-principles calculations have identified CuSO and CuPO as more powerful alternatives, providing a higher driving force than CuCl.
View Article and Find Full Text PDFNat Commun
January 2025
Center for High Pressure Science, State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, 066004, China.
Hydrous aluminosilicates are important deep water-carriers in sediments subducting into the deep mantle. To date, it remains enigmatic how hydrous aluminosilicates withstand extremely high temperatures in the mantle transition zone. Here we systematically investigate the crystal structures and chemical compositions of typical hydrous aluminosilicates using single-crystal X-ray diffraction, electron probe microanalyzer, and nanoscale secondary ion mass spectrometry.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
State Key Laboratory of Explosion Science and Protection Technology, Beijing Institute of Technology, Beijing 100081, China.
Hydrogen embrittlement is a critical issue for zirconium alloys, which receives long-term attention in their applications. The formation of brittle hydrides facilitates crack initiation and propagation, thereby significantly reducing the material's ductility. This study investigates the tensile properties and hydride morphology of a novel zirconium alloy under different hydrogen-charging current densities ranging from 0 to 300 mA/cm, aiming to clarify the influence of hydrides on the fracture behavior of the alloy.
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