The thermodynamic properties of CeO2 have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.
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http://dx.doi.org/10.1063/1.4905121 | DOI Listing |
Astrobiology
January 2025
NASA Goddard Space Flight Center, Greenbelt, Maryland, USA.
Meteoritic impacts on planetary surfaces deliver a significant amount of energy that can produce prebiotic organic compounds such as cyanides, which may be a key step to the formation of biomolecules. To study the chemical processes of impact-induced organic synthesis, we simulated the physicochemical processes of hypervelocity impacts (HVI) in experiments with both high-speed C projectiles and laser ablation. In the first approach, a C beam was accelerated to collide with ammonium nitrate (NHNO) to reproduce the shock process and plume generation of meteoritic impacts on nitrogen-rich planetary surfaces.
View Article and Find Full Text PDFEnviron Monit Assess
January 2025
Department of Botany, Bacha Khan University, Charsadda, Charsadda, 24420, Khyber Pakhtunkhwa, Pakistan.
Wastewater is commonly contaminated with many pharmaceutical pollutants, so an efficient purification method is required for their removal from wastewater. In this regard, an innovative tertiary Se/SnO@CMC/Fe-GA nanocomposite was synthesized through encapsulation of metal organic frameworks (Fe-glutaric acid) onto Se/SnO-embedded-sodium carboxy methyl cellulose matrix to thoroughly evaluate its effectiveness for adsorption of levofloxacin drug from wastewater. The prepared Se/SnO@CMC/Fe-GA nanocomposite was analyzed via UV-Vis spectroscopy, Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), thermo gravimetric analysis (TGA), energy dispersive X-ray (EDX), and X-ray diffraction (XRD) to valuate optical property, size, morphology, thermal stability, and chemical composition.
View Article and Find Full Text PDFJ Sep Sci
January 2025
School of Chemistry and Environment, Southwest Minzu University, Chengdu, China.
Monomer compounds from natural products are the major source of active pharmaceutical molecules, which provide great opportunities for discovering of new drugs. However, natural products contain a large number of rather complex compounds. It is difficult to obtain high-purity monomer compounds from complex natural products.
View Article and Find Full Text PDFJ Biomed Opt
January 2025
Texas A&M University, Department of Biomedical Engineering, College Station, Texas, United States.
Significance: Accurate values of skin optical properties are essential for developing reliable computational models and optimizing optical imaging systems. However, published values show a large variability due to a variety of factors, including differences in sample collection, preparation, experimental methodology, and analysis.
Aim: We aim to explore the influence of storage conditions on the optical properties of the excised skin from 400 to 1100 nm.
Nature
January 2025
Department of Physics, Columbia University, New York, NY, USA.
The discovery of superconductivity in twisted bilayer and trilayer graphene has generated tremendous interest. The key feature of these systems is an interplay between interlayer coupling and a moiré superlattice that gives rise to low-energy flat bands with strong correlations. Flat bands can also be induced by moiré patterns in lattice-mismatched and/or twisted heterostructures of other two-dimensional materials, such as transition metal dichalcogenides (TMDs).
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