Schroederquinlan9379

Online extraction of fission products, such as the medical isotope Mo-99, is a key advantage of the proposed molten salt nuclear reactor design. The chemical and structural behavior of Mo solvated in fluoride salt has been relatively unknown. Ab initio molecular dynamics simulations were employed to examine the behavior of molybdenum in the molten salt FLiNaK (LiF-NaF-KF) for oxidation states between 0 and 6+. Mo complexation was found to vary with the Mo oxidation state, with lower oxidation states tending to result in complexes with more molybdenum ions. Bromopyruvic Complexes containing multiple Mo ions were observed for all Mo oxidation states studied except 5+ and 6+. A relationship between the solubility of a complex and electronic isolation of a complex in a molten salt is explored using the Bader atoms in molecule electron density partitioning scheme, with more volatile complexes exhibiting greater electronic isolation. The impacts of UF4 and H2O on the predominant molybdenum species are also considered. While no impacts on Mo behavior by UF4 were observed, Mo-O interactions may inhibit the formation of complexes containing multiple Mo ions.We have investigated the effect of buckling of particle-stabilized water droplets on the drying kinetics. Particle-stabilized water droplets in an oil phase were prepared and the shrinking modes of the droplets during drying were controlled by the wettability of the particles. We obtained water droplets with and without buckling and used them in drying experiments. The drying times were comparable when the droplets were fully immersed in a thick oil layer. However, when the thickness of the oil layer was smaller than the droplet diameter, the buckled droplets showed faster drying. Observation of the reflection images around the droplets suggested that the buckled droplets preferentially shrank in the height direction, while the droplets without buckling isotropically shrank. Mathematical models that assumed diffusion of dissolved water molecules in the oil layer showed good agreement with the experimental data. The effective water-oil interfacial area was constant in the buckled droplets, whereas it shrank in the droplets without buckling. This would be a reason for the faster drying of the partially immersed buckled droplets. Particulate shells on liquid droplets could be used to enhance droplet drying.The effective use of swift ion beams in cancer treatment (known as hadrontherapy) as well as appropriate protection in manned space missions rely on the accurate understanding of the energy delivery to cells that damages their genetic information. The key ingredient characterizing the response of a medium to the perturbation induced by charged particles is its electronic excitation spectrum. By using linear-response time-dependent density functional theory, we obtained the energy and momentum transfer excitation spectrum (the energy-loss function, ELF) of liquid water (the main constituent of biological tissues), which was in excellent agreement with experimental data. The inelastic scattering cross sections obtained from this ELF, together with the elastic scattering cross sections derived by considering the condensed phase nature of the medium, were used to perform accurate Monte Carlo simulations of the energy deposited by swift carbon ions in liquid water and carried away by the generated secondary electrons, producing inelastic events such as ionization, excitation, and dissociative electron attachment (DEA). The latter are strongly correlated with cellular death, which is scored in sensitive volumes with the size of two DNA convolutions. The sizes of the clusters of damaging events for a wide range of carbon-ion energies, from those relevant to hadrontherapy up to those for cosmic radiation, predict with unprecedented statistical accuracy the nature and relative magnitude of the main inelastic processes contributing to radiation biodamage, confirming that ionization accounts for the vast majority of complex damage. DEA, typically regarded as a very relevant biodamage mechanism, surprisingly plays a minor role in carbon-ion induced clusters of harmful events.Using the first-principles calculations, we report the existence of the single-layer (SL) dititanium oxide Ti2O (labeled as MOene) that constructs a novel family of MXene based on transition-metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition-metal carbides and/or nitrides. SL Ti2O has high thermal and dynamical stabilities because of the strong Ti-O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of ∼12.0 and 6.3 meV for Li and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg-1), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existing anionic electron on Ti2O surface. Astonishingly, SL Ti2O is also determined to be a superconductor with a superconducting transition temperature (Tc) of ∼9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron-phonon coupling in the low-frequency region. Furthermore, this soft-mode behaves much softer upon applying a compressive strain of 2%, leading to a higher Tc of 11.9 K. Our finding broadens the family of MXenes and could facilitate more experimental efforts toward future nanodevices.Viruses are one of the most efficient pathogenic entities on earth, resulting from millions of years of evolution. Each virus particle carries the minimum number of genes and proteins to ensure their reproduction within host cells, hijacking some host replication machinery. However, the role of some viral proteins is not yet unraveled, with some appearing even redundant. For example, murid herpesvirus 4, the current model for human gammaherpesvirus infection, can bind to cell surface glycosaminoglycans using both glycoproteins gp70 and gH/gL. Here, using atomic force microscopy, we discriminate their relative contribution during virus binding to cell surface glycosaminoglycans. Single-virus force spectroscopy experiments demonstrate that gH/gL is the main actor in glycosaminoglycan binding, engaging more numerous and more stable interactions. We also demonstrated that Fab antibody fragments targeting gH/gL or gp70 appear to be a promising treatment to prevent the attachment of virions to cell surfaces.