Properties of radiation defects and threshold energy of displacement in zirconium hydride obtained by new deep-learning potential

Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of displacement is an important quantity of the number of radiation defects produced, which helps us to predict the evolution of radiation defects in ZrH_(2).Molecular dynamics(MD) and ab initio molecular dynamics(AIMD) are two main methods of calculating the threshold energy of displacement. The MD simulations with empirical potentials often cannot accurately depict the transitional states that lattice atoms must surpass to reach an interstitial state. Additionally, the AIMD method is unable to perform largescale calculation, which poses a computational challenge beyond the simulation range of density functional theory. Machine learning potentials are renowned for their high accuracy and efficiency, making them an increasingly preferred choice for molecular dynamics simulations. In this work, we develop an accurate potential energy model for the ZrH_(2) system by using the deep-potential(DP) method. The DP model has a high degree of agreement with first-principles calculations for the typical defect energy and mechanical properties of the ZrH_(2) system, including the basic bulk properties, formation energy of point defects, as well as diffusion behavior of hydrogen and zirconium. By integrating the DP model with Ziegler–Biersack–Littmark(ZBL) potential, we can predict the threshold energy of displacement of zirconium and hydrogen in ε-ZrH_(2).

Discrimination of foodborne pathogenic bacteria using synchrotron FTIR microspectroscopy

Traditional Fourier transform infrared(FTIR)spectroscopy has been recognized as a valuable method to characterize and classify kinds of microorganisms.In this study,combined with multivariate statistical analysis,synchrotron radiation-based FTIR(SR-FTIR) microspectroscopy was applied to identify and discriminate ten foodborne bacterial strains.Our results show that the whole spectra(3000-900 cm^(-1)) and three subdivided spectral regions(3000-2800,1800-1500 and 1200-900 cm^(-1),representing lipids,proteins and polysaccharides,respectively) can be used to type bacteria.Either the whole spectra or the three subdivided spectra are good for discriminating the bacteria at levels of species and subspecies,but the whole spectra should be given preference at the genus level.The findings demonstrate that SR-FTIR microspectroscopy is a powerful tool to identify and classify foodborne pathogenic bacteria at the genus,species and subspecies level.

A new cave-dwelling blind loach, Triplophysa erythraea sp. nov.(Cypriniformes: Nemacheilidae), from Hunan Province, China

DEAR EDITOR, A new blind loach species, Triplophysa erythraea sp. nov., from a karst cave in Hunan Province, central south China, is described based on morphology and cyt b gene sequencing. It can be distinguished from other species of Triplophysa by the following combi nation of characters: eyes absent;body scaleless and colorless;caudal-fin 17;maxillary barbel Ion gest;fins tran sparent, compressed pectoral-fin reachi ng 2/3 distanee between pectoral-fin and pelvic-fin origins;pelvicfin and dorsal-fin origins relative;posterior chamber of airbladder well developed, Iong, oval, and dissociative.

Synchrotron FTIR spectroscopy reveals molecular changes in Escherichia coli upon Cu^2＋ exposure

Copper ions(e.g.,Cu^(2+)) have outstanding antibacterial properties,but the exact mechanism is rather complex and not fully understood.In this work,synchrotron Fourier transform infrared(FTIR) spectroscopy was used as an analytical tool to investigate the CuCl_2-induced biochemical changes in Escherichia coli.Our spectral measurements indicated that this technique is sensitive enough to detect changes in membrane lipids,nucleic acids,peptidoglycans and proteins of Cu^(2+)-treated bacteria.Interestingly,for short-time treated cells,the effects on phospholipid composition were clearly shown,while no significant alterations of proteins,nucleic acids and peptidoglycans were found.PeakForce quantitative nano-mechanics mode atomic force microscopy(AFM)confirmed the changes in the topography and mechanical properties of bacteria upon the Cu^(2+) exposure.This study demonstrated that FTIR spectroscopy combined with AFM can provide more comprehensive evaluation on the biochemical and mechanical responses of bacteria to copper.